HMDB0093333 RDKit 3D DG(14:0/i-12:0/0:0) 90 89 0 0 0 0 0 0 0 0999 V2000 12.8866 -1.3230 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3612 -1.3665 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9562 -1.2529 -1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4645 -1.2942 -1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7557 -0.1845 -0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2612 -0.2167 -0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5998 -1.4627 -0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7106 -1.8165 0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1474 -0.8260 1.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6614 -0.5965 1.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0982 0.3922 2.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6262 0.6407 2.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3557 1.2108 1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9039 1.4298 0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 1.1051 1.8111 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4495 1.9896 -0.2730 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9112 2.2374 -0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6374 0.9371 -0.5492 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0723 0.1383 -1.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3614 0.8938 -2.8812 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0212 1.0379 -0.8180 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9732 0.4067 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5786 -0.2758 0.9331 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4599 0.5516 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6097 0.1383 -1.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9086 0.1332 -2.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6694 1.3524 -2.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2023 2.2438 -1.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1952 1.7009 -0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8066 0.6307 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0231 0.2508 1.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5794 -0.8400 2.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1254 -2.0200 1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4218 -0.3762 2.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2986 -2.3359 0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3566 -0.8497 -0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1476 -0.7359 1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0328 -2.3293 0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9448 -0.5364 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3361 -0.2606 -1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4658 -2.0661 -1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2472 -1.3118 -2.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1388 -2.3057 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1096 0.7694 -1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0291 -0.1309 0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8447 0.7200 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1268 -0.1721 -2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0452 -2.3117 -1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5383 -1.4196 -0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7432 -2.1275 1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1026 -2.7605 1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6335 0.1594 1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2358 -1.2849 2.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5727 -0.2569 0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0703 -1.5413 1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1813 -0.0163 3.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 1.3513 2.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2698 1.3932 3.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0376 -0.2740 2.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8407 2.2185 0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7820 0.5950 0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 2.9937 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9172 2.6111 -1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5269 0.3302 0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5741 -0.8339 -1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0319 0.0762 -1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5748 0.9506 -3.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6788 1.5955 -0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0286 -0.0668 0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2171 -0.9397 -1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8137 0.6916 -2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6209 -0.1973 -3.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4664 -0.7915 -2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5047 1.1674 -3.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9879 2.0217 -3.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3938 2.7328 -1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7095 3.1424 -2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1135 1.3737 -1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6282 2.5508 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4330 -0.2588 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0466 0.9446 1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3077 1.1269 1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8489 0.0094 0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4246 -1.1002 2.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5873 -2.9308 1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4697 -1.9589 0.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0208 -2.1430 1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4735 -0.9531 3.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4777 0.7092 3.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4483 -0.6033 2.4262 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 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 18 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 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 1 35 1 0 1 36 1 0 1 37 1 0 2 38 1 0 2 39 1 0 3 40 1 0 3 41 1 0 4 42 1 0 4 43 1 0 5 44 1 0 5 45 1 0 6 46 1 0 6 47 1 0 7 48 1 0 7 49 1 0 8 50 1 0 8 51 1 0 9 52 1 0 9 53 1 0 10 54 1 0 10 55 1 0 11 56 1 0 11 57 1 0 12 58 1 0 12 59 1 0 13 60 1 0 13 61 1 0 17 62 1 0 17 63 1 0 18 64 1 1 19 65 1 0 19 66 1 0 20 67 1 0 24 68 1 0 24 69 1 0 25 70 1 0 25 71 1 0 26 72 1 0 26 73 1 0 27 74 1 0 27 75 1 0 28 76 1 0 28 77 1 0 29 78 1 0 29 79 1 0 30 80 1 0 30 81 1 0 31 82 1 0 31 83 1 0 32 84 1 0 33 85 1 0 33 86 1 0 33 87 1 0 34 88 1 0 34 89 1 0 34 90 1 0 M END