HMDB0093713 RDKit 3D DG(17:0/0:0/10:0) 93 92 0 0 0 0 0 0 0 0999 V2000 -13.1263 -1.1443 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7138 -0.6337 -1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5691 0.8290 -1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6457 1.5581 -0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1982 1.3294 -0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7217 -0.0334 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1792 -0.0970 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5537 0.8898 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0466 0.7511 0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5538 1.0054 -0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0013 0.8938 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5227 -0.4391 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0726 -0.6642 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1119 0.1346 0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8885 1.5589 0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1361 2.1840 1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4543 1.5477 1.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2531 1.8054 2.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8064 0.7179 0.0810 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1171 0.1056 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2226 -0.8638 1.2304 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3136 -1.9512 1.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5370 -1.2907 1.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2121 -2.1614 0.8996 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7731 -1.8397 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7477 -0.6826 -0.7420 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4508 -2.8903 -1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7899 -3.1546 -0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5618 -1.8399 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8851 -2.1545 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7683 -0.9618 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0677 -0.3761 -0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9937 0.8037 -0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3888 1.8693 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4091 3.0092 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5268 -0.6796 0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2073 -1.0121 0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9174 -2.2328 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6723 -0.8564 -1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9852 -1.2671 -1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6107 1.2585 -1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4528 1.1079 -2.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7920 2.6700 -0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9866 1.5396 0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6810 1.6972 -1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7641 2.0274 0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9975 -0.2345 1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0235 -0.8152 -0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9328 -1.1165 0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8615 -0.0747 -1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8537 0.6985 1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7639 1.9499 0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7393 -0.2511 1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5852 1.4723 1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9182 0.2597 -1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7494 2.0556 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6902 1.2353 -1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7609 1.6608 0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0573 -1.2113 -0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9192 -0.7357 0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9117 -1.7529 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7590 -0.7728 -1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4120 0.0680 1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1216 -0.4148 0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7043 2.2520 0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3997 1.5890 -0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 3.2640 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2955 2.1851 2.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8072 0.9609 0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1538 -0.4432 -0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7212 -0.3451 2.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2060 -1.9863 0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4331 -1.8178 2.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1489 -0.3579 1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5864 -2.5434 -2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8164 -3.8088 -1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6575 -3.5127 0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3136 -3.9250 -1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9926 -1.0790 0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7143 -1.4471 -1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3763 -2.9143 -0.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6958 -2.6657 1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2625 -0.2014 1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7151 -1.2952 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5170 -1.1517 -1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1082 -0.0006 -1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2303 1.2060 -1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9358 0.4087 -0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2451 1.5093 1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4242 2.2319 -0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4312 3.4832 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0182 3.7275 0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3803 2.5899 0.3973 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 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 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 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 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 10 55 1 0 10 56 1 0 11 57 1 0 11 58 1 0 12 59 1 0 12 60 1 0 13 61 1 0 13 62 1 0 14 63 1 0 14 64 1 0 15 65 1 0 15 66 1 0 16 67 1 0 16 68 1 0 20 69 1 0 20 70 1 0 21 71 1 1 22 72 1 0 23 73 1 0 23 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 32 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