HMDB0115678 RDKit 3D PA(22:0/i-22:0) 149148 0 0 0 0 0 0 0 0999 V2000 16.3513 1.8229 -3.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9988 1.1436 -3.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1101 0.1187 -2.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7856 -0.5890 -2.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8404 -1.6305 -1.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1967 -0.9962 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2565 -1.9960 1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9807 -2.7219 1.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8364 -1.7667 1.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2004 -1.0038 3.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2006 -0.1047 3.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6163 1.0180 2.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7815 0.7927 1.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5821 -0.0826 1.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7165 0.4727 2.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1235 1.7963 2.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2625 1.7485 1.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0988 0.7315 1.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2823 1.0995 2.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0997 0.3207 3.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9390 0.1748 2.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2068 -0.6107 1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2127 -1.2815 0.8847 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -0.6007 0.0201 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4360 -1.3171 -1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1962 -1.1300 -2.0335 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0001 0.3464 -2.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0896 0.4928 -3.2474 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3979 2.0657 -3.6921 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.5349 2.1991 -5.2006 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9470 2.4568 -3.0719 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3249 3.1941 -3.0867 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9528 -1.6460 -1.3997 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6698 -2.6764 -1.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2315 -3.1054 -3.1036 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8756 -3.3006 -1.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1462 -2.7415 -2.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2266 -1.2774 -1.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2694 -0.9593 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4719 -1.5959 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7574 -1.0748 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9849 -1.6696 0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2066 -1.1140 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3419 0.4004 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4672 0.7598 1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5623 2.1846 1.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6145 3.0742 1.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0250 2.8503 1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7342 1.6603 0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8359 1.8542 -0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3473 0.8089 -1.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7026 0.2612 -1.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0341 -0.4755 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4829 -0.9737 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5256 -1.8738 -1.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8529 -1.6907 0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2597 2.8485 -4.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7566 1.9077 -2.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0641 1.2321 -4.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7036 0.6542 -4.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2599 1.9243 -3.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3779 0.6940 -1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9287 -0.5733 -2.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9939 0.1250 -2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5463 -1.0637 -3.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6165 -2.3695 -1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8608 -2.1344 -1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5375 -0.1494 0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2261 -0.5714 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6556 -1.4965 2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0034 -2.7778 0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1641 -3.4482 2.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6557 -3.2348 0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9390 -2.3562 1.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8125 -1.0562 0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1567 -0.3975 2.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5173 -1.7199 3.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6878 0.3574 4.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4058 -0.7535 4.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4943 1.6608 2.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0943 1.7622 3.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2616 0.4826 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3454 1.8173 1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0193 -0.1284 0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8814 -1.1474 2.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8920 -0.2435 3.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3033 0.6250 3.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5921 2.2466 3.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9334 2.5487 2.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7936 2.7436 1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8131 1.4612 0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5885 0.8508 0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5268 -0.2881 1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9596 1.1950 3.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8978 2.1643 2.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7713 0.6455 4.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5071 -0.7343 3.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0785 -0.3180 2.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5476 1.2063 1.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3096 -0.8057 -1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 -2.3575 -1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3421 -1.6672 -2.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2642 0.8543 -1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9063 0.7715 -2.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5028 1.6564 -3.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3823 4.0079 -3.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9290 -3.1270 -0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8643 -4.4186 -1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9844 -3.3021 -1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1471 -2.8681 -3.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0665 -0.7890 -2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2862 -0.8116 -2.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3683 -1.2498 0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4044 0.1462 -0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4301 -2.6898 0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4784 -1.2478 1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7118 0.0299 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7674 -1.3708 -1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9864 -2.7604 0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0265 -1.5530 1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1377 -1.6083 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1137 -1.2924 -1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2718 0.6515 -0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4613 0.9278 -0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2425 0.1608 1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4558 0.4294 1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4753 2.3410 2.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5749 2.6540 1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4573 3.2217 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3558 4.1192 1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6827 3.7348 1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1481 2.7669 2.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7704 1.7454 1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2953 0.7329 1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8458 2.2154 -1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5351 2.7778 -0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2218 1.1205 -2.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6070 -0.0761 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4551 1.1074 -1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8991 -0.4299 -2.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0380 0.1184 0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3991 -1.3830 -0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1023 -0.0753 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7944 -1.2438 -2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5282 -2.3006 -1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.2954 -2.6620 -1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5886 -2.4890 0.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3192 -1.0138 1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9944 -2.1933 1.3874 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 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 2 0 29 31 1 0 29 32 1 0 26 33 1 0 33 34 1 0 34 35 2 0 34 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 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 54 56 1 0 1 57 1 0 1 58 1 0 1 59 1 0 2 60 1 0 2 61 1 0 3 62 1 0 3 63 1 0 4 64 1 0 4 65 1 0 5 66 1 0 5 67 1 0 6 68 1 0 6 69 1 0 7 70 1 0 7 71 1 0 8 72 1 0 8 73 1 0 9 74 1 0 9 75 1 0 10 76 1 0 10 77 1 0 11 78 1 0 11 79 1 0 12 80 1 0 12 81 1 0 13 82 1 0 13 83 1 0 14 84 1 0 14 85 1 0 15 86 1 0 15 87 1 0 16 88 1 0 16 89 1 0 17 90 1 0 17 91 1 0 18 92 1 0 18 93 1 0 19 94 1 0 19 95 1 0 20 96 1 0 20 97 1 0 21 98 1 0 21 99 1 0 25100 1 0 25101 1 0 26102 1 6 27103 1 0 27104 1 0 31105 1 0 32106 1 0 36107 1 0 36108 1 0 37109 1 0 37110 1 0 38111 1 0 38112 1 0 39113 1 0 39114 1 0 40115 1 0 40116 1 0 41117 1 0 41118 1 0 42119 1 0 42120 1 0 43121 1 0 43122 1 0 44123 1 0 44124 1 0 45125 1 0 45126 1 0 46127 1 0 46128 1 0 47129 1 0 47130 1 0 48131 1 0 48132 1 0 49133 1 0 49134 1 0 50135 1 0 50136 1 0 51137 1 0 51138 1 0 52139 1 0 52140 1 0 53141 1 0 53142 1 0 54143 1 0 55144 1 0 55145 1 0 55146 1 0 56147 1 0 56148 1 0 56149 1 0 M END