HMDB0009822 RDKit 3D PI(18:1(11Z)/16:0) 138138 0 0 0 0 0 0 0 0999 V2000 4.9429 -3.9450 4.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4642 -4.2524 3.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0696 -4.7267 2.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3618 -3.6993 1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9501 -4.2367 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2288 -3.2219 -0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8516 -3.7218 -2.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9548 -3.1667 -3.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2013 -1.9855 -2.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 -0.8247 -3.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0037 -1.2595 -5.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1370 -0.2341 -6.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3010 1.0054 -5.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1365 0.5976 -5.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1087 1.7336 -5.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4742 1.1215 -5.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6027 2.0634 -5.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4959 2.8299 -4.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3948 4.0790 -4.1891 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4998 2.2377 -2.8719 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3982 2.9378 -1.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3536 1.9628 -0.5136 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1459 2.6524 0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1176 1.7174 1.8552 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9014 2.3700 3.3708 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.4435 2.6927 3.6432 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7662 3.8299 3.5734 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4008 1.2596 4.5476 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0018 -0.0425 4.2504 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0645 -0.6137 5.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1423 -1.4278 4.5962 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8464 -1.4720 6.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9642 -0.8205 6.7285 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2306 -2.7249 5.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0421 -3.3889 5.1704 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9185 -2.3897 4.1885 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1388 -3.0694 4.1794 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2171 -0.9219 4.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6439 -0.7179 2.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2419 1.0826 -0.6532 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4116 -0.2802 -0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5611 -0.7544 -0.5236 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2624 -1.1813 -0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3427 -1.1657 0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7599 0.2091 0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2059 0.1887 1.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7874 1.5831 2.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5025 2.0557 0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6502 1.1611 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2517 1.7679 -0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3994 0.9655 -1.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4924 0.8686 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7243 0.1801 -0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7631 0.6840 -1.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6123 1.2431 -3.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0459 2.6050 -3.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9434 3.6410 -2.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1262 -2.9915 3.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5636 -4.7595 3.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2254 -3.7968 5.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8882 -3.3264 4.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2264 -5.0057 4.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5438 -5.7054 2.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9517 -4.8752 2.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4733 -3.5762 1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8512 -2.7622 1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8425 -4.4311 0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4786 -5.1768 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8942 -2.2059 -0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3685 -3.1274 -0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3964 -4.6455 -2.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7867 -3.6622 -4.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0998 -2.2594 -2.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3441 -1.6428 -1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4724 -0.5330 -3.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7978 0.0066 -3.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0113 -1.7573 -5.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7161 -2.0950 -5.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2081 0.0118 -6.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7819 -0.7127 -7.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 1.6268 -6.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6453 1.6134 -5.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4115 0.0564 -6.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2528 -0.1574 -5.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0561 2.4034 -6.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8622 2.3388 -4.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4390 0.2944 -4.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6329 0.6284 -6.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5384 1.4701 -5.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6950 2.7211 -6.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3576 3.5188 -1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5929 3.6752 -1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2637 1.3487 -0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9837 3.3708 0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2157 3.2528 0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8257 4.0394 4.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4213 0.0442 3.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5627 0.1614 5.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2956 -1.5128 5.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1564 -1.7809 7.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0422 -1.0150 7.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8037 -3.4089 6.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2448 -4.1916 4.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3543 -2.7340 3.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0773 -3.9036 3.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0566 -0.6173 4.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3113 -1.4526 2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6391 -2.2315 -0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6776 -0.9555 -1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5421 -1.9161 0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9172 -1.4150 1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3054 0.5539 -0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5650 0.9145 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3056 -0.1834 2.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0331 -0.4675 1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4698 1.4814 2.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0245 2.3162 2.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9651 3.0489 1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 2.2475 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3628 1.1578 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3628 0.1379 0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6432 2.7969 -0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5158 1.9147 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6319 1.2288 -2.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9316 -0.1163 -1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7318 1.9141 -0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0558 0.3918 0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4148 -0.8728 -1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2465 -0.1425 0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5899 -0.1396 -1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3595 1.4596 -1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9474 0.5402 -3.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5866 1.1856 -3.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0457 2.7407 -2.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1414 2.9077 -4.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5999 4.6644 -2.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8593 3.4540 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9912 3.5093 -2.8269 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 2 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 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 2 0 25 27 1 0 25 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 36 38 1 0 38 39 1 0 22 40 1 0 40 41 1 0 41 42 2 0 41 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 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 38 29 1 0 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 2 62 1 0 3 63 1 0 3 64 1 0 4 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 6 69 1 0 6 70 1 0 7 71 1 0 8 72 1 0 9 73 1 0 9 74 1 0 10 75 1 0 10 76 1 0 11 77 1 0 11 78 1 0 12 79 1 0 12 80 1 0 13 81 1 0 13 82 1 0 14 83 1 0 14 84 1 0 15 85 1 0 15 86 1 0 16 87 1 0 16 88 1 0 17 89 1 0 17 90 1 0 21 91 1 0 21 92 1 0 22 93 1 1 23 94 1 0 23 95 1 0 27 96 1 0 29 97 1 6 30 98 1 0 31 99 1 0 32100 1 0 33101 1 0 34102 1 0 35103 1 0 36104 1 6 37105 1 0 38106 1 0 39107 1 0 43108 1 0 43109 1 0 44110 1 0 44111 1 0 45112 1 0 45113 1 0 46114 1 0 46115 1 0 47116 1 0 47117 1 0 48118 1 0 48119 1 0 49120 1 0 49121 1 0 50122 1 0 50123 1 0 51124 1 0 51125 1 0 52126 1 0 52127 1 0 53128 1 0 53129 1 0 54130 1 0 54131 1 0 55132 1 0 55133 1 0 56134 1 0 56135 1 0 57136 1 0 57137 1 0 57138 1 0 M END