HMDB0093974 RDKit 3D DG(i-18:0/0:0/21:0) 129128 0 0 0 0 0 0 0 0999 V2000 13.2192 4.1414 -1.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7946 3.8598 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6991 2.3495 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9922 1.6766 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0234 0.2245 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2587 -0.7024 -0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8030 -0.6715 -0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0161 -0.8031 0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2124 -2.0704 1.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9092 -3.3471 0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6199 -3.7754 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4253 -3.8698 1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8811 -2.5997 1.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3795 -1.6755 0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1955 -2.3119 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7269 -1.4633 -1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3557 -0.0799 -1.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2833 0.5008 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0382 0.4928 0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6996 -0.7603 1.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4396 -1.2790 1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4045 -2.3184 0.3845 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3337 -0.5136 1.2114 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 -0.7398 0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1362 -0.7124 -0.7853 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6067 0.5716 -1.1475 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0676 -1.0115 -1.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0638 -0.0709 -1.4481 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9267 0.1580 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8971 -0.6009 0.5659 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8759 1.2829 -0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9484 1.1971 -1.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8991 0.0579 -1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5967 0.1469 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6382 -0.9434 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7098 -0.8098 -0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3666 0.5371 -0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4438 0.7427 -1.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0746 2.0742 -1.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7363 2.4783 -0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9576 1.8197 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9257 0.3881 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0354 -0.2698 0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3746 -0.1954 0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9997 1.1535 0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1157 1.5294 1.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.4324 1.0180 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3390 4.0261 -1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6592 3.5661 -2.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0181 5.2189 -1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5312 4.3225 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8099 4.2900 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4037 2.2754 1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8642 1.9348 -0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7304 2.1620 0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4589 1.9559 -1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8845 0.0452 1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1294 -0.1013 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6511 -0.5631 -1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6540 -1.7657 -0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4072 0.0986 -1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5266 -1.6407 -1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9951 -0.4668 0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3962 0.0074 1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3486 -2.0911 1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7993 -1.9727 2.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6775 -3.6283 -0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2061 -4.1460 1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2702 -3.1789 -0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6996 -4.8242 -0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7755 -4.4613 1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6359 -4.5395 0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5711 -2.1171 2.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9816 -2.8590 2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1303 -0.7086 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1319 -1.4776 -0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6804 -3.2247 -0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4972 -2.7284 0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8148 -2.0255 -1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4674 -1.5870 -2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3476 0.5452 -1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1937 0.2951 -2.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1496 1.6342 -0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2774 0.1383 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9844 0.9442 1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2615 1.2695 1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2866 -0.4465 2.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4573 -1.4983 1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5152 0.2116 1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3968 -1.6405 1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9982 -1.3812 -1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1806 1.1435 -1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7028 -0.9437 -2.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4271 -2.0647 -1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3382 2.2635 -0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2995 1.4359 0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5254 1.2083 -2.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5096 2.1791 -1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7062 0.1480 -2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4450 -0.9255 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8029 -0.0529 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9816 1.1557 0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1811 -1.9247 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1254 -0.7987 1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3310 -1.0382 -1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4753 -1.5795 -0.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5736 1.3020 -1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8025 0.7606 0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8571 0.6898 -2.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0674 -0.1250 -1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2616 2.8528 -2.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7697 2.1891 -2.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9851 3.6025 -0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9410 2.4624 0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7064 1.9677 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3492 2.4152 0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8171 -0.1535 -0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9749 0.0873 0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7497 -1.3639 1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0917 0.1647 2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0834 -0.9679 0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3011 -0.5159 -0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5691 1.9760 -0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1445 1.8953 2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9143 2.3007 1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3645 0.5915 2.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.0929 1.7890 0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3490 1.2065 -1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.7868 -0.0057 0.0129 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 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 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 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 45 47 1 0 1 48 1 0 1 49 1 0 1 50 1 0 2 51 1 0 2 52 1 0 3 53 1 0 3 54 1 0 4 55 1 0 4 56 1 0 5 57 1 0 5 58 1 0 6 59 1 0 6 60 1 0 7 61 1 0 7 62 1 0 8 63 1 0 8 64 1 0 9 65 1 0 9 66 1 0 10 67 1 0 10 68 1 0 11 69 1 0 11 70 1 0 12 71 1 0 12 72 1 0 13 73 1 0 13 74 1 0 14 75 1 0 14 76 1 0 15 77 1 0 15 78 1 0 16 79 1 0 16 80 1 0 17 81 1 0 17 82 1 0 18 83 1 0 18 84 1 0 19 85 1 0 19 86 1 0 20 87 1 0 20 88 1 0 24 89 1 0 24 90 1 0 25 91 1 1 26 92 1 0 27 93 1 0 27 94 1 0 31 95 1 0 31 96 1 0 32 97 1 0 32 98 1 0 33 99 1 0 33100 1 0 34101 1 0 34102 1 0 35103 1 0 35104 1 0 36105 1 0 36106 1 0 37107 1 0 37108 1 0 38109 1 0 38110 1 0 39111 1 0 39112 1 0 40113 1 0 40114 1 0 41115 1 0 41116 1 0 42117 1 0 42118 1 0 43119 1 0 43120 1 0 44121 1 0 44122 1 0 45123 1 0 46124 1 0 46125 1 0 46126 1 0 47127 1 0 47128 1 0 47129 1 0 M END