HMDB0093716 RDKit 3D DG(a-17:0/10:0/0:0) 93 92 0 0 0 0 0 0 0 0999 V2000 12.2055 -0.6809 -2.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2513 -1.8581 -1.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9024 -1.6941 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5912 -1.3516 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7985 -0.1670 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2348 0.2019 -1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3394 -0.8499 -1.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1442 -1.1663 -0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2454 0.0038 -0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0814 -0.3505 0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0386 -1.4568 0.7741 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0404 0.5254 0.3570 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9012 0.2619 1.2066 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9217 1.2409 2.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8645 2.5805 1.9178 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6891 0.0328 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5159 -0.2251 1.0413 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2613 0.6263 1.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 1.8274 1.8778 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5258 0.1218 2.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2718 1.2925 2.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5551 0.9863 3.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6370 0.2850 2.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2137 0.9065 1.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 1.0037 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9745 1.6328 -0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1824 0.7932 -1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8506 -0.6175 -1.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9974 -1.5015 -1.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0336 -1.7918 -0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8845 -0.8645 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8882 0.0326 -0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4611 0.8210 0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7128 1.0121 -1.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4067 0.3881 -3.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1716 -0.6157 -3.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3823 -0.6604 -3.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2239 0.2487 -1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6163 -2.7145 -1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3082 -2.2873 -1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7115 -1.0120 0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2466 -2.6997 0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7471 -1.3720 1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9425 -2.3111 0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4723 0.7330 0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9991 -0.0329 0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9291 0.5853 -1.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5752 1.1348 -0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9061 -1.7599 -1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9818 -0.4581 -2.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4158 -1.6853 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5393 -1.9181 -1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8147 0.7702 -0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9229 0.5116 -1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1966 -0.7444 1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9314 1.1718 2.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2012 1.0140 3.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6352 3.1199 2.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5400 0.9037 -0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8882 -0.8604 -0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1351 -0.5086 3.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0947 -0.5069 1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1953 2.2200 2.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5806 1.5844 3.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9137 1.9717 4.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3548 0.3931 4.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3078 -0.7665 2.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4764 0.0082 3.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6461 1.9403 1.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1457 0.3235 1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9406 -0.0359 0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3800 1.5869 0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2573 1.7356 -1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3673 2.6131 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9213 0.9638 -0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6068 1.2590 -2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1597 -1.1284 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2133 -0.5412 -2.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2757 -1.2859 -2.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4995 -2.5709 -1.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5896 -2.5653 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7503 -2.5410 -1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5395 -1.6018 0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3643 -0.3400 0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8552 -0.5775 -0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4265 1.2913 0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7330 1.6663 0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4983 0.1840 1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6569 1.6370 -1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9588 1.8141 -1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4144 0.6696 -3.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5409 -0.7203 -2.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1300 0.7658 -3.7847 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 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 1 36 1 0 1 37 1 0 1 38 1 0 2 39 1 0 2 40 1 0 3 41 1 0 3 42 1 0 4 43 1 0 4 44 1 0 5 45 1 0 5 46 1 0 6 47 1 0 6 48 1 0 7 49 1 0 7 50 1 0 8 51 1 0 8 52 1 0 9 53 1 0 9 54 1 0 13 55 1 1 14 56 1 0 14 57 1 0 15 58 1 0 16 59 1 0 16 60 1 0 20 61 1 0 20 62 1 0 21 63 1 0 21 64 1 0 22 65 1 0 22 66 1 0 23 67 1 0 23 68 1 0 24 69 1 0 24 70 1 0 25 71 1 0 25 72 1 0 26 73 1 0 26 74 1 0 27 75 1 0 27 76 1 0 28 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 30 81 1 0 30 82 1 0 31 83 1 0 31 84 1 0 32 85 1 0 33 86 1 0 33 87 1 0 33 88 1 0 34 89 1 0 34 90 1 0 35 91 1 0 35 92 1 0 35 93 1 0 M END