HMDB0094505 RDKit 3D DG(22:0/0:0/i-21:0) 141140 0 0 0 0 0 0 0 0999 V2000 -18.4022 0.7057 -1.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6919 1.4013 -2.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5959 2.3205 -1.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5068 1.6514 -1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7925 0.5760 -1.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6973 0.0003 -0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9650 -1.0781 -1.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8150 -1.7107 -0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8635 -2.4362 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1939 -1.6296 1.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1713 -2.3465 2.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0151 -2.9856 3.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8033 -2.2445 3.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9605 -1.7088 2.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3633 -2.8380 1.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6256 -2.4789 0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5014 -1.5236 0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7515 -0.0974 0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4868 0.7561 0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5524 0.3627 2.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3471 1.2478 2.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5417 1.1645 0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7753 0.2970 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5227 2.0687 0.6919 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7074 2.0484 -0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2467 3.2272 -0.3340 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6791 4.3467 -0.3673 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9159 3.3863 0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9293 2.5505 1.2801 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0301 1.2301 1.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0299 0.4874 1.3921 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3273 0.5382 1.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4233 1.5519 1.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6974 2.2033 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1845 1.2186 -0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5033 0.5697 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5729 1.5885 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8734 0.9601 0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3366 0.0207 -0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6843 -0.6400 -0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7457 0.4297 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9231 1.2706 -1.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3841 0.5327 -2.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7429 -0.1091 -2.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7933 0.9271 -1.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1640 0.3442 -1.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2366 -0.6369 -0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6378 -1.1340 -0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2005 -1.8358 -1.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4463 -3.0641 -2.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6181 -2.2733 -1.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9891 -0.1380 -1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.1551 1.3510 -0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.7372 0.2476 -0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3437 0.6387 -3.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.4427 2.0557 -2.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0859 3.0475 -1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2024 2.8524 -2.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9716 1.2134 -0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8093 2.4413 -0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2456 0.9698 -2.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4024 -0.2746 -2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3308 -0.3617 -0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0356 0.7932 -0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7000 -0.7815 -2.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7142 -1.9406 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4089 -2.4885 -1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9436 -0.9406 -0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6861 -3.2375 0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9578 -3.0799 0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3040 -1.3658 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7288 -0.6220 1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6766 -1.6837 3.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9833 -3.1585 2.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3451 -3.5150 4.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6773 -3.8865 2.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9246 -1.4498 4.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0993 -2.9878 4.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4441 -0.9542 1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0599 -1.2016 3.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5466 -3.3005 2.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0628 -3.6751 1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3298 -2.1098 -0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2289 -3.4374 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8116 -1.8835 1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8141 -1.6588 -0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4090 0.1944 1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2566 0.2934 -0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8487 1.8013 1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9913 0.8182 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0600 0.3541 3.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1463 -0.6799 1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6954 0.9052 2.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6330 2.3267 2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3969 2.3382 -1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2646 1.1143 -0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8611 3.3310 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1207 5.1108 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2434 4.4659 1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1291 3.2791 1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2147 0.1770 2.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4894 -0.3272 1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1151 2.3609 2.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3627 1.1081 2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7810 2.6691 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3957 3.0271 0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2834 1.7430 -1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4648 0.3974 -0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7470 -0.1574 -0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3041 -0.0414 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7380 2.0756 -0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2808 2.4260 0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6192 1.7301 0.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6516 0.4137 1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6168 -0.8498 -0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3236 0.4184 -1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5338 -1.0827 0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8866 -1.3596 -1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7224 -0.0536 0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4695 1.0521 0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9232 1.7100 -1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5883 2.1147 -1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4645 1.2703 -3.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6698 -0.2418 -2.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0227 -0.5834 -3.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7331 -0.9122 -1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4990 1.4021 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9002 1.6761 -2.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8265 1.1993 -1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5647 -0.0279 -2.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9656 -0.0804 0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5043 -1.4690 -0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6546 -1.8572 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3084 -0.2943 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2998 -1.1001 -2.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9504 -4.0047 -1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4276 -3.1401 -3.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4021 -3.0965 -1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1740 -1.4300 -0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4651 -3.0457 -0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1245 -2.7705 -2.1303 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 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 49 51 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 0 6 64 1 0 7 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 9 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 15 81 1 0 15 82 1 0 16 83 1 0 16 84 1 0 17 85 1 0 17 86 1 0 18 87 1 0 18 88 1 0 19 89 1 0 19 90 1 0 20 91 1 0 20 92 1 0 21 93 1 0 21 94 1 0 25 95 1 0 25 96 1 0 26 97 1 6 27 98 1 0 28 99 1 0 28100 1 0 32101 1 0 32102 1 0 33103 1 0 33104 1 0 34105 1 0 34106 1 0 35107 1 0 35108 1 0 36109 1 0 36110 1 0 37111 1 0 37112 1 0 38113 1 0 38114 1 0 39115 1 0 39116 1 0 40117 1 0 40118 1 0 41119 1 0 41120 1 0 42121 1 0 42122 1 0 43123 1 0 43124 1 0 44125 1 0 44126 1 0 45127 1 0 45128 1 0 46129 1 0 46130 1 0 47131 1 0 47132 1 0 48133 1 0 48134 1 0 49135 1 0 50136 1 0 50137 1 0 50138 1 0 51139 1 0 51140 1 0 51141 1 0 M END