You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Showing metabocard for Big gastrin (HMDB0249201)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-11 03:42:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-26 22:59:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0249201 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Big gastrin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 4-{[2-({2-[(2-{[2-({2-[({1-[2-({2-[(6-amino-2-{[6-amino-2-({2-[(2-{[3-carboxy-1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(1-{2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl)methylidene]amino}-4-methylpentylidene)amino]ethylidene}amino)ethylidene]amino}-4-(C-hydroxycarbonimidoyl)butylidene)amino]acetyl}pyrrolidin-2-yl)methylidene]amino}ethylidene)amino]ethylidene}amino)ethylidene]amino}ethylidene)amino]propylidene}amino)propylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyhexylidene]amino}-1-hydroxyhexylidene)amino]-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene}amino)acetyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-4-carboxy-1-hydroxybutylidene)amino]-4-carboxy-1-hydroxybutylidene}amino)-4-carboxy-1-hydroxybutylidene]amino}-4-[({[1-({[({[1-({1-[(2-carboxy-1-{[1-(C-hydroxycarbonimidoyl)-2-phenylethyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]-3-(methylsulfanyl)propyl}-C-hydroxycarbonimidoyl)-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]methyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]butanoic acid belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Based on a literature review very few articles have been published on 4-{[2-({2-[(2-{[2-({2-[({1-[2-({2-[(6-amino-2-{[6-amino-2-({2-[(2-{[3-carboxy-1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(1-{2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl)methylidene]amino}-4-methylpentylidene)amino]ethylidene}amino)ethylidene]amino}-4-(C-hydroxycarbonimidoyl)butylidene)amino]acetyl}pyrrolidin-2-yl)methylidene]amino}ethylidene)amino]ethylidene}amino)ethylidene]amino}ethylidene)amino]propylidene}amino)propylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyhexylidene]amino}-1-hydroxyhexylidene)amino]-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene}amino)acetyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-4-carboxy-1-hydroxybutylidene)amino]-4-carboxy-1-hydroxybutylidene}amino)-4-carboxy-1-hydroxybutylidene]amino}-4-[({[1-({[({[1-({1-[(2-carboxy-1-{[1-(C-hydroxycarbonimidoyl)-2-phenylethyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]-3-(methylsulfanyl)propyl}-C-hydroxycarbonimidoyl)-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]methyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]butanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Big gastrin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Big gastrin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0249201 (Big gastrin)
Mrv1652309112105422D
222227 0 0 0 0 999 V2000
-8.5990 15.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7124 16.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4767 16.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0614 17.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2970 16.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1836 15.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4192 15.6045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8346 15.4081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7213 14.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3723 14.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1367 14.3946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2589 13.2670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9099 12.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7966 11.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0322 11.6326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4476 11.4363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3342 10.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5699 10.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4565 9.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6921 9.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5788 8.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0411 9.6879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.9852 10.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7496 10.4228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8719 9.2952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.5229 8.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4095 7.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6452 7.6608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0605 7.4645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.8532 7.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3157 7.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8090 6.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0332 6.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3501 6.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6079 6.5377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4091 5.3545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.7260 4.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7850 4.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1019 3.6065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5271 3.7087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.5862 2.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9030 2.4233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1609 2.7836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9620 1.6004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2789 1.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3379 0.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0801 -0.0454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6548 -0.1476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7138 -0.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0307 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2885 -1.0727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0897 -2.2559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.8318 -2.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5150 -2.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8908 -3.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6330 -3.7995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2077 -3.9017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2667 -4.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0089 -5.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0679 -5.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8100 -6.2681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3848 -6.3703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5836 -5.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8415 -4.8268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6426 -6.0100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9595 -6.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0185 -7.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7606 -7.6558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3354 -7.7580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3944 -8.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7112 -9.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9691 -8.6831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7703 -9.8663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0871 -10.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3450 -9.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6619 -10.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9197 -10.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2366 -10.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4944 -10.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1461 -11.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8883 -11.5121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4630 -11.6143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5220 -12.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2642 -12.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9473 -12.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6895 -12.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3726 -12.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1147 -12.5931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8389 -12.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0967 -12.5394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8979 -13.7226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2148 -14.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4726 -13.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7895 -14.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0474 -13.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9883 -13.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3642 -14.3896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2738 -15.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0159 -15.3684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5907 -15.4706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6497 -16.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9665 -16.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2244 -16.3957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0256 -17.5790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7260 -18.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5278 -18.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7049 -18.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3945 -18.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5937 -17.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3649 -17.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0216 -18.5067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7792 -18.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0080 -17.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4360 -16.9214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8089 -17.3177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3809 -17.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1521 -18.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3512 -18.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7241 -19.2993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5250 -19.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0970 -19.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8682 -20.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4402 -21.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2411 -20.8846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2114 -21.8754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7538 -18.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1818 -17.7141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5546 -18.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7835 -17.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2114 -16.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4402 -15.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8682 -15.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0673 -15.5343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0970 -14.5435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5843 -17.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1563 -17.7141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8131 -16.3270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6140 -16.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8428 -15.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2707 -14.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4996 -13.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3004 -13.7509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9275 -13.3546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1860 -16.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9868 -16.5251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9572 -17.5159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5292 -18.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3004 -18.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8724 -19.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6436 -20.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8428 -20.4883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2157 -20.8846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3301 -17.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9021 -18.5067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5589 -17.1196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3597 -16.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5885 -16.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0165 -15.5343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3894 -15.9306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6182 -15.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0462 -14.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4191 -14.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9911 -15.5343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6479 -14.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.4487 -13.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0207 -14.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7919 -15.3362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8216 -14.3454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0504 -13.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8513 -13.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4233 -13.9490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0801 -12.5619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.8809 -12.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1097 -11.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5377 -10.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7205 -11.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3602 -10.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.9547 -9.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9273 -8.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6278 -8.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3555 -8.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3828 -9.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6824 -10.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4530 -12.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2538 -12.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2241 -13.7509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.7962 -14.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5970 -14.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1691 -14.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9699 -14.5435 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
19.5419 -15.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5674 -15.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1394 -15.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7665 -15.3362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.5377 -16.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7369 -16.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5080 -17.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0801 -17.7141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7072 -17.3177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1097 -16.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9106 -16.5251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8809 -17.5159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.4530 -18.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2241 -18.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7962 -19.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5970 -19.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1691 -19.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9402 -20.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1394 -20.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5674 -20.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2538 -17.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4826 -17.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8258 -18.5067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6460 17.2388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7593 18.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5237 18.3664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1083 18.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1356 19.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3599 19.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8531 19.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0286 19.0444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3157 18.3339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
17 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
29 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
58 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
74 80 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
83 89 1 0 0 0 0
89 90 2 0 0 0 0
89 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 2 0 0 0 0
95 97 1 0 0 0 0
92 98 1 0 0 0 0
98 99 2 0 0 0 0
98100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 2 0 0 0 0
102104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
104108 1 0 0 0 0
108109 1 0 0 0 0
109110 2 0 0 0 0
109111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
113114 2 0 0 0 0
113115 1 0 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
117118 2 0 0 0 0
117119 1 0 0 0 0
119120 1 0 0 0 0
120121 1 0 0 0 0
121122 1 0 0 0 0
122123 1 0 0 0 0
123124 2 0 0 0 0
123125 1 0 0 0 0
120126 1 0 0 0 0
126127 2 0 0 0 0
126128 1 0 0 0 0
128129 1 0 0 0 0
129130 1 0 0 0 0
130131 1 0 0 0 0
131132 1 0 0 0 0
132133 2 0 0 0 0
132134 1 0 0 0 0
129135 1 0 0 0 0
135136 2 0 0 0 0
135137 1 0 0 0 0
137138 1 0 0 0 0
138139 1 0 0 0 0
139140 1 0 0 0 0
140141 1 0 0 0 0
141142 2 0 0 0 0
141143 1 0 0 0 0
138144 1 0 0 0 0
144145 2 0 0 0 0
144146 1 0 0 0 0
146147 1 0 0 0 0
147148 1 0 0 0 0
148149 1 0 0 0 0
149150 1 0 0 0 0
150151 2 0 0 0 0
150152 1 0 0 0 0
147153 1 0 0 0 0
153154 2 0 0 0 0
153155 1 0 0 0 0
155156 1 0 0 0 0
156157 1 0 0 0 0
157158 2 0 0 0 0
157159 1 0 0 0 0
159160 1 0 0 0 0
160161 1 0 0 0 0
160162 1 0 0 0 0
162163 2 0 0 0 0
162164 1 0 0 0 0
164165 1 0 0 0 0
165166 1 0 0 0 0
166167 2 0 0 0 0
166168 1 0 0 0 0
168169 1 0 0 0 0
169170 1 0 0 0 0
170171 2 0 0 0 0
170172 1 0 0 0 0
172173 1 0 0 0 0
173174 1 0 0 0 0
174175 1 0 0 0 0
175176 2 0 0 0 0
176177 1 0 0 0 0
177178 1 0 0 0 0
178179 2 0 0 0 0
179180 1 0 0 0 0
180181 2 0 0 0 0
181182 1 0 0 0 0
182183 2 0 0 0 0
178183 1 0 0 0 0
175183 1 0 0 0 0
173184 1 0 0 0 0
184185 2 0 0 0 0
184186 1 0 0 0 0
186187 1 0 0 0 0
187188 1 0 0 0 0
188189 1 0 0 0 0
189190 1 0 0 0 0
190191 1 0 0 0 0
187192 1 0 0 0 0
192193 2 0 0 0 0
192194 1 0 0 0 0
194195 1 0 0 0 0
195196 1 0 0 0 0
196197 1 0 0 0 0
197198 2 0 0 0 0
197199 1 0 0 0 0
195200 1 0 0 0 0
200201 2 0 0 0 0
200202 1 0 0 0 0
202203 1 0 0 0 0
203204 1 0 0 0 0
204205 1 0 0 0 0
205206 2 0 0 0 0
206207 1 0 0 0 0
207208 2 0 0 0 0
208209 1 0 0 0 0
209210 2 0 0 0 0
205210 1 0 0 0 0
203211 1 0 0 0 0
211212 2 0 0 0 0
211213 1 0 0 0 0
5214 1 0 0 0 0
214215 1 0 0 0 0
215216 2 0 0 0 0
215217 1 0 0 0 0
217218 1 0 0 0 0
218219 1 0 0 0 0
219220 1 0 0 0 0
220221 2 0 0 0 0
220222 1 0 0 0 0
217222 1 0 0 0 0
M END
3D MOL for HMDB0249201 (Big gastrin)HMDB0249201
RDKit 3D
Big gastrin
416421 0 0 0 0 0 0 0 0999 V2000
-11.4211 -4.1940 5.5081 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9222 -2.5326 6.0902 S 0 0 0 0 0 0 0 0 0 0 0 0
-11.1690 -1.2833 5.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0443 -0.6408 4.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4040 0.0941 2.9535 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4327 1.1125 3.1451 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.5878 1.7733 2.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5129 1.5597 1.0350 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6324 2.8346 2.7819 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4541 3.0581 1.9338 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6599 3.1771 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1223 2.1510 -0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3972 2.4744 -1.6658 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0541 3.6941 -1.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4989 4.3610 -2.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1323 5.5250 -2.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3192 5.9675 -1.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8662 5.2936 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1809 4.0523 -0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2591 2.1105 4.0836 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1885 3.0680 5.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2342 4.2475 4.7598 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1909 2.6488 6.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2005 3.8056 6.8542 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6936 5.0383 6.6647 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4188 5.1875 6.5147 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5507 6.3122 6.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7206 7.0285 5.4816 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4216 7.5339 5.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7979 7.5487 6.6666 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8355 8.0332 4.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3281 9.3985 4.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5408 7.7216 3.9036 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5988 6.7966 4.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8070 6.0561 5.3169 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3648 6.6627 3.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2916 5.8864 3.9605 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3013 5.5043 2.9435 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4882 5.8850 1.7439 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1052 4.7644 3.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8437 5.8644 3.8536 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8141 6.9160 2.7649 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6044 8.1135 3.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6539 8.3665 4.3956 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2320 8.8957 2.2384 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3811 3.6867 2.7008 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4858 2.9174 2.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6746 3.1558 2.4095 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0923 1.4925 1.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9505 0.5808 2.6517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6144 1.0937 4.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8711 0.9273 4.8629 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6674 0.0254 4.6157 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1735 1.8404 5.9015 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4839 1.2920 0.4231 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9088 0.2500 -0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2303 -0.6026 0.1010 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0921 0.4334 -1.8693 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3709 0.4440 -2.6137 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1487 -0.7920 -2.7717 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1923 -0.6191 -3.8155 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1413 0.3526 -4.6328 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2287 -1.4781 -3.9610 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1356 -0.0131 -2.7523 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8714 -0.4719 -3.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9740 -0.7964 -3.3335 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3939 -0.4068 -5.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5460 0.1404 -5.8448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2606 0.4038 -7.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1159 -0.7722 -8.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1216 -1.4590 -8.3251 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3105 -1.2870 -8.7366 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4276 -1.4003 -5.5191 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8094 -2.7597 -5.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2952 -3.4417 -4.3405 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9621 -3.2767 -6.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7030 -4.3166 -5.5668 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7784 -5.6663 -5.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0907 -6.5625 -5.8909 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9110 -6.2090 -4.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0535 -5.0796 -3.5751 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2789 -5.3478 -2.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6294 -6.5029 -1.8634 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0207 -4.2847 -1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6552 -5.0346 -0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9936 -4.0165 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1499 -3.2592 0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2782 -3.4256 -0.2715 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3431 -2.4180 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3844 -2.6316 -0.8421 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0985 -1.1234 0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8439 -0.1169 -0.3102 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5515 1.2599 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7035 1.6273 0.6737 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2972 2.2380 -1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1704 3.1161 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8697 2.0807 0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0927 2.5037 1.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3034 3.6869 2.1506 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1052 1.6843 1.3393 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3516 2.9565 -1.7905 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2122 3.6804 -1.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0686 3.8217 -0.0545 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1623 4.2391 -2.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1451 4.1846 -3.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9152 4.9852 -4.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2665 4.7860 -5.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4424 3.4147 -6.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7358 3.1960 -7.6920 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7786 3.9185 -1.8313 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6617 4.7123 -2.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8683 5.8876 -2.6256 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6630 4.1639 -2.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7509 5.2283 -2.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8521 6.0538 -3.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3660 6.3220 -3.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6676 7.5077 -4.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1211 7.4825 -5.6326 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0755 3.4670 -0.9309 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4680 3.0969 -0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3177 3.4330 -1.7803 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0110 2.4010 0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4318 1.3952 1.0178 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9471 0.8877 2.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9501 1.5340 2.6470 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2517 -0.1548 2.9113 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0064 -1.0494 3.8325 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7704 -1.0210 5.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9667 0.1121 5.7263 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4377 -2.3273 5.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1921 -2.2574 5.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7729 -1.2705 6.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2106 -0.2648 7.1428 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1374 -1.4414 6.9051 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7251 -3.2463 6.7571 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8216 -3.8576 7.6682 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3494 -3.5744 7.6962 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3255 -4.9510 8.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1838 -5.5456 8.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7956 -6.0224 7.8374 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4749 -7.2880 7.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4399 -7.8599 7.8473 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4054 -8.0443 6.5838 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3646 -9.1506 5.8604 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5321 -10.5665 6.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7278 -11.0580 7.2191 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3999 -11.3846 4.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5684 -10.5695 3.6652 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3198 -11.0376 2.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9827 -12.2734 2.2381 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3717 -10.3002 1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3789 -9.2587 1.1600 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3916 -8.0805 1.8118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4623 -7.6184 2.3829 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2174 -7.1968 2.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0240 -7.9182 1.9369 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2228 -7.2476 2.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1362 -6.0500 2.8526 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5024 -7.9546 2.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5312 -8.2442 4.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2819 -7.0700 4.7272 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9058 -6.3407 3.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7289 -7.2440 2.4365 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6791 -7.3833 1.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5146 -8.1654 0.4300 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8823 -6.5183 1.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3976 -6.4102 0.0605 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3887 -5.4438 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7775 -4.7982 0.8625 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9400 -5.1048 -1.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5779 -6.0747 -2.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6652 -6.8919 -1.6984 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1105 -7.8258 -2.7869 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2396 -8.8658 -3.1134 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1825 -7.6490 -3.3640 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4579 -3.7661 -1.6690 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9563 -3.0276 -2.8117 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1452 -3.4888 -3.6293 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4184 -1.6023 -2.9267 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7949 -0.9733 -4.0157 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0037 0.4450 -4.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6952 1.1053 -3.5305 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3124 0.9348 -5.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9712 2.2116 -5.8595 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6594 3.3810 -6.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8791 3.5069 -6.4852 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7929 4.5832 -6.6499 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3799 5.8326 -5.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4150 6.9357 -5.8774 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0512 8.2384 -5.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2182 6.9802 -6.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5116 4.9455 -7.9170 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6107 5.7337 -8.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0356 6.7105 -9.4329 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8977 5.4208 -9.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8515 6.5545 -9.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5458 6.9548 -10.6335 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7107 6.3762 -11.7377 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8443 6.5847 -12.9480 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7017 5.5101 -11.1511 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.9004 -0.7975 1.8165 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7681 -0.2514 0.7047 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6037 -2.0851 2.1123 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.9190 -3.0092 1.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3468 -2.1183 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6666 -2.8479 -1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9254 -2.4764 -2.2617 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8135 -3.8518 -0.8062 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8489 -3.4840 2.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6651 -4.5985 2.4804 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0035 -2.3797 2.5511 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9188 -2.7401 3.5684 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0143 -1.6962 4.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1911 -1.6057 5.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6501 -0.4461 6.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9733 -0.2603 7.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8533 -1.4518 8.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3527 -2.6303 7.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0356 -2.7861 6.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7571 -2.7933 2.6656 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9543 -3.9544 2.6936 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5139 -1.8452 1.9028 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4265 -4.0488 4.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1643 -4.6347 4.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2398 -4.8346 6.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8616 -0.4399 5.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2052 -1.6031 4.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9196 -1.1976 3.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6075 0.2329 4.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2872 0.6632 2.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2492 1.3316 4.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1660 3.7470 3.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1672 4.2227 2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4713 2.6467 2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6832 1.2543 -0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1230 1.9653 -2.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3216 4.0108 -3.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4603 6.1215 -3.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8642 6.9183 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0211 5.6274 0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1796 1.1673 4.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3121 2.9568 7.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6598 1.7394 6.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1561 3.5169 7.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8877 6.8087 7.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4376 5.8294 5.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2561 7.1293 4.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5226 7.3608 3.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7490 10.2021 4.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3875 9.5342 4.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4880 9.5689 2.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1552 8.3350 3.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7528 6.1755 2.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0172 7.6675 3.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1080 5.5348 4.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4404 4.3143 4.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5775 6.2531 4.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8937 5.4503 3.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2774 7.3626 2.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9576 6.5695 1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2562 9.8895 2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5422 3.1694 2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0837 1.4042 1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4436 -0.4441 2.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9471 0.5377 2.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7806 0.5079 4.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3272 2.1205 4.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0434 2.8651 5.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2581 1.7787 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8124 1.6569 -1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0670 1.1672 -2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2056 0.9464 -3.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6632 -1.0440 -1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4993 -1.6650 -3.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7238 -1.9271 -3.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0212 -0.6424 -3.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2848 0.5603 -5.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3200 -0.7717 -5.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0792 0.9244 -5.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9135 1.1413 -7.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2339 0.9805 -7.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1564 -0.7299 -8.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1215 -0.9960 -6.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3461 -2.5363 -6.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2471 -3.8784 -6.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6722 -3.8296 -5.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7309 -6.4508 -5.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4495 -7.0547 -3.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0712 -4.1018 -3.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3055 -3.5464 -2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1810 -5.4137 -1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1454 -5.8664 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4039 -3.3547 -0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3214 -4.4228 0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3105 -3.6229 1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8007 -2.1803 0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6091 -1.2114 1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1158 -0.8147 0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5908 -0.4622 -0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9790 1.7159 -1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5620 3.8176 0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9693 3.6287 -0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1199 2.0813 1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7587 1.0732 0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6161 4.3047 2.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3288 4.0077 2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4563 2.9774 -2.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2343 5.4106 -1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1329 3.9074 -3.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6000 3.0302 -3.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9781 4.7981 -4.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6671 6.0843 -4.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1328 4.8272 -5.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3529 5.6355 -6.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5583 3.2821 -6.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1279 2.6593 -5.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8318 2.7058 -7.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5103 4.1435 -8.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5973 3.1354 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8884 3.5032 -3.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6371 5.0833 -1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2222 6.0117 -1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4572 5.5467 -4.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3163 7.0191 -3.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6609 5.3788 -4.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9152 6.0668 -2.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7836 7.7058 -4.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2182 8.3896 -3.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1149 7.8231 -5.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6542 8.1354 -6.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4468 3.2613 -0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7203 3.3356 1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0849 2.4831 0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5665 0.8828 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1980 0.5724 3.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7041 -0.6419 1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9834 -2.1255 3.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4800 -3.0179 4.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5094 -3.2437 5.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3179 -1.9337 4.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8042 -0.7623 7.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6975 -3.6940 6.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6085 -4.6403 9.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5786 -5.6132 7.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0155 -6.4310 9.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6259 -4.7293 9.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7582 -5.7029 7.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8229 -8.7756 7.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4736 -7.5535 6.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9666 -9.0543 4.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6045 -12.4044 4.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1713 -11.3466 4.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0091 -9.5938 3.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4712 -10.8778 0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4649 -9.7960 1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5452 -9.4758 0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2793 -6.6543 2.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2486 -6.3924 1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1060 -8.8133 1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4956 -8.9410 2.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5077 -8.1978 4.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9599 -9.2119 4.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0650 -7.3810 5.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6502 -6.3457 5.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3872 -5.3747 3.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9502 -6.1099 3.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8835 -5.6125 1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6819 -7.1870 1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9949 -7.0553 -0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8810 -4.9764 -2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1949 -5.4597 -3.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9617 -6.6747 -3.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1549 -7.4855 -0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4160 -6.2390 -1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6032 -8.7420 -3.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2076 -9.7102 -2.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1086 -3.3302 -1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2335 -1.1605 -1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5329 -1.7486 -3.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1999 -1.5190 -4.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0427 0.4823 -6.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4057 0.2489 -5.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9038 2.4202 -5.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8228 4.5113 -6.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7292 5.5251 -4.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3096 6.1579 -6.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8748 6.7593 -4.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9564 8.8762 -6.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7083 8.8156 -4.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1860 8.1109 -5.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4368 7.6009 -6.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6476 6.0050 -6.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1549 7.4455 -7.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1823 3.9467 -8.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2681 4.4497 -9.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2908 7.4359 -9.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5211 6.2860 -8.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5723 8.0330 -10.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5469 6.4704 -10.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9523 5.0590 -11.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8004 -2.5568 2.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5367 -3.7448 0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6812 -1.3624 0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1909 -1.5877 -0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8217 -3.6714 -0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1103 -1.4161 2.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1798 -3.7459 3.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7377 -0.7184 4.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0852 -1.5348 4.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7037 0.4997 5.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6105 0.6281 7.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3707 -1.3155 9.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2602 -3.5406 8.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3769 -3.6920 6.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1669 -4.6265 1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2562 -4.1896 3.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
9 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 2 0
38 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
43 45 1 0
40 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
49 55 1 0
55 56 1 0
56 57 2 0
56 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 2 0
61 63 1 0
58 64 1 0
64 65 1 0
65 66 2 0
65 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 2 0
70 72 1 0
67 73 1 0
73 74 1 0
74 75 2 0
74 76 1 0
76 77 1 0
77 78 1 0
78 79 2 0
78 80 1 0
80 81 1 0
81 82 1 0
82 83 2 0
82 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
89 90 2 0
89 91 1 0
91 92 1 0
92 93 1 0
93 94 2 0
93 95 1 0
95 96 1 0
96 97 1 0
97 98 1 0
98 99 1 0
98100 2 0
95101 1 0
101102 1 0
102103 2 0
102104 1 0
104105 1 0
105106 1 0
106107 1 0
107108 1 0
108109 1 0
104110 1 0
110111 1 0
111112 2 0
111113 1 0
113114 1 0
114115 1 0
115116 1 0
116117 1 0
117118 1 0
113119 1 0
119120 1 0
120121 2 0
120122 1 0
122123 1 0
123124 1 0
124125 2 0
124126 1 0
126127 1 0
127128 1 0
128129 2 0
128130 1 0
130131 1 0
131132 1 0
132133 2 0
132134 1 0
130135 1 0
135136 1 0
136137 2 0
136138 1 0
138139 1 0
138140 1 0
140141 1 0
141142 2 0
141143 1 0
143144 1 0
144145 1 0
145146 2 0
145147 1 0
147148 1 0
148149 1 0
149150 2 0
149151 1 0
151152 1 0
152153 1 0
153154 2 0
153155 1 0
155156 1 0
156157 1 0
157158 2 0
157159 1 0
159160 1 0
160161 1 0
161162 1 0
162163 1 0
163164 1 0
164165 2 0
164166 1 0
166167 1 0
167168 1 0
168169 2 0
168170 1 0
170171 1 0
171172 1 0
172173 1 0
173174 1 0
173175 2 0
170176 1 0
176177 1 0
177178 2 0
177179 1 0
179180 1 0
180181 1 0
181182 2 0
181183 1 0
183184 1 0
184185 1 0
185186 2 0
185187 1 0
187188 1 0
188189 1 0
189190 1 0
189191 1 0
187192 1 0
192193 1 0
193194 2 0
193195 1 0
195196 1 0
196197 1 0
197198 1 0
198199 2 0
198200 1 0
5201 1 0
201202 2 0
201203 1 0
203204 1 0
204205 1 0
205206 1 0
206207 2 0
206208 1 0
204209 1 0
209210 2 0
209211 1 0
211212 1 0
212213 1 0
213214 1 0
214215 2 0
215216 1 0
216217 2 0
217218 1 0
218219 2 0
212220 1 0
220221 1 0
220222 2 0
19 11 1 0
88 84 1 0
163159 1 0
200195 1 0
219214 1 0
19 14 1 0
1223 1 0
1224 1 0
1225 1 0
3226 1 0
3227 1 0
4228 1 0
4229 1 0
5230 1 0
6231 1 0
9232 1 0
10233 1 0
10234 1 0
12235 1 0
13236 1 0
15237 1 0
16238 1 0
17239 1 0
18240 1 0
20241 1 0
23242 1 0
23243 1 0
24244 1 0
27245 1 0
27246 1 0
28247 1 0
31248 1 0
32249 1 0
32250 1 0
32251 1 0
33252 1 0
36253 1 0
36254 1 0
37255 1 0
40256 1 0
41257 1 0
41258 1 0
42259 1 0
42260 1 0
45261 1 0
46262 1 0
49263 1 0
50264 1 0
50265 1 0
51266 1 0
51267 1 0
54268 1 0
55269 1 0
58270 1 0
59271 1 0
59272 1 0
60273 1 0
60274 1 0
63275 1 0
64276 1 0
67277 1 0
68278 1 0
68279 1 0
69280 1 0
69281 1 0
72282 1 0
73283 1 0
76284 1 0
76285 1 0
77286 1 0
80287 1 0
80288 1 0
81289 1 0
84290 1 0
85291 1 0
85292 1 0
86293 1 0
86294 1 0
87295 1 0
87296 1 0
91297 1 0
91298 1 0
92299 1 0
95300 1 0
96301 1 0
96302 1 0
97303 1 0
97304 1 0
99305 1 0
99306 1 0
101307 1 0
104308 1 0
105309 1 0
105310 1 0
106311 1 0
106312 1 0
107313 1 0
107314 1 0
108315 1 0
108316 1 0
109317 1 0
109318 1 0
110319 1 0
113320 1 0
114321 1 0
114322 1 0
115323 1 0
115324 1 0
116325 1 0
116326 1 0
117327 1 0
117328 1 0
118329 1 0
118330 1 0
119331 1 0
122332 1 0
122333 1 0
123334 1 0
126335 1 0
126336 1 0
127337 1 0
130338 1 0
131339 1 0
131340 1 0
134341 1 0
135342 1 0
138343 1 0
139344 1 0
139345 1 0
139346 1 0
140347 1 0
143348 1 0
143349 1 0
144350 1 0
147351 1 0
147352 1 0
148353 1 0
151354 1 0
151355 1 0
152356 1 0
155357 1 0
155358 1 0
156359 1 0
159360 1 0
160361 1 0
160362 1 0
161363 1 0
161364 1 0
162365 1 0
162366 1 0
166367 1 0
166368 1 0
167369 1 0
170370 1 0
171371 1 0
171372 1 0
172373 1 0
172374 1 0
174375 1 0
174376 1 0
176377 1 0
179378 1 0
179379 1 0
180380 1 0
183381 1 0
183382 1 0
184383 1 0
187384 1 0
188385 1 0
188386 1 0
189387 1 0
190388 1 0
190389 1 0
190390 1 0
191391 1 0
191392 1 0
191393 1 0
192394 1 0
195395 1 0
196396 1 0
196397 1 0
197398 1 0
197399 1 0
200400 1 0
203401 1 0
204402 1 0
205403 1 0
205404 1 0
208405 1 0
211406 1 0
212407 1 0
213408 1 0
213409 1 0
215410 1 0
216411 1 0
217412 1 0
218413 1 0
219414 1 0
221415 1 0
221416 1 0
M END
3D SDF for HMDB0249201 (Big gastrin)
Mrv1652309112105422D
222227 0 0 0 0 999 V2000
-8.5990 15.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7124 16.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4767 16.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0614 17.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2970 16.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1836 15.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4192 15.6045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8346 15.4081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7213 14.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3723 14.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1367 14.3946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2589 13.2670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9099 12.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7966 11.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0322 11.6326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4476 11.4363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3342 10.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5699 10.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4565 9.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6921 9.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5788 8.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0411 9.6879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.9852 10.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7496 10.4228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8719 9.2952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.5229 8.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4095 7.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6452 7.6608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0605 7.4645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.8532 7.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3157 7.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8090 6.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0332 6.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3501 6.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6079 6.5377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4091 5.3545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.7260 4.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7850 4.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1019 3.6065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5271 3.7087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.5862 2.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9030 2.4233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1609 2.7836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9620 1.6004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2789 1.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3379 0.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0801 -0.0454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6548 -0.1476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7138 -0.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0307 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2885 -1.0727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0897 -2.2559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.8318 -2.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5150 -2.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8908 -3.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6330 -3.7995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2077 -3.9017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2667 -4.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0089 -5.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0679 -5.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8100 -6.2681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3848 -6.3703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5836 -5.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8415 -4.8268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6426 -6.0100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9595 -6.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0185 -7.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7606 -7.6558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3354 -7.7580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3944 -8.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7112 -9.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9691 -8.6831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7703 -9.8663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0871 -10.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3450 -9.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6619 -10.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9197 -10.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2366 -10.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4944 -10.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1461 -11.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8883 -11.5121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4630 -11.6143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5220 -12.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2642 -12.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9473 -12.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6895 -12.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3726 -12.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1147 -12.5931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8389 -12.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0967 -12.5394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8979 -13.7226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2148 -14.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4726 -13.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7895 -14.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0474 -13.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9883 -13.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3642 -14.3896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2738 -15.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0159 -15.3684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5907 -15.4706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6497 -16.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9665 -16.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2244 -16.3957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0256 -17.5790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7260 -18.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5278 -18.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7049 -18.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3945 -18.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5937 -17.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3649 -17.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0216 -18.5067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7792 -18.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0080 -17.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4360 -16.9214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8089 -17.3177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3809 -17.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1521 -18.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3512 -18.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7241 -19.2993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5250 -19.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0970 -19.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8682 -20.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4402 -21.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2411 -20.8846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2114 -21.8754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7538 -18.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1818 -17.7141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5546 -18.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7835 -17.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2114 -16.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4402 -15.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8682 -15.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0673 -15.5343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0970 -14.5435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5843 -17.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1563 -17.7141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8131 -16.3270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6140 -16.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8428 -15.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2707 -14.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4996 -13.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3004 -13.7509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9275 -13.3546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1860 -16.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9868 -16.5251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9572 -17.5159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5292 -18.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3004 -18.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8724 -19.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6436 -20.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8428 -20.4883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2157 -20.8846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3301 -17.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9021 -18.5067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5589 -17.1196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3597 -16.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5885 -16.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0165 -15.5343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3894 -15.9306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6182 -15.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0462 -14.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4191 -14.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9911 -15.5343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6479 -14.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.4487 -13.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0207 -14.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7919 -15.3362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8216 -14.3454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0504 -13.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8513 -13.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4233 -13.9490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0801 -12.5619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.8809 -12.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1097 -11.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5377 -10.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7205 -11.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3602 -10.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.9547 -9.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9273 -8.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6278 -8.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3555 -8.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3828 -9.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6824 -10.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4530 -12.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2538 -12.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2241 -13.7509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.7962 -14.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5970 -14.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1691 -14.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9699 -14.5435 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
19.5419 -15.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5674 -15.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1394 -15.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7665 -15.3362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.5377 -16.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7369 -16.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5080 -17.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0801 -17.7141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7072 -17.3177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1097 -16.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9106 -16.5251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8809 -17.5159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.4530 -18.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2241 -18.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7962 -19.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5970 -19.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1691 -19.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9402 -20.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1394 -20.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5674 -20.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2538 -17.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4826 -17.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8258 -18.5067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6460 17.2388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7593 18.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5237 18.3664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1083 18.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1356 19.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3599 19.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8531 19.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0286 19.0444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3157 18.3339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
17 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
29 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
58 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
74 80 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
83 89 1 0 0 0 0
89 90 2 0 0 0 0
89 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 2 0 0 0 0
95 97 1 0 0 0 0
92 98 1 0 0 0 0
98 99 2 0 0 0 0
98100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 2 0 0 0 0
102104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
104108 1 0 0 0 0
108109 1 0 0 0 0
109110 2 0 0 0 0
109111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
113114 2 0 0 0 0
113115 1 0 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
117118 2 0 0 0 0
117119 1 0 0 0 0
119120 1 0 0 0 0
120121 1 0 0 0 0
121122 1 0 0 0 0
122123 1 0 0 0 0
123124 2 0 0 0 0
123125 1 0 0 0 0
120126 1 0 0 0 0
126127 2 0 0 0 0
126128 1 0 0 0 0
128129 1 0 0 0 0
129130 1 0 0 0 0
130131 1 0 0 0 0
131132 1 0 0 0 0
132133 2 0 0 0 0
132134 1 0 0 0 0
129135 1 0 0 0 0
135136 2 0 0 0 0
135137 1 0 0 0 0
137138 1 0 0 0 0
138139 1 0 0 0 0
139140 1 0 0 0 0
140141 1 0 0 0 0
141142 2 0 0 0 0
141143 1 0 0 0 0
138144 1 0 0 0 0
144145 2 0 0 0 0
144146 1 0 0 0 0
146147 1 0 0 0 0
147148 1 0 0 0 0
148149 1 0 0 0 0
149150 1 0 0 0 0
150151 2 0 0 0 0
150152 1 0 0 0 0
147153 1 0 0 0 0
153154 2 0 0 0 0
153155 1 0 0 0 0
155156 1 0 0 0 0
156157 1 0 0 0 0
157158 2 0 0 0 0
157159 1 0 0 0 0
159160 1 0 0 0 0
160161 1 0 0 0 0
160162 1 0 0 0 0
162163 2 0 0 0 0
162164 1 0 0 0 0
164165 1 0 0 0 0
165166 1 0 0 0 0
166167 2 0 0 0 0
166168 1 0 0 0 0
168169 1 0 0 0 0
169170 1 0 0 0 0
170171 2 0 0 0 0
170172 1 0 0 0 0
172173 1 0 0 0 0
173174 1 0 0 0 0
174175 1 0 0 0 0
175176 2 0 0 0 0
176177 1 0 0 0 0
177178 1 0 0 0 0
178179 2 0 0 0 0
179180 1 0 0 0 0
180181 2 0 0 0 0
181182 1 0 0 0 0
182183 2 0 0 0 0
178183 1 0 0 0 0
175183 1 0 0 0 0
173184 1 0 0 0 0
184185 2 0 0 0 0
184186 1 0 0 0 0
186187 1 0 0 0 0
187188 1 0 0 0 0
188189 1 0 0 0 0
189190 1 0 0 0 0
190191 1 0 0 0 0
187192 1 0 0 0 0
192193 2 0 0 0 0
192194 1 0 0 0 0
194195 1 0 0 0 0
195196 1 0 0 0 0
196197 1 0 0 0 0
197198 2 0 0 0 0
197199 1 0 0 0 0
195200 1 0 0 0 0
200201 2 0 0 0 0
200202 1 0 0 0 0
202203 1 0 0 0 0
203204 1 0 0 0 0
204205 1 0 0 0 0
205206 2 0 0 0 0
206207 1 0 0 0 0
207208 2 0 0 0 0
208209 1 0 0 0 0
209210 2 0 0 0 0
205210 1 0 0 0 0
203211 1 0 0 0 0
211212 2 0 0 0 0
211213 1 0 0 0 0
5214 1 0 0 0 0
214215 1 0 0 0 0
215216 2 0 0 0 0
215217 1 0 0 0 0
217218 1 0 0 0 0
218219 1 0 0 0 0
219220 1 0 0 0 0
220221 2 0 0 0 0
220222 1 0 0 0 0
217222 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0249201
> <DATABASE_NAME>
hmdb
> <SMILES>
CSCCC(NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)CNC(=O)CNC(=O)C(C)NC(=O)CNC(=O)C(CCC(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(CCC(O)=O)NC(=O)CNC(=O)CNC(=O)C1CCCN1C(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CNC(=O)CNC(=O)C(CC(O)=O)NC(=O)C(C)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C1CCCN1C(=O)CNC(=O)C(CCC(N)=O)NC(=O)CNC(=O)CNC(=O)C(CC(C)C)NC(=O)C1CCC(=O)N1)C(=O)NC(CC(O)=O)C(=O)NC(CC1=CC=CC=C1)C(N)=O
> <INCHI_IDENTIFIER>
InChI=1S/C132H194N40O49S/c1-66(2)45-84(169-125(214)78-27-34-92(175)156-78)120(209)147-54-96(179)143-60-103(186)158-75(25-32-90(135)173)117(206)152-64-106(189)171-42-15-23-88(171)131(220)150-56-98(181)140-51-93(176)139-52-94(177)141-58-100(183)155-68(4)116(205)168-86(48-112(199)200)121(210)148-55-97(180)142-59-102(185)157-73(21-11-13-40-133)122(211)161-74(22-12-14-41-134)123(212)162-76(26-33-91(136)174)119(208)153-65-107(190)172-43-16-24-89(172)132(221)151-57-99(182)144-61-104(187)159-79(29-36-109(193)194)124(213)164-81(31-38-111(197)198)127(216)165-80(30-37-110(195)196)126(215)163-77(28-35-108(191)192)118(207)149-63-101(184)154-67(3)115(204)146-53-95(178)145-62-105(188)160-85(47-70-50-138-72-20-10-9-19-71(70)72)129(218)166-82(39-44-222-5)128(217)170-87(49-113(201)202)130(219)167-83(114(137)203)46-69-17-7-6-8-18-69/h6-10,17-20,50,66-68,73-89,138H,11-16,21-49,51-65,133-134H2,1-5H3,(H2,135,173)(H2,136,174)(H2,137,203)(H,139,176)(H,140,181)(H,141,177)(H,142,180)(H,143,179)(H,144,182)(H,145,178)(H,146,204)(H,147,209)(H,148,210)(H,149,207)(H,150,220)(H,151,221)(H,152,206)(H,153,208)(H,154,184)(H,155,183)(H,156,175)(H,157,185)(H,158,186)(H,159,187)(H,160,188)(H,161,211)(H,162,212)(H,163,215)(H,164,213)(H,165,216)(H,166,218)(H,167,219)(H,168,205)(H,169,214)(H,170,217)(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H,199,200)(H,201,202)
> <INCHI_KEY>
RZIMNEGTIDYAGZ-UHFFFAOYSA-N
> <FORMULA>
C132H194N40O49S
> <MOLECULAR_WEIGHT>
3157.3
> <EXACT_MASS>
3155.363903961
> <JCHEM_ACCEPTOR_COUNT>
51
> <JCHEM_ATOM_COUNT>
416
> <JCHEM_AVERAGE_POLARIZABILITY>
315.9397904131223
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
44
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-(2-{2-[2-(2-{2-[(1-{2-[2-(6-amino-2-{6-amino-2-[2-(2-{2-[2-(2-{2-[2-(2-{[1-(2-{4-carbamoyl-2-[2-(2-{4-methyl-2-[(5-oxopyrrolidin-2-yl)formamido]pentanamido}acetamido)acetamido]butanamido}acetyl)pyrrolidin-2-yl]formamido}acetamido)acetamido]acetamido}acetamido)propanamido]-3-carboxypropanamido}acetamido)acetamido]hexanamido}hexanamido)-4-carbamoylbutanamido]acetyl}pyrrolidin-2-yl)formamido]acetamido}acetamido)-4-carboxybutanamido]-4-carboxybutanamido}-4-carboxybutanamido)-4-({[(1-{[({[(1-{[1-({1-[(1-carbamoyl-2-phenylethyl)carbamoyl]-2-carboxyethyl}carbamoyl)-3-(methylsulfanyl)propyl]carbamoyl}-2-(1H-indol-3-yl)ethyl)carbamoyl]methyl}carbamoyl)methyl]carbamoyl}ethyl)carbamoyl]methyl}carbamoyl)butanoic acid
> <ALOGPS_LOGP>
-0.77
> <JCHEM_LOGP>
-32.383344879451556
> <ALOGPS_LOGS>
-4.81
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
3.2261862592768655
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.845501880038952
> <JCHEM_PKA_STRONGEST_BASIC>
10.506492488673267
> <JCHEM_POLAR_SURFACE_AREA>
1392.7199999999993
> <JCHEM_REFRACTIVITY>
754.8627000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
104
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.90e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
big gastrin
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0249201 (Big gastrin)HMDB0249201
RDKit 3D
Big gastrin
416421 0 0 0 0 0 0 0 0999 V2000
-11.4211 -4.1940 5.5081 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9222 -2.5326 6.0902 S 0 0 0 0 0 0 0 0 0 0 0 0
-11.1690 -1.2833 5.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0443 -0.6408 4.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4040 0.0941 2.9535 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4327 1.1125 3.1451 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.5878 1.7733 2.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5129 1.5597 1.0350 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6324 2.8346 2.7819 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4541 3.0581 1.9338 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6599 3.1771 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1223 2.1510 -0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3972 2.4744 -1.6658 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0541 3.6941 -1.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4989 4.3610 -2.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1323 5.5250 -2.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3192 5.9675 -1.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8662 5.2936 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1809 4.0523 -0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2591 2.1105 4.0836 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1885 3.0680 5.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2342 4.2475 4.7598 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1909 2.6488 6.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2005 3.8056 6.8542 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6936 5.0383 6.6647 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4188 5.1875 6.5147 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5507 6.3122 6.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7206 7.0285 5.4816 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4216 7.5339 5.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7979 7.5487 6.6666 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8355 8.0332 4.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3281 9.3985 4.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5408 7.7216 3.9036 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5988 6.7966 4.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8070 6.0561 5.3169 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3648 6.6627 3.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2916 5.8864 3.9605 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3013 5.5043 2.9435 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4882 5.8850 1.7439 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1052 4.7644 3.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8437 5.8644 3.8536 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8141 6.9160 2.7649 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6044 8.1135 3.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6539 8.3665 4.3956 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2320 8.8957 2.2384 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3811 3.6867 2.7008 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4858 2.9174 2.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6746 3.1558 2.4095 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0923 1.4925 1.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9505 0.5808 2.6517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6144 1.0937 4.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8711 0.9273 4.8629 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6674 0.0254 4.6157 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1735 1.8404 5.9015 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4839 1.2920 0.4231 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9088 0.2500 -0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2303 -0.6026 0.1010 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0921 0.4334 -1.8693 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3709 0.4440 -2.6137 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1487 -0.7920 -2.7717 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1923 -0.6191 -3.8155 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1413 0.3526 -4.6328 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2287 -1.4781 -3.9610 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1356 -0.0131 -2.7523 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8714 -0.4719 -3.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9740 -0.7964 -3.3335 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3939 -0.4068 -5.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5460 0.1404 -5.8448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2606 0.4038 -7.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1159 -0.7722 -8.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1216 -1.4590 -8.3251 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3105 -1.2870 -8.7366 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4276 -1.4003 -5.5191 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8094 -2.7597 -5.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2952 -3.4417 -4.3405 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9621 -3.2767 -6.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7030 -4.3166 -5.5668 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7784 -5.6663 -5.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0907 -6.5625 -5.8909 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9110 -6.2090 -4.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0535 -5.0796 -3.5751 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2789 -5.3478 -2.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6294 -6.5029 -1.8634 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0207 -4.2847 -1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6552 -5.0346 -0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9936 -4.0165 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1499 -3.2592 0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2782 -3.4256 -0.2715 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3431 -2.4180 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3844 -2.6316 -0.8421 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0985 -1.1234 0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8439 -0.1169 -0.3102 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5515 1.2599 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7035 1.6273 0.6737 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2972 2.2380 -1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1704 3.1161 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8697 2.0807 0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0927 2.5037 1.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3034 3.6869 2.1506 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1052 1.6843 1.3393 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3516 2.9565 -1.7905 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2122 3.6804 -1.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0686 3.8217 -0.0545 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1623 4.2391 -2.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1451 4.1846 -3.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9152 4.9852 -4.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2665 4.7860 -5.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4424 3.4147 -6.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7358 3.1960 -7.6920 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7786 3.9185 -1.8313 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6617 4.7123 -2.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8683 5.8876 -2.6256 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6630 4.1639 -2.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7509 5.2283 -2.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8521 6.0538 -3.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3660 6.3220 -3.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6676 7.5077 -4.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1211 7.4825 -5.6326 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0755 3.4670 -0.9309 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4680 3.0969 -0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3177 3.4330 -1.7803 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0110 2.4010 0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4318 1.3952 1.0178 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9471 0.8877 2.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9501 1.5340 2.6470 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2517 -0.1548 2.9113 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0064 -1.0494 3.8325 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7704 -1.0210 5.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9667 0.1121 5.7263 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4377 -2.3273 5.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1921 -2.2574 5.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7729 -1.2705 6.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2106 -0.2648 7.1428 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1374 -1.4414 6.9051 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7251 -3.2463 6.7571 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8216 -3.8576 7.6682 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3494 -3.5744 7.6962 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3255 -4.9510 8.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1838 -5.5456 8.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7956 -6.0224 7.8374 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4749 -7.2880 7.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4399 -7.8599 7.8473 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4054 -8.0443 6.5838 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3646 -9.1506 5.8604 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5321 -10.5665 6.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7278 -11.0580 7.2191 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3999 -11.3846 4.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5684 -10.5695 3.6652 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3198 -11.0376 2.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9827 -12.2734 2.2381 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3717 -10.3002 1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3789 -9.2587 1.1600 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3916 -8.0805 1.8118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4623 -7.6184 2.3829 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2174 -7.1968 2.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0240 -7.9182 1.9369 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2228 -7.2476 2.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1362 -6.0500 2.8526 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5024 -7.9546 2.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5312 -8.2442 4.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2819 -7.0700 4.7272 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9058 -6.3407 3.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7289 -7.2440 2.4365 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6791 -7.3833 1.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5146 -8.1654 0.4300 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8823 -6.5183 1.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3976 -6.4102 0.0605 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3887 -5.4438 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7775 -4.7982 0.8625 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9400 -5.1048 -1.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5779 -6.0747 -2.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6652 -6.8919 -1.6984 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1105 -7.8258 -2.7869 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2396 -8.8658 -3.1134 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1825 -7.6490 -3.3640 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4579 -3.7661 -1.6690 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9563 -3.0276 -2.8117 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1452 -3.4888 -3.6293 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4184 -1.6023 -2.9267 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7949 -0.9733 -4.0157 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0037 0.4450 -4.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6952 1.1053 -3.5305 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3124 0.9348 -5.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9712 2.2116 -5.8595 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6594 3.3810 -6.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8791 3.5069 -6.4852 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7929 4.5832 -6.6499 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3799 5.8326 -5.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4150 6.9357 -5.8774 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0512 8.2384 -5.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2182 6.9802 -6.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5116 4.9455 -7.9170 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6107 5.7337 -8.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0356 6.7105 -9.4329 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8977 5.4208 -9.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8515 6.5545 -9.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5458 6.9548 -10.6335 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7107 6.3762 -11.7377 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8443 6.5847 -12.9480 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7017 5.5101 -11.1511 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.9004 -0.7975 1.8165 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7681 -0.2514 0.7047 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6037 -2.0851 2.1123 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.9190 -3.0092 1.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3468 -2.1183 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6666 -2.8479 -1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9254 -2.4764 -2.2617 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8135 -3.8518 -0.8062 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8489 -3.4840 2.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6651 -4.5985 2.4804 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0035 -2.3797 2.5511 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9188 -2.7401 3.5684 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0143 -1.6962 4.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1911 -1.6057 5.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6501 -0.4461 6.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9733 -0.2603 7.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8533 -1.4518 8.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3527 -2.6303 7.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0356 -2.7861 6.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7571 -2.7933 2.6656 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9543 -3.9544 2.6936 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5139 -1.8452 1.9028 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4265 -4.0488 4.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1643 -4.6347 4.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2398 -4.8346 6.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8616 -0.4399 5.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2052 -1.6031 4.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9196 -1.1976 3.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6075 0.2329 4.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2872 0.6632 2.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2492 1.3316 4.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1660 3.7470 3.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1672 4.2227 2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4713 2.6467 2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6832 1.2543 -0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1230 1.9653 -2.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3216 4.0108 -3.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4603 6.1215 -3.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8642 6.9183 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0211 5.6274 0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1796 1.1673 4.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3121 2.9568 7.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6598 1.7394 6.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1561 3.5169 7.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8877 6.8087 7.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4376 5.8294 5.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2561 7.1293 4.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5226 7.3608 3.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7490 10.2021 4.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3875 9.5342 4.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4880 9.5689 2.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1552 8.3350 3.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7528 6.1755 2.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0172 7.6675 3.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1080 5.5348 4.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4404 4.3143 4.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5775 6.2531 4.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8937 5.4503 3.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2774 7.3626 2.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9576 6.5695 1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2562 9.8895 2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5422 3.1694 2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0837 1.4042 1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4436 -0.4441 2.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9471 0.5377 2.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7806 0.5079 4.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3272 2.1205 4.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0434 2.8651 5.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2581 1.7787 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8124 1.6569 -1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0670 1.1672 -2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2056 0.9464 -3.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6632 -1.0440 -1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4993 -1.6650 -3.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7238 -1.9271 -3.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0212 -0.6424 -3.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2848 0.5603 -5.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3200 -0.7717 -5.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0792 0.9244 -5.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9135 1.1413 -7.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2339 0.9805 -7.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1564 -0.7299 -8.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1215 -0.9960 -6.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3461 -2.5363 -6.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2471 -3.8784 -6.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6722 -3.8296 -5.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7309 -6.4508 -5.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4495 -7.0547 -3.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0712 -4.1018 -3.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3055 -3.5464 -2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1810 -5.4137 -1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1454 -5.8664 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4039 -3.3547 -0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3214 -4.4228 0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3105 -3.6229 1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8007 -2.1803 0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6091 -1.2114 1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1158 -0.8147 0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5908 -0.4622 -0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9790 1.7159 -1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5620 3.8176 0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9693 3.6287 -0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1199 2.0813 1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7587 1.0732 0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6161 4.3047 2.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3288 4.0077 2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4563 2.9774 -2.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2343 5.4106 -1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1329 3.9074 -3.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6000 3.0302 -3.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9781 4.7981 -4.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6671 6.0843 -4.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1328 4.8272 -5.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3529 5.6355 -6.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5583 3.2821 -6.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1279 2.6593 -5.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8318 2.7058 -7.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5103 4.1435 -8.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5973 3.1354 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8884 3.5032 -3.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6371 5.0833 -1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2222 6.0117 -1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4572 5.5467 -4.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3163 7.0191 -3.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6609 5.3788 -4.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9152 6.0668 -2.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7836 7.7058 -4.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2182 8.3896 -3.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1149 7.8231 -5.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6542 8.1354 -6.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4468 3.2613 -0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7203 3.3356 1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0849 2.4831 0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5665 0.8828 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1980 0.5724 3.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7041 -0.6419 1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9834 -2.1255 3.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4800 -3.0179 4.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5094 -3.2437 5.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3179 -1.9337 4.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8042 -0.7623 7.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6975 -3.6940 6.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6085 -4.6403 9.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5786 -5.6132 7.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0155 -6.4310 9.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6259 -4.7293 9.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7582 -5.7029 7.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8229 -8.7756 7.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4736 -7.5535 6.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9666 -9.0543 4.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6045 -12.4044 4.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1713 -11.3466 4.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0091 -9.5938 3.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4712 -10.8778 0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4649 -9.7960 1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5452 -9.4758 0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2793 -6.6543 2.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2486 -6.3924 1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1060 -8.8133 1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4956 -8.9410 2.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5077 -8.1978 4.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9599 -9.2119 4.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0650 -7.3810 5.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6502 -6.3457 5.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3872 -5.3747 3.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9502 -6.1099 3.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8835 -5.6125 1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6819 -7.1870 1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9949 -7.0553 -0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8810 -4.9764 -2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1949 -5.4597 -3.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9617 -6.6747 -3.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1549 -7.4855 -0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4160 -6.2390 -1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6032 -8.7420 -3.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2076 -9.7102 -2.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1086 -3.3302 -1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2335 -1.1605 -1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5329 -1.7486 -3.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1999 -1.5190 -4.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0427 0.4823 -6.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4057 0.2489 -5.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9038 2.4202 -5.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8228 4.5113 -6.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7292 5.5251 -4.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3096 6.1579 -6.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8748 6.7593 -4.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9564 8.8762 -6.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7083 8.8156 -4.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1860 8.1109 -5.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4368 7.6009 -6.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6476 6.0050 -6.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1549 7.4455 -7.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1823 3.9467 -8.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2681 4.4497 -9.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2908 7.4359 -9.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5211 6.2860 -8.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5723 8.0330 -10.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5469 6.4704 -10.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9523 5.0590 -11.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8004 -2.5568 2.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5367 -3.7448 0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6812 -1.3624 0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1909 -1.5877 -0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8217 -3.6714 -0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1103 -1.4161 2.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1798 -3.7459 3.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7377 -0.7184 4.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0852 -1.5348 4.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7037 0.4997 5.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6105 0.6281 7.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3707 -1.3155 9.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2602 -3.5406 8.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3769 -3.6920 6.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1669 -4.6265 1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2562 -4.1896 3.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
9 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 2 0
38 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
43 45 1 0
40 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
49 55 1 0
55 56 1 0
56 57 2 0
56 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 2 0
61 63 1 0
58 64 1 0
64 65 1 0
65 66 2 0
65 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 2 0
70 72 1 0
67 73 1 0
73 74 1 0
74 75 2 0
74 76 1 0
76 77 1 0
77 78 1 0
78 79 2 0
78 80 1 0
80 81 1 0
81 82 1 0
82 83 2 0
82 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
89 90 2 0
89 91 1 0
91 92 1 0
92 93 1 0
93 94 2 0
93 95 1 0
95 96 1 0
96 97 1 0
97 98 1 0
98 99 1 0
98100 2 0
95101 1 0
101102 1 0
102103 2 0
102104 1 0
104105 1 0
105106 1 0
106107 1 0
107108 1 0
108109 1 0
104110 1 0
110111 1 0
111112 2 0
111113 1 0
113114 1 0
114115 1 0
115116 1 0
116117 1 0
117118 1 0
113119 1 0
119120 1 0
120121 2 0
120122 1 0
122123 1 0
123124 1 0
124125 2 0
124126 1 0
126127 1 0
127128 1 0
128129 2 0
128130 1 0
130131 1 0
131132 1 0
132133 2 0
132134 1 0
130135 1 0
135136 1 0
136137 2 0
136138 1 0
138139 1 0
138140 1 0
140141 1 0
141142 2 0
141143 1 0
143144 1 0
144145 1 0
145146 2 0
145147 1 0
147148 1 0
148149 1 0
149150 2 0
149151 1 0
151152 1 0
152153 1 0
153154 2 0
153155 1 0
155156 1 0
156157 1 0
157158 2 0
157159 1 0
159160 1 0
160161 1 0
161162 1 0
162163 1 0
163164 1 0
164165 2 0
164166 1 0
166167 1 0
167168 1 0
168169 2 0
168170 1 0
170171 1 0
171172 1 0
172173 1 0
173174 1 0
173175 2 0
170176 1 0
176177 1 0
177178 2 0
177179 1 0
179180 1 0
180181 1 0
181182 2 0
181183 1 0
183184 1 0
184185 1 0
185186 2 0
185187 1 0
187188 1 0
188189 1 0
189190 1 0
189191 1 0
187192 1 0
192193 1 0
193194 2 0
193195 1 0
195196 1 0
196197 1 0
197198 1 0
198199 2 0
198200 1 0
5201 1 0
201202 2 0
201203 1 0
203204 1 0
204205 1 0
205206 1 0
206207 2 0
206208 1 0
204209 1 0
209210 2 0
209211 1 0
211212 1 0
212213 1 0
213214 1 0
214215 2 0
215216 1 0
216217 2 0
217218 1 0
218219 2 0
212220 1 0
220221 1 0
220222 2 0
19 11 1 0
88 84 1 0
163159 1 0
200195 1 0
219214 1 0
19 14 1 0
1223 1 0
1224 1 0
1225 1 0
3226 1 0
3227 1 0
4228 1 0
4229 1 0
5230 1 0
6231 1 0
9232 1 0
10233 1 0
10234 1 0
12235 1 0
13236 1 0
15237 1 0
16238 1 0
17239 1 0
18240 1 0
20241 1 0
23242 1 0
23243 1 0
24244 1 0
27245 1 0
27246 1 0
28247 1 0
31248 1 0
32249 1 0
32250 1 0
32251 1 0
33252 1 0
36253 1 0
36254 1 0
37255 1 0
40256 1 0
41257 1 0
41258 1 0
42259 1 0
42260 1 0
45261 1 0
46262 1 0
49263 1 0
50264 1 0
50265 1 0
51266 1 0
51267 1 0
54268 1 0
55269 1 0
58270 1 0
59271 1 0
59272 1 0
60273 1 0
60274 1 0
63275 1 0
64276 1 0
67277 1 0
68278 1 0
68279 1 0
69280 1 0
69281 1 0
72282 1 0
73283 1 0
76284 1 0
76285 1 0
77286 1 0
80287 1 0
80288 1 0
81289 1 0
84290 1 0
85291 1 0
85292 1 0
86293 1 0
86294 1 0
87295 1 0
87296 1 0
91297 1 0
91298 1 0
92299 1 0
95300 1 0
96301 1 0
96302 1 0
97303 1 0
97304 1 0
99305 1 0
99306 1 0
101307 1 0
104308 1 0
105309 1 0
105310 1 0
106311 1 0
106312 1 0
107313 1 0
107314 1 0
108315 1 0
108316 1 0
109317 1 0
109318 1 0
110319 1 0
113320 1 0
114321 1 0
114322 1 0
115323 1 0
115324 1 0
116325 1 0
116326 1 0
117327 1 0
117328 1 0
118329 1 0
118330 1 0
119331 1 0
122332 1 0
122333 1 0
123334 1 0
126335 1 0
126336 1 0
127337 1 0
130338 1 0
131339 1 0
131340 1 0
134341 1 0
135342 1 0
138343 1 0
139344 1 0
139345 1 0
139346 1 0
140347 1 0
143348 1 0
143349 1 0
144350 1 0
147351 1 0
147352 1 0
148353 1 0
151354 1 0
151355 1 0
152356 1 0
155357 1 0
155358 1 0
156359 1 0
159360 1 0
160361 1 0
160362 1 0
161363 1 0
161364 1 0
162365 1 0
162366 1 0
166367 1 0
166368 1 0
167369 1 0
170370 1 0
171371 1 0
171372 1 0
172373 1 0
172374 1 0
174375 1 0
174376 1 0
176377 1 0
179378 1 0
179379 1 0
180380 1 0
183381 1 0
183382 1 0
184383 1 0
187384 1 0
188385 1 0
188386 1 0
189387 1 0
190388 1 0
190389 1 0
190390 1 0
191391 1 0
191392 1 0
191393 1 0
192394 1 0
195395 1 0
196396 1 0
196397 1 0
197398 1 0
197399 1 0
200400 1 0
203401 1 0
204402 1 0
205403 1 0
205404 1 0
208405 1 0
211406 1 0
212407 1 0
213408 1 0
213409 1 0
215410 1 0
216411 1 0
217412 1 0
218413 1 0
219414 1 0
221415 1 0
221416 1 0
M END
PDB for HMDB0249201 (Big gastrin)HEADER PROTEIN 11-SEP-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 11-SEP-21 0 HETATM 1 C UNK 0 -16.051 29.341 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -16.263 30.867 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -17.690 31.446 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -15.048 31.813 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -13.621 31.233 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -13.409 29.708 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -11.983 29.128 0.000 0.00 0.00 O+0 HETATM 8 N UNK 0 -14.625 28.762 0.000 0.00 0.00 N+0 HETATM 9 C UNK 0 -14.413 27.236 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -15.628 26.290 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 -17.055 26.870 0.000 0.00 0.00 O+0 HETATM 12 N UNK 0 -15.417 24.765 0.000 0.00 0.00 N+0 HETATM 13 C UNK 0 -16.632 23.819 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -16.420 22.294 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 -14.993 21.714 0.000 0.00 0.00 O+0 HETATM 16 N UNK 0 -17.636 21.348 0.000 0.00 0.00 N+0 HETATM 17 C UNK 0 -17.424 19.822 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -15.997 19.243 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -15.785 17.718 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -14.359 17.138 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 -14.147 15.613 0.000 0.00 0.00 O+0 HETATM 22 N UNK 0 -13.143 18.084 0.000 0.00 0.00 N+0 HETATM 23 C UNK 0 -18.639 18.876 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 -20.066 19.456 0.000 0.00 0.00 O+0 HETATM 25 N UNK 0 -18.428 17.351 0.000 0.00 0.00 N+0 HETATM 26 C UNK 0 -19.643 16.405 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -19.431 14.880 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 -18.004 14.300 0.000 0.00 0.00 O+0 HETATM 29 N UNK 0 -20.646 13.934 0.000 0.00 0.00 N+0 HETATM 30 C UNK 0 -22.126 14.361 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -22.989 13.086 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -22.043 11.870 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -20.595 12.395 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -19.320 11.531 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 -17.935 12.204 0.000 0.00 0.00 O+0 HETATM 36 N UNK 0 -19.430 9.995 0.000 0.00 0.00 N+0 HETATM 37 C UNK 0 -18.155 9.132 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -18.265 7.596 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -16.990 6.732 0.000 0.00 0.00 O+0 HETATM 40 N UNK 0 -19.651 6.923 0.000 0.00 0.00 N+0 HETATM 41 C UNK 0 -19.761 5.387 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -18.486 4.523 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -17.100 5.196 0.000 0.00 0.00 O+0 HETATM 44 N UNK 0 -18.596 2.987 0.000 0.00 0.00 N+0 HETATM 45 C UNK 0 -17.321 2.124 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -17.431 0.588 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 -18.816 -0.085 0.000 0.00 0.00 O+0 HETATM 48 N UNK 0 -16.156 -0.275 0.000 0.00 0.00 N+0 HETATM 49 C UNK 0 -16.266 -1.812 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -14.991 -2.675 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -13.605 -2.002 0.000 0.00 0.00 O+0 HETATM 52 N UNK 0 -15.101 -4.211 0.000 0.00 0.00 N+0 HETATM 53 C UNK 0 -16.486 -4.884 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -17.761 -4.020 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -16.596 -6.420 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 -17.982 -7.092 0.000 0.00 0.00 O+0 HETATM 57 N UNK 0 -15.321 -7.283 0.000 0.00 0.00 N+0 HETATM 58 C UNK 0 -15.431 -8.819 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -16.817 -9.492 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -16.927 -11.028 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 -18.312 -11.700 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -15.652 -11.891 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 -14.156 -9.683 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 -12.771 -9.010 0.000 0.00 0.00 O+0 HETATM 65 N UNK 0 -14.266 -11.219 0.000 0.00 0.00 N+0 HETATM 66 C UNK 0 -12.991 -12.082 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -13.101 -13.618 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 -14.487 -14.291 0.000 0.00 0.00 O+0 HETATM 69 N UNK 0 -11.826 -14.482 0.000 0.00 0.00 N+0 HETATM 70 C UNK 0 -11.936 -16.018 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -10.661 -16.881 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 -9.276 -16.208 0.000 0.00 0.00 O+0 HETATM 73 N UNK 0 -10.771 -18.417 0.000 0.00 0.00 N+0 HETATM 74 C UNK 0 -9.496 -19.281 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -8.111 -18.608 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -6.835 -19.471 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -5.450 -18.799 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -4.175 -19.662 0.000 0.00 0.00 C+0 HETATM 79 N UNK 0 -2.790 -18.990 0.000 0.00 0.00 N+0 HETATM 80 C UNK 0 -9.606 -20.817 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 -10.991 -21.489 0.000 0.00 0.00 O+0 HETATM 82 N UNK 0 -8.331 -21.680 0.000 0.00 0.00 N+0 HETATM 83 C UNK 0 -8.441 -23.216 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 -9.826 -23.889 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 -11.102 -23.025 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 -12.487 -23.698 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 -13.762 -22.834 0.000 0.00 0.00 C+0 HETATM 88 N UNK 0 -15.148 -23.507 0.000 0.00 0.00 N+0 HETATM 89 C UNK 0 -7.166 -24.080 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 -5.781 -23.407 0.000 0.00 0.00 O+0 HETATM 91 N UNK 0 -7.276 -25.616 0.000 0.00 0.00 N+0 HETATM 92 C UNK 0 -6.001 -26.479 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 -4.616 -25.806 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 -3.340 -26.670 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 -1.955 -25.997 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 -1.845 -24.461 0.000 0.00 0.00 O+0 HETATM 97 N UNK 0 -0.680 -26.861 0.000 0.00 0.00 N+0 HETATM 98 C UNK 0 -6.111 -28.015 0.000 0.00 0.00 C+0 HETATM 99 O UNK 0 -7.496 -28.688 0.000 0.00 0.00 O+0 HETATM 100 N UNK 0 -4.836 -28.879 0.000 0.00 0.00 N+0 HETATM 101 C UNK 0 -4.946 -30.415 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 -3.671 -31.278 0.000 0.00 0.00 C+0 HETATM 103 O UNK 0 -2.286 -30.605 0.000 0.00 0.00 O+0 HETATM 104 N UNK 0 -3.781 -32.814 0.000 0.00 0.00 N+0 HETATM 105 C UNK 0 -5.088 -33.628 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 -4.719 -35.123 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 -3.183 -35.233 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 -2.603 -33.806 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 -1.108 -33.436 0.000 0.00 0.00 C+0 HETATM 110 O UNK 0 -0.681 -31.957 0.000 0.00 0.00 O+0 HETATM 111 N UNK 0 -0.040 -34.546 0.000 0.00 0.00 N+0 HETATM 112 C UNK 0 1.455 -34.176 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 1.882 -32.696 0.000 0.00 0.00 C+0 HETATM 114 O UNK 0 0.814 -31.587 0.000 0.00 0.00 O+0 HETATM 115 N UNK 0 3.377 -32.326 0.000 0.00 0.00 N+0 HETATM 116 C UNK 0 4.444 -33.436 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 4.017 -34.916 0.000 0.00 0.00 C+0 HETATM 118 O UNK 0 2.522 -35.286 0.000 0.00 0.00 O+0 HETATM 119 N UNK 0 5.085 -36.025 0.000 0.00 0.00 N+0 HETATM 120 C UNK 0 6.580 -35.656 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 7.648 -36.765 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 7.221 -38.245 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 8.288 -39.354 0.000 0.00 0.00 C+0 HETATM 124 O UNK 0 9.783 -38.985 0.000 0.00 0.00 O+0 HETATM 125 O UNK 0 7.861 -40.834 0.000 0.00 0.00 O+0 HETATM 126 C UNK 0 7.007 -34.176 0.000 0.00 0.00 C+0 HETATM 127 O UNK 0 5.939 -33.066 0.000 0.00 0.00 O+0 HETATM 128 N UNK 0 8.502 -33.806 0.000 0.00 0.00 N+0 HETATM 129 C UNK 0 8.929 -32.326 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 7.861 -31.217 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 8.288 -29.737 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 7.221 -28.627 0.000 0.00 0.00 C+0 HETATM 133 O UNK 0 5.726 -28.997 0.000 0.00 0.00 O+0 HETATM 134 O UNK 0 7.648 -27.148 0.000 0.00 0.00 O+0 HETATM 135 C UNK 0 10.424 -31.957 0.000 0.00 0.00 C+0 HETATM 136 O UNK 0 11.492 -33.066 0.000 0.00 0.00 O+0 HETATM 137 N UNK 0 10.851 -30.477 0.000 0.00 0.00 N+0 HETATM 138 C UNK 0 12.346 -30.107 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 12.773 -28.627 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 11.705 -27.518 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 12.133 -26.038 0.000 0.00 0.00 C+0 HETATM 142 O UNK 0 13.627 -25.668 0.000 0.00 0.00 O+0 HETATM 143 O UNK 0 11.065 -24.929 0.000 0.00 0.00 O+0 HETATM 144 C UNK 0 13.414 -31.217 0.000 0.00 0.00 C+0 HETATM 145 O UNK 0 14.909 -30.847 0.000 0.00 0.00 O+0 HETATM 146 N UNK 0 12.987 -32.696 0.000 0.00 0.00 N+0 HETATM 147 C UNK 0 14.055 -33.806 0.000 0.00 0.00 C+0 HETATM 148 C UNK 0 13.627 -35.286 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 14.695 -36.395 0.000 0.00 0.00 C+0 HETATM 150 C UNK 0 14.268 -37.875 0.000 0.00 0.00 C+0 HETATM 151 O UNK 0 12.773 -38.245 0.000 0.00 0.00 O+0 HETATM 152 O UNK 0 15.336 -38.985 0.000 0.00 0.00 O+0 HETATM 153 C UNK 0 15.549 -33.436 0.000 0.00 0.00 C+0 HETATM 154 O UNK 0 16.617 -34.546 0.000 0.00 0.00 O+0 HETATM 155 N UNK 0 15.977 -31.957 0.000 0.00 0.00 N+0 HETATM 156 C UNK 0 17.471 -31.587 0.000 0.00 0.00 C+0 HETATM 157 C UNK 0 17.899 -30.107 0.000 0.00 0.00 C+0 HETATM 158 O UNK 0 16.831 -28.997 0.000 0.00 0.00 O+0 HETATM 159 N UNK 0 19.394 -29.737 0.000 0.00 0.00 N+0 HETATM 160 C UNK 0 19.821 -28.258 0.000 0.00 0.00 C+0 HETATM 161 C UNK 0 18.753 -27.148 0.000 0.00 0.00 C+0 HETATM 162 C UNK 0 21.316 -27.888 0.000 0.00 0.00 C+0 HETATM 163 O UNK 0 22.383 -28.997 0.000 0.00 0.00 O+0 HETATM 164 N UNK 0 21.743 -26.408 0.000 0.00 0.00 N+0 HETATM 165 C UNK 0 23.238 -26.038 0.000 0.00 0.00 C+0 HETATM 166 C UNK 0 24.305 -27.148 0.000 0.00 0.00 C+0 HETATM 167 O UNK 0 23.878 -28.627 0.000 0.00 0.00 O+0 HETATM 168 N UNK 0 25.800 -26.778 0.000 0.00 0.00 N+0 HETATM 169 C UNK 0 26.227 -25.298 0.000 0.00 0.00 C+0 HETATM 170 C UNK 0 27.722 -24.929 0.000 0.00 0.00 C+0 HETATM 171 O UNK 0 28.790 -26.038 0.000 0.00 0.00 O+0 HETATM 172 N UNK 0 28.149 -23.449 0.000 0.00 0.00 N+0 HETATM 173 C UNK 0 29.644 -23.079 0.000 0.00 0.00 C+0 HETATM 174 C UNK 0 30.072 -21.599 0.000 0.00 0.00 C+0 HETATM 175 C UNK 0 29.004 -20.490 0.000 0.00 0.00 C+0 HETATM 176 C UNK 0 27.478 -20.701 0.000 0.00 0.00 C+0 HETATM 177 N UNK 0 26.806 -19.316 0.000 0.00 0.00 N+0 HETATM 178 C UNK 0 27.915 -18.248 0.000 0.00 0.00 C+0 HETATM 179 C UNK 0 27.864 -16.709 0.000 0.00 0.00 C+0 HETATM 180 C UNK 0 29.172 -15.895 0.000 0.00 0.00 C+0 HETATM 181 C UNK 0 30.530 -16.621 0.000 0.00 0.00 C+0 HETATM 182 C UNK 0 30.581 -18.160 0.000 0.00 0.00 C+0 HETATM 183 C UNK 0 29.274 -18.974 0.000 0.00 0.00 C+0 HETATM 184 C UNK 0 30.712 -24.189 0.000 0.00 0.00 C+0 HETATM 185 O UNK 0 32.207 -23.819 0.000 0.00 0.00 O+0 HETATM 186 N UNK 0 30.285 -25.668 0.000 0.00 0.00 N+0 HETATM 187 C UNK 0 31.353 -26.778 0.000 0.00 0.00 C+0 HETATM 188 C UNK 0 32.848 -26.408 0.000 0.00 0.00 C+0 HETATM 189 C UNK 0 33.916 -27.518 0.000 0.00 0.00 C+0 HETATM 190 S UNK 0 35.410 -27.148 0.000 0.00 0.00 S+0 HETATM 191 C UNK 0 36.478 -28.258 0.000 0.00 0.00 C+0 HETATM 192 C UNK 0 30.926 -28.258 0.000 0.00 0.00 C+0 HETATM 193 O UNK 0 31.994 -29.367 0.000 0.00 0.00 O+0 HETATM 194 N UNK 0 29.431 -28.627 0.000 0.00 0.00 N+0 HETATM 195 C UNK 0 29.004 -30.107 0.000 0.00 0.00 C+0 HETATM 196 C UNK 0 27.509 -30.477 0.000 0.00 0.00 C+0 HETATM 197 C UNK 0 27.082 -31.957 0.000 0.00 0.00 C+0 HETATM 198 O UNK 0 28.149 -33.066 0.000 0.00 0.00 O+0 HETATM 199 O UNK 0 25.587 -32.326 0.000 0.00 0.00 O+0 HETATM 200 C UNK 0 30.072 -31.217 0.000 0.00 0.00 C+0 HETATM 201 O UNK 0 31.566 -30.847 0.000 0.00 0.00 O+0 HETATM 202 N UNK 0 29.644 -32.696 0.000 0.00 0.00 N+0 HETATM 203 C UNK 0 30.712 -33.806 0.000 0.00 0.00 C+0 HETATM 204 C UNK 0 30.285 -35.286 0.000 0.00 0.00 C+0 HETATM 205 C UNK 0 31.353 -36.395 0.000 0.00 0.00 C+0 HETATM 206 C UNK 0 32.848 -36.025 0.000 0.00 0.00 C+0 HETATM 207 C UNK 0 33.916 -37.135 0.000 0.00 0.00 C+0 HETATM 208 C UNK 0 33.488 -38.615 0.000 0.00 0.00 C+0 HETATM 209 C UNK 0 31.994 -38.985 0.000 0.00 0.00 C+0 HETATM 210 C UNK 0 30.926 -37.875 0.000 0.00 0.00 C+0 HETATM 211 C UNK 0 32.207 -33.436 0.000 0.00 0.00 C+0 HETATM 212 O UNK 0 32.634 -31.957 0.000 0.00 0.00 O+0 HETATM 213 N UNK 0 33.275 -34.546 0.000 0.00 0.00 N+0 HETATM 214 N UNK 0 -12.406 32.179 0.000 0.00 0.00 N+0 HETATM 215 C UNK 0 -12.617 33.704 0.000 0.00 0.00 C+0 HETATM 216 O UNK 0 -14.044 34.284 0.000 0.00 0.00 O+0 HETATM 217 C UNK 0 -11.402 34.650 0.000 0.00 0.00 C+0 HETATM 218 C UNK 0 -11.453 36.190 0.000 0.00 0.00 C+0 HETATM 219 C UNK 0 -10.005 36.714 0.000 0.00 0.00 C+0 HETATM 220 C UNK 0 -9.059 35.499 0.000 0.00 0.00 C+0 HETATM 221 O UNK 0 -7.520 35.550 0.000 0.00 0.00 O+0 HETATM 222 N UNK 0 -9.923 34.223 0.000 0.00 0.00 N+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 214 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 CONECT 9 8 10 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 CONECT 13 12 14 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 CONECT 17 16 18 23 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 CONECT 23 17 24 25 CONECT 24 23 CONECT 25 23 26 CONECT 26 25 27 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 33 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 29 34 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 CONECT 37 36 38 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 CONECT 41 40 42 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 CONECT 45 44 46 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 CONECT 49 48 50 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 57 CONECT 56 55 CONECT 57 55 58 CONECT 58 57 59 63 CONECT 59 58 60 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 CONECT 63 58 64 65 CONECT 64 63 CONECT 65 63 66 CONECT 66 65 67 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 CONECT 70 69 71 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 CONECT 74 73 75 80 CONECT 75 74 76 CONECT 76 75 77 CONECT 77 76 78 CONECT 78 77 79 CONECT 79 78 CONECT 80 74 81 82 CONECT 81 80 CONECT 82 80 83 CONECT 83 82 84 89 CONECT 84 83 85 CONECT 85 84 86 CONECT 86 85 87 CONECT 87 86 88 CONECT 88 87 CONECT 89 83 90 91 CONECT 90 89 CONECT 91 89 92 CONECT 92 91 93 98 CONECT 93 92 94 CONECT 94 93 95 CONECT 95 94 96 97 CONECT 96 95 CONECT 97 95 CONECT 98 92 99 100 CONECT 99 98 CONECT 100 98 101 CONECT 101 100 102 CONECT 102 101 103 104 CONECT 103 102 CONECT 104 102 105 108 CONECT 105 104 106 CONECT 106 105 107 CONECT 107 106 108 CONECT 108 107 104 109 CONECT 109 108 110 111 CONECT 110 109 CONECT 111 109 112 CONECT 112 111 113 CONECT 113 112 114 115 CONECT 114 113 CONECT 115 113 116 CONECT 116 115 117 CONECT 117 116 118 119 CONECT 118 117 CONECT 119 117 120 CONECT 120 119 121 126 CONECT 121 120 122 CONECT 122 121 123 CONECT 123 122 124 125 CONECT 124 123 CONECT 125 123 CONECT 126 120 127 128 CONECT 127 126 CONECT 128 126 129 CONECT 129 128 130 135 CONECT 130 129 131 CONECT 131 130 132 CONECT 132 131 133 134 CONECT 133 132 CONECT 134 132 CONECT 135 129 136 137 CONECT 136 135 CONECT 137 135 138 CONECT 138 137 139 144 CONECT 139 138 140 CONECT 140 139 141 CONECT 141 140 142 143 CONECT 142 141 CONECT 143 141 CONECT 144 138 145 146 CONECT 145 144 CONECT 146 144 147 CONECT 147 146 148 153 CONECT 148 147 149 CONECT 149 148 150 CONECT 150 149 151 152 CONECT 151 150 CONECT 152 150 CONECT 153 147 154 155 CONECT 154 153 CONECT 155 153 156 CONECT 156 155 157 CONECT 157 156 158 159 CONECT 158 157 CONECT 159 157 160 CONECT 160 159 161 162 CONECT 161 160 CONECT 162 160 163 164 CONECT 163 162 CONECT 164 162 165 CONECT 165 164 166 CONECT 166 165 167 168 CONECT 167 166 CONECT 168 166 169 CONECT 169 168 170 CONECT 170 169 171 172 CONECT 171 170 CONECT 172 170 173 CONECT 173 172 174 184 CONECT 174 173 175 CONECT 175 174 176 183 CONECT 176 175 177 CONECT 177 176 178 CONECT 178 177 179 183 CONECT 179 178 180 CONECT 180 179 181 CONECT 181 180 182 CONECT 182 181 183 CONECT 183 182 178 175 CONECT 184 173 185 186 CONECT 185 184 CONECT 186 184 187 CONECT 187 186 188 192 CONECT 188 187 189 CONECT 189 188 190 CONECT 190 189 191 CONECT 191 190 CONECT 192 187 193 194 CONECT 193 192 CONECT 194 192 195 CONECT 195 194 196 200 CONECT 196 195 197 CONECT 197 196 198 199 CONECT 198 197 CONECT 199 197 CONECT 200 195 201 202 CONECT 201 200 CONECT 202 200 203 CONECT 203 202 204 211 CONECT 204 203 205 CONECT 205 204 206 210 CONECT 206 205 207 CONECT 207 206 208 CONECT 208 207 209 CONECT 209 208 210 CONECT 210 209 205 CONECT 211 203 212 213 CONECT 212 211 CONECT 213 211 CONECT 214 5 215 CONECT 215 214 216 217 CONECT 216 215 CONECT 217 215 218 222 CONECT 218 217 219 CONECT 219 218 220 CONECT 220 219 221 222 CONECT 221 220 CONECT 222 220 217 MASTER 0 0 0 0 0 0 0 0 222 0 454 0 END 3D PDB for HMDB0249201 (Big gastrin)COMPND HMDB0249201 HETATM 1 C1 UNL 1 -11.421 -4.194 5.508 1.00 0.00 C HETATM 2 S1 UNL 1 -11.922 -2.533 6.090 1.00 0.00 S HETATM 3 C2 UNL 1 -11.169 -1.283 5.049 1.00 0.00 C HETATM 4 C3 UNL 1 -12.044 -0.641 4.042 1.00 0.00 C HETATM 5 C4 UNL 1 -11.404 0.094 2.953 1.00 0.00 C HETATM 6 N1 UNL 1 -10.433 1.112 3.145 1.00 0.00 N HETATM 7 C5 UNL 1 -9.588 1.773 2.259 1.00 0.00 C HETATM 8 O1 UNL 1 -9.513 1.560 1.035 1.00 0.00 O HETATM 9 C6 UNL 1 -8.632 2.835 2.782 1.00 0.00 C HETATM 10 C7 UNL 1 -7.454 3.058 1.934 1.00 0.00 C HETATM 11 C8 UNL 1 -7.660 3.177 0.487 1.00 0.00 C HETATM 12 C9 UNL 1 -7.122 2.151 -0.342 1.00 0.00 C HETATM 13 N2 UNL 1 -7.397 2.474 -1.666 1.00 0.00 N HETATM 14 C10 UNL 1 -8.054 3.694 -1.637 1.00 0.00 C HETATM 15 C11 UNL 1 -8.499 4.361 -2.800 1.00 0.00 C HETATM 16 C12 UNL 1 -9.132 5.525 -2.582 1.00 0.00 C HETATM 17 C13 UNL 1 -9.319 5.968 -1.262 1.00 0.00 C HETATM 18 C14 UNL 1 -8.866 5.294 -0.151 1.00 0.00 C HETATM 19 C15 UNL 1 -8.181 4.052 -0.371 1.00 0.00 C HETATM 20 N3 UNL 1 -8.259 2.111 4.084 1.00 0.00 N HETATM 21 C16 UNL 1 -8.188 3.068 5.089 1.00 0.00 C HETATM 22 O2 UNL 1 -8.234 4.247 4.760 1.00 0.00 O HETATM 23 C17 UNL 1 -8.191 2.649 6.597 1.00 0.00 C HETATM 24 N4 UNL 1 -9.200 3.806 6.854 1.00 0.00 N HETATM 25 C18 UNL 1 -8.694 5.038 6.665 1.00 0.00 C HETATM 26 O3 UNL 1 -7.419 5.187 6.515 1.00 0.00 O HETATM 27 C19 UNL 1 -9.551 6.312 6.450 1.00 0.00 C HETATM 28 N5 UNL 1 -8.721 7.029 5.482 1.00 0.00 N HETATM 29 C20 UNL 1 -7.422 7.534 5.601 1.00 0.00 C HETATM 30 O4 UNL 1 -6.798 7.549 6.667 1.00 0.00 O HETATM 31 C21 UNL 1 -6.836 8.033 4.327 1.00 0.00 C HETATM 32 C22 UNL 1 -7.328 9.399 4.054 1.00 0.00 C HETATM 33 N6 UNL 1 -5.541 7.722 3.904 1.00 0.00 N HETATM 34 C23 UNL 1 -4.599 6.797 4.333 1.00 0.00 C HETATM 35 O5 UNL 1 -4.807 6.056 5.317 1.00 0.00 O HETATM 36 C24 UNL 1 -3.365 6.663 3.519 1.00 0.00 C HETATM 37 N7 UNL 1 -2.292 5.886 3.960 1.00 0.00 N HETATM 38 C25 UNL 1 -1.301 5.504 2.944 1.00 0.00 C HETATM 39 O6 UNL 1 -1.488 5.885 1.744 1.00 0.00 O HETATM 40 C26 UNL 1 -0.105 4.764 3.331 1.00 0.00 C HETATM 41 C27 UNL 1 0.844 5.864 3.854 1.00 0.00 C HETATM 42 C28 UNL 1 0.814 6.916 2.765 1.00 0.00 C HETATM 43 C29 UNL 1 1.604 8.113 3.155 1.00 0.00 C HETATM 44 O7 UNL 1 1.654 8.367 4.396 1.00 0.00 O HETATM 45 O8 UNL 1 2.232 8.896 2.238 1.00 0.00 O HETATM 46 N8 UNL 1 0.381 3.687 2.701 1.00 0.00 N HETATM 47 C30 UNL 1 1.486 2.917 2.318 1.00 0.00 C HETATM 48 O9 UNL 1 2.675 3.156 2.410 1.00 0.00 O HETATM 49 C31 UNL 1 1.092 1.492 1.738 1.00 0.00 C HETATM 50 C32 UNL 1 1.950 0.581 2.652 1.00 0.00 C HETATM 51 C33 UNL 1 1.614 1.094 4.068 1.00 0.00 C HETATM 52 C34 UNL 1 2.871 0.927 4.863 1.00 0.00 C HETATM 53 O10 UNL 1 3.667 0.025 4.616 1.00 0.00 O HETATM 54 O11 UNL 1 3.173 1.840 5.901 1.00 0.00 O HETATM 55 N9 UNL 1 1.484 1.292 0.423 1.00 0.00 N HETATM 56 C35 UNL 1 0.909 0.250 -0.465 1.00 0.00 C HETATM 57 O12 UNL 1 0.230 -0.603 0.101 1.00 0.00 O HETATM 58 C36 UNL 1 1.092 0.433 -1.869 1.00 0.00 C HETATM 59 C37 UNL 1 2.371 0.444 -2.614 1.00 0.00 C HETATM 60 C38 UNL 1 3.149 -0.792 -2.772 1.00 0.00 C HETATM 61 C39 UNL 1 4.192 -0.619 -3.815 1.00 0.00 C HETATM 62 O13 UNL 1 4.141 0.353 -4.633 1.00 0.00 O HETATM 63 O14 UNL 1 5.229 -1.478 -3.961 1.00 0.00 O HETATM 64 N10 UNL 1 0.136 -0.013 -2.752 1.00 0.00 N HETATM 65 C40 UNL 1 -0.871 -0.472 -3.640 1.00 0.00 C HETATM 66 O15 UNL 1 -1.974 -0.796 -3.334 1.00 0.00 O HETATM 67 C41 UNL 1 -0.394 -0.407 -5.115 1.00 0.00 C HETATM 68 C42 UNL 1 -1.546 0.140 -5.845 1.00 0.00 C HETATM 69 C43 UNL 1 -1.261 0.404 -7.291 1.00 0.00 C HETATM 70 C44 UNL 1 -1.116 -0.772 -8.091 1.00 0.00 C HETATM 71 O16 UNL 1 -0.122 -1.459 -8.325 1.00 0.00 O HETATM 72 O17 UNL 1 -2.310 -1.287 -8.737 1.00 0.00 O HETATM 73 N11 UNL 1 0.428 -1.400 -5.519 1.00 0.00 N HETATM 74 C45 UNL 1 0.809 -2.760 -5.227 1.00 0.00 C HETATM 75 O18 UNL 1 0.295 -3.442 -4.341 1.00 0.00 O HETATM 76 C46 UNL 1 1.962 -3.277 -6.086 1.00 0.00 C HETATM 77 N12 UNL 1 2.703 -4.317 -5.567 1.00 0.00 N HETATM 78 C47 UNL 1 2.778 -5.666 -5.418 1.00 0.00 C HETATM 79 O19 UNL 1 2.091 -6.563 -5.891 1.00 0.00 O HETATM 80 C48 UNL 1 3.911 -6.209 -4.444 1.00 0.00 C HETATM 81 N13 UNL 1 4.053 -5.080 -3.575 1.00 0.00 N HETATM 82 C49 UNL 1 4.279 -5.348 -2.158 1.00 0.00 C HETATM 83 O20 UNL 1 4.629 -6.503 -1.863 1.00 0.00 O HETATM 84 C50 UNL 1 4.021 -4.285 -1.295 1.00 0.00 C HETATM 85 C51 UNL 1 2.655 -5.035 -0.713 1.00 0.00 C HETATM 86 C52 UNL 1 1.994 -4.016 0.022 1.00 0.00 C HETATM 87 C53 UNL 1 3.150 -3.259 0.654 1.00 0.00 C HETATM 88 N14 UNL 1 4.278 -3.426 -0.271 1.00 0.00 N HETATM 89 C54 UNL 1 5.343 -2.418 -0.236 1.00 0.00 C HETATM 90 O21 UNL 1 6.384 -2.632 -0.842 1.00 0.00 O HETATM 91 C55 UNL 1 5.099 -1.123 0.480 1.00 0.00 C HETATM 92 N15 UNL 1 5.844 -0.117 -0.310 1.00 0.00 N HETATM 93 C56 UNL 1 5.552 1.260 -0.127 1.00 0.00 C HETATM 94 O22 UNL 1 4.703 1.627 0.674 1.00 0.00 O HETATM 95 C57 UNL 1 6.297 2.238 -1.007 1.00 0.00 C HETATM 96 C58 UNL 1 7.170 3.116 -0.086 1.00 0.00 C HETATM 97 C59 UNL 1 7.870 2.081 0.841 1.00 0.00 C HETATM 98 C60 UNL 1 9.093 2.504 1.446 1.00 0.00 C HETATM 99 N16 UNL 1 9.303 3.687 2.151 1.00 0.00 N HETATM 100 O23 UNL 1 10.105 1.684 1.339 1.00 0.00 O HETATM 101 N17 UNL 1 5.352 2.957 -1.790 1.00 0.00 N HETATM 102 C61 UNL 1 4.212 3.680 -1.340 1.00 0.00 C HETATM 103 O24 UNL 1 4.069 3.822 -0.055 1.00 0.00 O HETATM 104 C62 UNL 1 3.162 4.239 -2.118 1.00 0.00 C HETATM 105 C63 UNL 1 3.145 4.185 -3.627 1.00 0.00 C HETATM 106 C64 UNL 1 3.915 4.985 -4.526 1.00 0.00 C HETATM 107 C65 UNL 1 3.267 4.786 -5.927 1.00 0.00 C HETATM 108 C66 UNL 1 3.442 3.415 -6.416 1.00 0.00 C HETATM 109 N18 UNL 1 2.736 3.196 -7.692 1.00 0.00 N HETATM 110 N19 UNL 1 1.779 3.919 -1.831 1.00 0.00 N HETATM 111 C67 UNL 1 0.662 4.712 -2.205 1.00 0.00 C HETATM 112 O25 UNL 1 0.868 5.888 -2.626 1.00 0.00 O HETATM 113 C68 UNL 1 -0.663 4.164 -2.119 1.00 0.00 C HETATM 114 C69 UNL 1 -1.751 5.228 -2.204 1.00 0.00 C HETATM 115 C70 UNL 1 -1.852 6.054 -3.424 1.00 0.00 C HETATM 116 C71 UNL 1 -3.366 6.322 -3.528 1.00 0.00 C HETATM 117 C72 UNL 1 -3.668 7.508 -4.322 1.00 0.00 C HETATM 118 N20 UNL 1 -3.121 7.482 -5.633 1.00 0.00 N HETATM 119 N21 UNL 1 -1.075 3.467 -0.931 1.00 0.00 N HETATM 120 C73 UNL 1 -2.468 3.097 -0.831 1.00 0.00 C HETATM 121 O26 UNL 1 -3.318 3.433 -1.780 1.00 0.00 O HETATM 122 C74 UNL 1 -3.011 2.401 0.281 1.00 0.00 C HETATM 123 N22 UNL 1 -2.432 1.395 1.018 1.00 0.00 N HETATM 124 C75 UNL 1 -2.947 0.888 2.284 1.00 0.00 C HETATM 125 O27 UNL 1 -3.950 1.534 2.647 1.00 0.00 O HETATM 126 C76 UNL 1 -2.252 -0.155 2.911 1.00 0.00 C HETATM 127 N23 UNL 1 -2.006 -1.049 3.833 1.00 0.00 N HETATM 128 C77 UNL 1 -1.770 -1.021 5.268 1.00 0.00 C HETATM 129 O28 UNL 1 -1.967 0.112 5.726 1.00 0.00 O HETATM 130 C78 UNL 1 -1.438 -2.327 5.788 1.00 0.00 C HETATM 131 C79 UNL 1 0.192 -2.257 5.756 1.00 0.00 C HETATM 132 C80 UNL 1 0.773 -1.270 6.614 1.00 0.00 C HETATM 133 O29 UNL 1 0.211 -0.265 7.143 1.00 0.00 O HETATM 134 O30 UNL 1 2.137 -1.441 6.905 1.00 0.00 O HETATM 135 N24 UNL 1 -1.725 -3.246 6.757 1.00 0.00 N HETATM 136 C81 UNL 1 -0.822 -3.858 7.668 1.00 0.00 C HETATM 137 O31 UNL 1 0.349 -3.574 7.696 1.00 0.00 O HETATM 138 C82 UNL 1 -1.325 -4.951 8.604 1.00 0.00 C HETATM 139 C83 UNL 1 0.184 -5.546 8.971 1.00 0.00 C HETATM 140 N25 UNL 1 -1.796 -6.022 7.837 1.00 0.00 N HETATM 141 C84 UNL 1 -1.475 -7.288 7.476 1.00 0.00 C HETATM 142 O32 UNL 1 -0.440 -7.860 7.847 1.00 0.00 O HETATM 143 C85 UNL 1 -2.405 -8.044 6.584 1.00 0.00 C HETATM 144 N26 UNL 1 -2.365 -9.151 5.860 1.00 0.00 N HETATM 145 C86 UNL 1 -2.532 -10.567 6.141 1.00 0.00 C HETATM 146 O33 UNL 1 -2.728 -11.058 7.219 1.00 0.00 O HETATM 147 C87 UNL 1 -2.400 -11.385 4.857 1.00 0.00 C HETATM 148 N27 UNL 1 -2.568 -10.570 3.665 1.00 0.00 N HETATM 149 C88 UNL 1 -2.320 -11.038 2.396 1.00 0.00 C HETATM 150 O34 UNL 1 -1.983 -12.273 2.238 1.00 0.00 O HETATM 151 C89 UNL 1 -2.372 -10.300 1.077 1.00 0.00 C HETATM 152 N28 UNL 1 -1.379 -9.259 1.160 1.00 0.00 N HETATM 153 C90 UNL 1 -1.392 -8.081 1.812 1.00 0.00 C HETATM 154 O35 UNL 1 -2.462 -7.618 2.383 1.00 0.00 O HETATM 155 C91 UNL 1 -0.217 -7.197 2.032 1.00 0.00 C HETATM 156 N29 UNL 1 1.024 -7.918 1.937 1.00 0.00 N HETATM 157 C92 UNL 1 2.223 -7.248 2.454 1.00 0.00 C HETATM 158 O36 UNL 1 2.136 -6.050 2.853 1.00 0.00 O HETATM 159 C93 UNL 1 3.502 -7.955 2.576 1.00 0.00 C HETATM 160 C94 UNL 1 3.531 -8.244 4.149 1.00 0.00 C HETATM 161 C95 UNL 1 4.282 -7.070 4.727 1.00 0.00 C HETATM 162 C96 UNL 1 4.906 -6.341 3.572 1.00 0.00 C HETATM 163 N30 UNL 1 4.729 -7.244 2.436 1.00 0.00 N HETATM 164 C97 UNL 1 5.679 -7.383 1.384 1.00 0.00 C HETATM 165 O37 UNL 1 5.515 -8.165 0.430 1.00 0.00 O HETATM 166 C98 UNL 1 6.882 -6.518 1.420 1.00 0.00 C HETATM 167 N31 UNL 1 7.398 -6.410 0.061 1.00 0.00 N HETATM 168 C99 UNL 1 8.389 -5.444 -0.210 1.00 0.00 C HETATM 169 O38 UNL 1 8.778 -4.798 0.863 1.00 0.00 O HETATM 170 CA0 UNL 1 8.940 -5.105 -1.480 1.00 0.00 C HETATM 171 CA1 UNL 1 9.578 -6.075 -2.359 1.00 0.00 C HETATM 172 CA2 UNL 1 10.665 -6.892 -1.698 1.00 0.00 C HETATM 173 CA3 UNL 1 11.111 -7.826 -2.787 1.00 0.00 C HETATM 174 N32 UNL 1 10.240 -8.866 -3.113 1.00 0.00 N HETATM 175 O39 UNL 1 12.183 -7.649 -3.364 1.00 0.00 O HETATM 176 N33 UNL 1 9.458 -3.766 -1.669 1.00 0.00 N HETATM 177 CA4 UNL 1 8.956 -3.028 -2.812 1.00 0.00 C HETATM 178 O40 UNL 1 8.145 -3.489 -3.629 1.00 0.00 O HETATM 179 CA5 UNL 1 9.418 -1.602 -2.927 1.00 0.00 C HETATM 180 N34 UNL 1 8.795 -0.973 -4.016 1.00 0.00 N HETATM 181 CA6 UNL 1 9.004 0.445 -4.295 1.00 0.00 C HETATM 182 O41 UNL 1 9.695 1.105 -3.531 1.00 0.00 O HETATM 183 CA7 UNL 1 8.312 0.935 -5.449 1.00 0.00 C HETATM 184 N35 UNL 1 7.971 2.212 -5.859 1.00 0.00 N HETATM 185 CA8 UNL 1 8.659 3.381 -6.292 1.00 0.00 C HETATM 186 O42 UNL 1 9.879 3.507 -6.485 1.00 0.00 O HETATM 187 CA9 UNL 1 7.793 4.583 -6.650 1.00 0.00 C HETATM 188 CB0 UNL 1 8.380 5.833 -5.869 1.00 0.00 C HETATM 189 CB1 UNL 1 7.415 6.936 -5.877 1.00 0.00 C HETATM 190 CB2 UNL 1 8.051 8.238 -5.510 1.00 0.00 C HETATM 191 CB3 UNL 1 6.218 6.980 -6.675 1.00 0.00 C HETATM 192 N36 UNL 1 8.512 4.945 -7.917 1.00 0.00 N HETATM 193 CB4 UNL 1 8.611 5.734 -8.916 1.00 0.00 C HETATM 194 O43 UNL 1 8.036 6.710 -9.433 1.00 0.00 O HETATM 195 CB5 UNL 1 9.898 5.421 -9.820 1.00 0.00 C HETATM 196 CB6 UNL 1 10.851 6.555 -9.361 1.00 0.00 C HETATM 197 CB7 UNL 1 11.546 6.955 -10.633 1.00 0.00 C HETATM 198 CB8 UNL 1 10.711 6.376 -11.738 1.00 0.00 C HETATM 199 O44 UNL 1 10.844 6.585 -12.948 1.00 0.00 O HETATM 200 N37 UNL 1 9.702 5.510 -11.151 1.00 0.00 N HETATM 201 CB9 UNL 1 -10.900 -0.797 1.817 1.00 0.00 C HETATM 202 O45 UNL 1 -10.768 -0.251 0.705 1.00 0.00 O HETATM 203 N38 UNL 1 -10.604 -2.085 2.112 1.00 0.00 N HETATM 204 CC0 UNL 1 -9.919 -3.009 1.118 1.00 0.00 C HETATM 205 CC1 UNL 1 -9.347 -2.118 0.054 1.00 0.00 C HETATM 206 CC2 UNL 1 -8.667 -2.848 -1.049 1.00 0.00 C HETATM 207 O46 UNL 1 -8.925 -2.476 -2.262 1.00 0.00 O HETATM 208 O47 UNL 1 -7.813 -3.852 -0.806 1.00 0.00 O HETATM 209 CC3 UNL 1 -8.849 -3.484 2.088 1.00 0.00 C HETATM 210 O48 UNL 1 -8.665 -4.599 2.480 1.00 0.00 O HETATM 211 N39 UNL 1 -8.004 -2.380 2.551 1.00 0.00 N HETATM 212 CC4 UNL 1 -6.919 -2.740 3.568 1.00 0.00 C HETATM 213 CC5 UNL 1 -7.014 -1.696 4.581 1.00 0.00 C HETATM 214 CC6 UNL 1 -6.191 -1.606 5.799 1.00 0.00 C HETATM 215 CC7 UNL 1 -5.650 -0.446 6.279 1.00 0.00 C HETATM 216 CC8 UNL 1 -4.973 -0.260 7.463 1.00 0.00 C HETATM 217 CC9 UNL 1 -4.853 -1.452 8.198 1.00 0.00 C HETATM 218 CD0 UNL 1 -5.353 -2.630 7.816 1.00 0.00 C HETATM 219 CD1 UNL 1 -6.036 -2.786 6.621 1.00 0.00 C HETATM 220 CD2 UNL 1 -5.757 -2.793 2.666 1.00 0.00 C HETATM 221 N40 UNL 1 -4.954 -3.954 2.694 1.00 0.00 N HETATM 222 O49 UNL 1 -5.514 -1.845 1.903 1.00 0.00 O HETATM 223 H1 UNL 1 -10.427 -4.049 4.982 1.00 0.00 H HETATM 224 H2 UNL 1 -12.164 -4.635 4.894 1.00 0.00 H HETATM 225 H3 UNL 1 -11.240 -4.835 6.416 1.00 0.00 H HETATM 226 H4 UNL 1 -10.862 -0.440 5.798 1.00 0.00 H HETATM 227 H5 UNL 1 -10.205 -1.603 4.675 1.00 0.00 H HETATM 228 H6 UNL 1 -12.920 -1.198 3.722 1.00 0.00 H HETATM 229 H7 UNL 1 -12.608 0.233 4.698 1.00 0.00 H HETATM 230 H8 UNL 1 -12.287 0.663 2.409 1.00 0.00 H HETATM 231 H9 UNL 1 -10.249 1.332 4.207 1.00 0.00 H HETATM 232 H10 UNL 1 -9.166 3.747 3.054 1.00 0.00 H HETATM 233 H11 UNL 1 -7.167 4.223 2.215 1.00 0.00 H HETATM 234 H12 UNL 1 -6.471 2.647 2.231 1.00 0.00 H HETATM 235 H13 UNL 1 -6.683 1.254 -0.070 1.00 0.00 H HETATM 236 H14 UNL 1 -7.123 1.965 -2.491 1.00 0.00 H HETATM 237 H15 UNL 1 -8.322 4.011 -3.812 1.00 0.00 H HETATM 238 H16 UNL 1 -9.460 6.122 -3.394 1.00 0.00 H HETATM 239 H17 UNL 1 -9.864 6.918 -1.124 1.00 0.00 H HETATM 240 H18 UNL 1 -9.021 5.627 0.861 1.00 0.00 H HETATM 241 H19 UNL 1 -8.180 1.167 4.167 1.00 0.00 H HETATM 242 H20 UNL 1 -7.312 2.957 7.115 1.00 0.00 H HETATM 243 H21 UNL 1 -8.660 1.739 6.722 1.00 0.00 H HETATM 244 H22 UNL 1 -10.156 3.517 7.005 1.00 0.00 H HETATM 245 H23 UNL 1 -9.888 6.809 7.315 1.00 0.00 H HETATM 246 H24 UNL 1 -10.438 5.829 5.917 1.00 0.00 H HETATM 247 H25 UNL 1 -9.256 7.129 4.541 1.00 0.00 H HETATM 248 H26 UNL 1 -7.523 7.361 3.572 1.00 0.00 H HETATM 249 H27 UNL 1 -6.749 10.202 4.547 1.00 0.00 H HETATM 250 H28 UNL 1 -8.387 9.534 4.472 1.00 0.00 H HETATM 251 H29 UNL 1 -7.488 9.569 2.948 1.00 0.00 H HETATM 252 H30 UNL 1 -5.155 8.335 3.044 1.00 0.00 H HETATM 253 H31 UNL 1 -3.753 6.176 2.552 1.00 0.00 H HETATM 254 H32 UNL 1 -3.017 7.667 3.174 1.00 0.00 H HETATM 255 H33 UNL 1 -2.108 5.535 4.901 1.00 0.00 H HETATM 256 H34 UNL 1 -0.440 4.314 4.448 1.00 0.00 H HETATM 257 H35 UNL 1 0.578 6.253 4.802 1.00 0.00 H HETATM 258 H36 UNL 1 1.894 5.450 3.789 1.00 0.00 H HETATM 259 H37 UNL 1 -0.277 7.363 2.826 1.00 0.00 H HETATM 260 H38 UNL 1 0.958 6.570 1.774 1.00 0.00 H HETATM 261 H39 UNL 1 2.256 9.890 2.180 1.00 0.00 H HETATM 262 H40 UNL 1 -0.542 3.169 2.118 1.00 0.00 H HETATM 263 H41 UNL 1 0.084 1.404 1.919 1.00 0.00 H HETATM 264 H42 UNL 1 1.444 -0.444 2.582 1.00 0.00 H HETATM 265 H43 UNL 1 2.947 0.538 2.458 1.00 0.00 H HETATM 266 H44 UNL 1 0.781 0.508 4.448 1.00 0.00 H HETATM 267 H45 UNL 1 1.327 2.121 4.054 1.00 0.00 H HETATM 268 H46 UNL 1 3.043 2.865 5.681 1.00 0.00 H HETATM 269 H47 UNL 1 2.258 1.779 -0.074 1.00 0.00 H HETATM 270 H48 UNL 1 0.812 1.657 -1.959 1.00 0.00 H HETATM 271 H49 UNL 1 3.067 1.167 -2.005 1.00 0.00 H HETATM 272 H50 UNL 1 2.206 0.946 -3.599 1.00 0.00 H HETATM 273 H51 UNL 1 3.663 -1.044 -1.856 1.00 0.00 H HETATM 274 H52 UNL 1 2.499 -1.665 -3.006 1.00 0.00 H HETATM 275 H53 UNL 1 5.724 -1.927 -3.191 1.00 0.00 H HETATM 276 H54 UNL 1 1.021 -0.642 -3.497 1.00 0.00 H HETATM 277 H55 UNL 1 0.285 0.560 -5.005 1.00 0.00 H HETATM 278 H56 UNL 1 -2.320 -0.772 -5.804 1.00 0.00 H HETATM 279 H57 UNL 1 -2.079 0.924 -5.382 1.00 0.00 H HETATM 280 H58 UNL 1 -1.913 1.141 -7.765 1.00 0.00 H HETATM 281 H59 UNL 1 -0.234 0.981 -7.314 1.00 0.00 H HETATM 282 H60 UNL 1 -3.156 -0.730 -8.607 1.00 0.00 H HETATM 283 H61 UNL 1 1.121 -0.996 -6.343 1.00 0.00 H HETATM 284 H62 UNL 1 2.346 -2.536 -6.732 1.00 0.00 H HETATM 285 H63 UNL 1 1.247 -3.878 -6.898 1.00 0.00 H HETATM 286 H64 UNL 1 3.672 -3.830 -5.194 1.00 0.00 H HETATM 287 H65 UNL 1 4.731 -6.451 -5.067 1.00 0.00 H HETATM 288 H66 UNL 1 3.449 -7.055 -3.911 1.00 0.00 H HETATM 289 H67 UNL 1 4.071 -4.102 -3.821 1.00 0.00 H HETATM 290 H68 UNL 1 3.305 -3.546 -2.024 1.00 0.00 H HETATM 291 H69 UNL 1 2.181 -5.414 -1.646 1.00 0.00 H HETATM 292 H70 UNL 1 3.145 -5.866 -0.151 1.00 0.00 H HETATM 293 H71 UNL 1 1.404 -3.355 -0.633 1.00 0.00 H HETATM 294 H72 UNL 1 1.321 -4.423 0.845 1.00 0.00 H HETATM 295 H73 UNL 1 3.311 -3.623 1.646 1.00 0.00 H HETATM 296 H74 UNL 1 2.801 -2.180 0.606 1.00 0.00 H HETATM 297 H75 UNL 1 5.609 -1.211 1.480 1.00 0.00 H HETATM 298 H76 UNL 1 4.116 -0.815 0.637 1.00 0.00 H HETATM 299 H77 UNL 1 6.591 -0.462 -0.915 1.00 0.00 H HETATM 300 H78 UNL 1 6.979 1.716 -1.682 1.00 0.00 H HETATM 301 H79 UNL 1 6.562 3.818 0.465 1.00 0.00 H HETATM 302 H80 UNL 1 7.969 3.629 -0.624 1.00 0.00 H HETATM 303 H81 UNL 1 7.120 2.081 1.776 1.00 0.00 H HETATM 304 H82 UNL 1 7.759 1.073 0.460 1.00 0.00 H HETATM 305 H83 UNL 1 8.616 4.305 2.589 1.00 0.00 H HETATM 306 H84 UNL 1 10.329 4.008 2.325 1.00 0.00 H HETATM 307 H85 UNL 1 5.456 2.977 -2.853 1.00 0.00 H HETATM 308 H86 UNL 1 3.234 5.411 -1.978 1.00 0.00 H HETATM 309 H87 UNL 1 2.133 3.907 -3.986 1.00 0.00 H HETATM 310 H88 UNL 1 3.600 3.030 -3.771 1.00 0.00 H HETATM 311 H89 UNL 1 4.978 4.798 -4.530 1.00 0.00 H HETATM 312 H90 UNL 1 3.667 6.084 -4.289 1.00 0.00 H HETATM 313 H91 UNL 1 2.133 4.827 -5.606 1.00 0.00 H HETATM 314 H92 UNL 1 3.353 5.636 -6.548 1.00 0.00 H HETATM 315 H93 UNL 1 4.558 3.282 -6.654 1.00 0.00 H HETATM 316 H94 UNL 1 3.128 2.659 -5.700 1.00 0.00 H HETATM 317 H95 UNL 1 1.832 2.706 -7.418 1.00 0.00 H HETATM 318 H96 UNL 1 2.510 4.144 -8.079 1.00 0.00 H HETATM 319 H97 UNL 1 1.597 3.135 -1.279 1.00 0.00 H HETATM 320 H98 UNL 1 -0.888 3.503 -3.038 1.00 0.00 H HETATM 321 H99 UNL 1 -2.637 5.083 -1.620 1.00 0.00 H HETATM 322 HA0 UNL 1 -1.222 6.012 -1.401 1.00 0.00 H HETATM 323 HA1 UNL 1 -1.457 5.547 -4.329 1.00 0.00 H HETATM 324 HA2 UNL 1 -1.316 7.019 -3.350 1.00 0.00 H HETATM 325 HA3 UNL 1 -3.661 5.379 -4.219 1.00 0.00 H HETATM 326 HA4 UNL 1 -3.915 6.067 -2.642 1.00 0.00 H HETATM 327 HA5 UNL 1 -4.784 7.706 -4.343 1.00 0.00 H HETATM 328 HA6 UNL 1 -3.218 8.390 -3.735 1.00 0.00 H HETATM 329 HA7 UNL 1 -2.115 7.823 -5.615 1.00 0.00 H HETATM 330 HA8 UNL 1 -3.654 8.135 -6.286 1.00 0.00 H HETATM 331 HA9 UNL 1 -0.447 3.261 -0.189 1.00 0.00 H HETATM 332 HB0 UNL 1 -2.720 3.336 1.169 1.00 0.00 H HETATM 333 HB1 UNL 1 -4.085 2.483 0.495 1.00 0.00 H HETATM 334 HB2 UNL 1 -1.567 0.883 0.594 1.00 0.00 H HETATM 335 HB3 UNL 1 -1.198 0.572 3.220 1.00 0.00 H HETATM 336 HB4 UNL 1 -1.704 -0.642 1.943 1.00 0.00 H HETATM 337 HB5 UNL 1 -1.983 -2.125 3.473 1.00 0.00 H HETATM 338 HB6 UNL 1 -1.480 -3.018 4.799 1.00 0.00 H HETATM 339 HB7 UNL 1 0.509 -3.244 5.825 1.00 0.00 H HETATM 340 HB8 UNL 1 0.318 -1.934 4.668 1.00 0.00 H HETATM 341 HB9 UNL 1 2.804 -0.762 7.095 1.00 0.00 H HETATM 342 HC0 UNL 1 -2.697 -3.694 6.742 1.00 0.00 H HETATM 343 HC1 UNL 1 -1.608 -4.640 9.574 1.00 0.00 H HETATM 344 HC2 UNL 1 0.579 -5.613 7.936 1.00 0.00 H HETATM 345 HC3 UNL 1 -0.016 -6.431 9.507 1.00 0.00 H HETATM 346 HC4 UNL 1 0.626 -4.729 9.510 1.00 0.00 H HETATM 347 HC5 UNL 1 -2.758 -5.703 7.278 1.00 0.00 H HETATM 348 HC6 UNL 1 -2.823 -8.776 7.660 1.00 0.00 H HETATM 349 HC7 UNL 1 -3.474 -7.554 6.689 1.00 0.00 H HETATM 350 HC8 UNL 1 -1.967 -9.054 4.820 1.00 0.00 H HETATM 351 HC9 UNL 1 -2.604 -12.404 4.872 1.00 0.00 H HETATM 352 HD0 UNL 1 -1.171 -11.347 4.877 1.00 0.00 H HETATM 353 HD1 UNL 1 -3.009 -9.594 3.805 1.00 0.00 H HETATM 354 HD2 UNL 1 -2.471 -10.878 0.210 1.00 0.00 H HETATM 355 HD3 UNL 1 -3.465 -9.796 1.182 1.00 0.00 H HETATM 356 HD4 UNL 1 -0.545 -9.476 0.499 1.00 0.00 H HETATM 357 HD5 UNL 1 -0.279 -6.654 2.972 1.00 0.00 H HETATM 358 HD6 UNL 1 -0.249 -6.392 1.212 1.00 0.00 H HETATM 359 HD7 UNL 1 1.106 -8.813 1.497 1.00 0.00 H HETATM 360 HD8 UNL 1 3.496 -8.941 2.100 1.00 0.00 H HETATM 361 HD9 UNL 1 2.508 -8.198 4.527 1.00 0.00 H HETATM 362 HE0 UNL 1 3.960 -9.212 4.299 1.00 0.00 H HETATM 363 HE1 UNL 1 5.065 -7.381 5.465 1.00 0.00 H HETATM 364 HE2 UNL 1 3.650 -6.346 5.256 1.00 0.00 H HETATM 365 HE3 UNL 1 4.387 -5.375 3.314 1.00 0.00 H HETATM 366 HE4 UNL 1 5.950 -6.110 3.789 1.00 0.00 H HETATM 367 HE5 UNL 1 6.884 -5.613 1.938 1.00 0.00 H HETATM 368 HE6 UNL 1 7.682 -7.187 1.933 1.00 0.00 H HETATM 369 HE7 UNL 1 6.995 -7.055 -0.656 1.00 0.00 H HETATM 370 HE8 UNL 1 7.881 -4.976 -2.095 1.00 0.00 H HETATM 371 HE9 UNL 1 10.195 -5.460 -3.160 1.00 0.00 H HETATM 372 HF0 UNL 1 8.962 -6.675 -3.002 1.00 0.00 H HETATM 373 HF1 UNL 1 10.155 -7.485 -0.898 1.00 0.00 H HETATM 374 HF2 UNL 1 11.416 -6.239 -1.304 1.00 0.00 H HETATM 375 HF3 UNL 1 9.603 -8.742 -3.923 1.00 0.00 H HETATM 376 HF4 UNL 1 10.208 -9.710 -2.557 1.00 0.00 H HETATM 377 HF5 UNL 1 10.109 -3.330 -1.039 1.00 0.00 H HETATM 378 HF6 UNL 1 9.234 -1.160 -1.945 1.00 0.00 H HETATM 379 HF7 UNL 1 10.533 -1.749 -3.080 1.00 0.00 H HETATM 380 HF8 UNL 1 8.200 -1.519 -4.666 1.00 0.00 H HETATM 381 HF9 UNL 1 9.043 0.482 -6.330 1.00 0.00 H HETATM 382 HG0 UNL 1 7.406 0.249 -5.666 1.00 0.00 H HETATM 383 HG1 UNL 1 6.904 2.420 -5.724 1.00 0.00 H HETATM 384 HG2 UNL 1 6.823 4.511 -6.541 1.00 0.00 H HETATM 385 HG3 UNL 1 8.729 5.525 -4.911 1.00 0.00 H HETATM 386 HG4 UNL 1 9.310 6.158 -6.434 1.00 0.00 H HETATM 387 HG5 UNL 1 6.875 6.759 -4.744 1.00 0.00 H HETATM 388 HG6 UNL 1 7.956 8.876 -6.504 1.00 0.00 H HETATM 389 HG7 UNL 1 7.708 8.816 -4.691 1.00 0.00 H HETATM 390 HG8 UNL 1 9.186 8.111 -5.505 1.00 0.00 H HETATM 391 HG9 UNL 1 5.437 7.601 -6.054 1.00 0.00 H HETATM 392 HH0 UNL 1 5.648 6.005 -6.725 1.00 0.00 H HETATM 393 HH1 UNL 1 6.155 7.445 -7.649 1.00 0.00 H HETATM 394 HH2 UNL 1 9.182 3.947 -8.178 1.00 0.00 H HETATM 395 HH3 UNL 1 10.268 4.450 -9.406 1.00 0.00 H HETATM 396 HH4 UNL 1 10.291 7.436 -9.018 1.00 0.00 H HETATM 397 HH5 UNL 1 11.521 6.286 -8.538 1.00 0.00 H HETATM 398 HH6 UNL 1 11.572 8.033 -10.806 1.00 0.00 H HETATM 399 HH7 UNL 1 12.547 6.470 -10.685 1.00 0.00 H HETATM 400 HH8 UNL 1 8.952 5.059 -11.756 1.00 0.00 H HETATM 401 HH9 UNL 1 -10.800 -2.557 2.985 1.00 0.00 H HETATM 402 HI0 UNL 1 -10.537 -3.745 0.717 1.00 0.00 H HETATM 403 HI1 UNL 1 -8.681 -1.362 0.461 1.00 0.00 H HETATM 404 HI2 UNL 1 -10.191 -1.588 -0.488 1.00 0.00 H HETATM 405 HI3 UNL 1 -6.822 -3.671 -0.942 1.00 0.00 H HETATM 406 HI4 UNL 1 -8.110 -1.416 2.327 1.00 0.00 H HETATM 407 HI5 UNL 1 -7.180 -3.746 3.949 1.00 0.00 H HETATM 408 HI6 UNL 1 -6.738 -0.718 4.045 1.00 0.00 H HETATM 409 HI7 UNL 1 -8.085 -1.535 4.897 1.00 0.00 H HETATM 410 HI8 UNL 1 -5.704 0.500 5.668 1.00 0.00 H HETATM 411 HI9 UNL 1 -4.611 0.628 7.837 1.00 0.00 H HETATM 412 HJ0 UNL 1 -4.371 -1.315 9.217 1.00 0.00 H HETATM 413 HJ1 UNL 1 -5.260 -3.541 8.393 1.00 0.00 H HETATM 414 HJ2 UNL 1 -6.377 -3.692 6.256 1.00 0.00 H HETATM 415 HJ3 UNL 1 -5.167 -4.626 1.872 1.00 0.00 H HETATM 416 HJ4 UNL 1 -4.256 -4.190 3.368 1.00 0.00 H CONECT 1 2 223 224 225 CONECT 2 3 CONECT 3 4 226 227 CONECT 4 5 228 229 CONECT 5 6 201 230 CONECT 6 7 231 CONECT 7 8 8 9 CONECT 9 10 20 232 CONECT 10 11 233 234 CONECT 11 12 12 19 CONECT 12 13 235 CONECT 13 14 236 CONECT 14 15 15 19 CONECT 15 16 237 CONECT 16 17 17 238 CONECT 17 18 239 CONECT 18 19 19 240 CONECT 20 21 241 CONECT 21 22 22 23 CONECT 23 24 242 243 CONECT 24 25 244 CONECT 25 26 26 27 CONECT 27 28 245 246 CONECT 28 29 247 CONECT 29 30 30 31 CONECT 31 32 33 248 CONECT 32 249 250 251 CONECT 33 34 252 CONECT 34 35 35 36 CONECT 36 37 253 254 CONECT 37 38 255 CONECT 38 39 39 40 CONECT 40 41 46 256 CONECT 41 42 257 258 CONECT 42 43 259 260 CONECT 43 44 44 45 CONECT 45 261 CONECT 46 47 262 CONECT 47 48 48 49 CONECT 49 50 55 263 CONECT 50 51 264 265 CONECT 51 52 266 267 CONECT 52 53 53 54 CONECT 54 268 CONECT 55 56 269 CONECT 56 57 57 58 CONECT 58 59 64 270 CONECT 59 60 271 272 CONECT 60 61 273 274 CONECT 61 62 62 63 CONECT 63 275 CONECT 64 65 276 CONECT 65 66 66 67 CONECT 67 68 73 277 CONECT 68 69 278 279 CONECT 69 70 280 281 CONECT 70 71 71 72 CONECT 72 282 CONECT 73 74 283 CONECT 74 75 75 76 CONECT 76 77 284 285 CONECT 77 78 286 CONECT 78 79 79 80 CONECT 80 81 287 288 CONECT 81 82 289 CONECT 82 83 83 84 CONECT 84 85 88 290 CONECT 85 86 291 292 CONECT 86 87 293 294 CONECT 87 88 295 296 CONECT 88 89 CONECT 89 90 90 91 CONECT 91 92 297 298 CONECT 92 93 299 CONECT 93 94 94 95 CONECT 95 96 101 300 CONECT 96 97 301 302 CONECT 97 98 303 304 CONECT 98 99 100 100 CONECT 99 305 306 CONECT 101 102 307 CONECT 102 103 103 104 CONECT 104 105 110 308 CONECT 105 106 309 310 CONECT 106 107 311 312 CONECT 107 108 313 314 CONECT 108 109 315 316 CONECT 109 317 318 CONECT 110 111 319 CONECT 111 112 112 113 CONECT 113 114 119 320 CONECT 114 115 321 322 CONECT 115 116 323 324 CONECT 116 117 325 326 CONECT 117 118 327 328 CONECT 118 329 330 CONECT 119 120 331 CONECT 120 121 121 122 CONECT 122 123 332 333 CONECT 123 124 334 CONECT 124 125 125 126 CONECT 126 127 335 336 CONECT 127 128 337 CONECT 128 129 129 130 CONECT 130 131 135 338 CONECT 131 132 339 340 CONECT 132 133 133 134 CONECT 134 341 CONECT 135 136 342 CONECT 136 137 137 138 CONECT 138 139 140 343 CONECT 139 344 345 346 CONECT 140 141 347 CONECT 141 142 142 143 CONECT 143 144 348 349 CONECT 144 145 350 CONECT 145 146 146 147 CONECT 147 148 351 352 CONECT 148 149 353 CONECT 149 150 150 151 CONECT 151 152 354 355 CONECT 152 153 356 CONECT 153 154 154 155 CONECT 155 156 357 358 CONECT 156 157 359 CONECT 157 158 158 159 CONECT 159 160 163 360 CONECT 160 161 361 362 CONECT 161 162 363 364 CONECT 162 163 365 366 CONECT 163 164 CONECT 164 165 165 166 CONECT 166 167 367 368 CONECT 167 168 369 CONECT 168 169 169 170 CONECT 170 171 176 370 CONECT 171 172 371 372 CONECT 172 173 373 374 CONECT 173 174 175 175 CONECT 174 375 376 CONECT 176 177 377 CONECT 177 178 178 179 CONECT 179 180 378 379 CONECT 180 181 380 CONECT 181 182 182 183 CONECT 183 184 381 382 CONECT 184 185 383 CONECT 185 186 186 187 CONECT 187 188 192 384 CONECT 188 189 385 386 CONECT 189 190 191 387 CONECT 190 388 389 390 CONECT 191 391 392 393 CONECT 192 193 394 CONECT 193 194 194 195 CONECT 195 196 200 395 CONECT 196 197 396 397 CONECT 197 198 398 399 CONECT 198 199 199 200 CONECT 200 400 CONECT 201 202 202 203 CONECT 203 204 401 CONECT 204 205 209 402 CONECT 205 206 403 404 CONECT 206 207 207 208 CONECT 208 405 CONECT 209 210 210 211 CONECT 211 212 406 CONECT 212 213 220 407 CONECT 213 214 408 409 CONECT 214 215 215 219 CONECT 215 216 410 CONECT 216 217 217 411 CONECT 217 218 412 CONECT 218 219 219 413 CONECT 219 414 CONECT 220 221 222 222 CONECT 221 415 416 END SMILES for HMDB0249201 (Big gastrin)CSCCC(NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)CNC(=O)CNC(=O)C(C)NC(=O)CNC(=O)C(CCC(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(CCC(O)=O)NC(=O)CNC(=O)CNC(=O)C1CCCN1C(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CNC(=O)CNC(=O)C(CC(O)=O)NC(=O)C(C)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C1CCCN1C(=O)CNC(=O)C(CCC(N)=O)NC(=O)CNC(=O)CNC(=O)C(CC(C)C)NC(=O)C1CCC(=O)N1)C(=O)NC(CC(O)=O)C(=O)NC(CC1=CC=CC=C1)C(N)=O INCHI for HMDB0249201 (Big gastrin)InChI=1S/C132H194N40O49S/c1-66(2)45-84(169-125(214)78-27-34-92(175)156-78)120(209)147-54-96(179)143-60-103(186)158-75(25-32-90(135)173)117(206)152-64-106(189)171-42-15-23-88(171)131(220)150-56-98(181)140-51-93(176)139-52-94(177)141-58-100(183)155-68(4)116(205)168-86(48-112(199)200)121(210)148-55-97(180)142-59-102(185)157-73(21-11-13-40-133)122(211)161-74(22-12-14-41-134)123(212)162-76(26-33-91(136)174)119(208)153-65-107(190)172-43-16-24-89(172)132(221)151-57-99(182)144-61-104(187)159-79(29-36-109(193)194)124(213)164-81(31-38-111(197)198)127(216)165-80(30-37-110(195)196)126(215)163-77(28-35-108(191)192)118(207)149-63-101(184)154-67(3)115(204)146-53-95(178)145-62-105(188)160-85(47-70-50-138-72-20-10-9-19-71(70)72)129(218)166-82(39-44-222-5)128(217)170-87(49-113(201)202)130(219)167-83(114(137)203)46-69-17-7-6-8-18-69/h6-10,17-20,50,66-68,73-89,138H,11-16,21-49,51-65,133-134H2,1-5H3,(H2,135,173)(H2,136,174)(H2,137,203)(H,139,176)(H,140,181)(H,141,177)(H,142,180)(H,143,179)(H,144,182)(H,145,178)(H,146,204)(H,147,209)(H,148,210)(H,149,207)(H,150,220)(H,151,221)(H,152,206)(H,153,208)(H,154,184)(H,155,183)(H,156,175)(H,157,185)(H,158,186)(H,159,187)(H,160,188)(H,161,211)(H,162,212)(H,163,215)(H,164,213)(H,165,216)(H,166,218)(H,167,219)(H,168,205)(H,169,214)(H,170,217)(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H,199,200)(H,201,202) 3D Structure for HMDB0249201 (Big gastrin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C132H194N40O49S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 3157.3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 3155.363903961 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 4-(2-{2-[2-(2-{2-[(1-{2-[2-(6-amino-2-{6-amino-2-[2-(2-{2-[2-(2-{2-[2-(2-{[1-(2-{4-carbamoyl-2-[2-(2-{4-methyl-2-[(5-oxopyrrolidin-2-yl)formamido]pentanamido}acetamido)acetamido]butanamido}acetyl)pyrrolidin-2-yl]formamido}acetamido)acetamido]acetamido}acetamido)propanamido]-3-carboxypropanamido}acetamido)acetamido]hexanamido}hexanamido)-4-carbamoylbutanamido]acetyl}pyrrolidin-2-yl)formamido]acetamido}acetamido)-4-carboxybutanamido]-4-carboxybutanamido}-4-carboxybutanamido)-4-({[(1-{[({[(1-{[1-({1-[(1-carbamoyl-2-phenylethyl)carbamoyl]-2-carboxyethyl}carbamoyl)-3-(methylsulfanyl)propyl]carbamoyl}-2-(1H-indol-3-yl)ethyl)carbamoyl]methyl}carbamoyl)methyl]carbamoyl}ethyl)carbamoyl]methyl}carbamoyl)butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | big gastrin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CSCCC(NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)CNC(=O)CNC(=O)C(C)NC(=O)CNC(=O)C(CCC(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(CCC(O)=O)NC(=O)CNC(=O)CNC(=O)C1CCCN1C(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CNC(=O)CNC(=O)C(CC(O)=O)NC(=O)C(C)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C1CCCN1C(=O)CNC(=O)C(CCC(N)=O)NC(=O)CNC(=O)CNC(=O)C(CC(C)C)NC(=O)C1CCC(=O)N1)C(=O)NC(CC(O)=O)C(=O)NC(CC1=CC=CC=C1)C(N)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C132H194N40O49S/c1-66(2)45-84(169-125(214)78-27-34-92(175)156-78)120(209)147-54-96(179)143-60-103(186)158-75(25-32-90(135)173)117(206)152-64-106(189)171-42-15-23-88(171)131(220)150-56-98(181)140-51-93(176)139-52-94(177)141-58-100(183)155-68(4)116(205)168-86(48-112(199)200)121(210)148-55-97(180)142-59-102(185)157-73(21-11-13-40-133)122(211)161-74(22-12-14-41-134)123(212)162-76(26-33-91(136)174)119(208)153-65-107(190)172-43-16-24-89(172)132(221)151-57-99(182)144-61-104(187)159-79(29-36-109(193)194)124(213)164-81(31-38-111(197)198)127(216)165-80(30-37-110(195)196)126(215)163-77(28-35-108(191)192)118(207)149-63-101(184)154-67(3)115(204)146-53-95(178)145-62-105(188)160-85(47-70-50-138-72-20-10-9-19-71(70)72)129(218)166-82(39-44-222-5)128(217)170-87(49-113(201)202)130(219)167-83(114(137)203)46-69-17-7-6-8-18-69/h6-10,17-20,50,66-68,73-89,138H,11-16,21-49,51-65,133-134H2,1-5H3,(H2,135,173)(H2,136,174)(H2,137,203)(H,139,176)(H,140,181)(H,141,177)(H,142,180)(H,143,179)(H,144,182)(H,145,178)(H,146,204)(H,147,209)(H,148,210)(H,149,207)(H,150,220)(H,151,221)(H,152,206)(H,153,208)(H,154,184)(H,155,183)(H,156,175)(H,157,185)(H,158,186)(H,159,187)(H,160,188)(H,161,211)(H,162,212)(H,163,215)(H,164,213)(H,165,216)(H,166,218)(H,167,219)(H,168,205)(H,169,214)(H,170,217)(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H,199,200)(H,201,202) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RZIMNEGTIDYAGZ-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 71308162 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
