HMDB0009983 RDKit 3D PIP(18:2(9Z,12Z)/16:0) 141141 0 0 0 0 0 0 0 0999 V2000 6.1624 8.8431 2.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8764 9.5819 3.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 8.7449 3.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6504 7.4976 3.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6802 6.5491 3.8817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5193 5.4050 2.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 5.0490 2.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0996 5.7548 2.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3449 6.2802 1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4285 5.9389 0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4091 4.9562 1.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5124 3.7854 0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5379 2.7437 0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4895 1.6159 -0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4960 0.5472 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3271 -0.5787 -1.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4680 -0.1115 -2.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1641 -1.3047 -3.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1695 -2.4645 -2.9343 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8690 -1.0975 -4.6670 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5066 -1.8084 -5.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1503 -2.5162 -5.6043 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1608 -3.8473 -5.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9148 -4.5176 -5.1750 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0273 -6.0680 -4.4831 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.4036 -6.6114 -4.8359 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1384 -7.0311 -5.1913 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8270 -5.9569 -2.8162 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4182 -6.4720 -2.4782 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1839 -5.3990 -1.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4916 -5.3872 -2.2831 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3296 -5.6716 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 -4.4698 0.3601 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0732 -6.1683 0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7365 -5.0962 0.6936 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6315 -7.2326 -0.4164 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7977 -6.7280 -0.9596 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1570 -7.6157 -0.4601 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.8449 -9.0838 -0.6761 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5442 -7.3056 1.1532 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4540 -7.1484 -1.4413 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2832 -7.6544 -1.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2156 -8.7711 -2.2207 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 -1.6218 -5.0745 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1289 -1.0457 -5.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2287 -1.3534 -6.7510 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6054 -0.0753 -4.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8635 -0.6460 -4.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4077 0.4419 -3.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6575 0.1411 -2.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 -1.0424 -1.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 -1.1325 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7349 -0.0345 0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7239 -0.2889 1.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 -0.3987 1.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 -0.6800 2.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 0.3810 3.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5253 -0.0942 4.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5876 0.9140 5.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5344 0.4114 6.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0341 -0.9286 7.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1639 8.3983 1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9994 9.5619 2.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3760 8.0676 3.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4157 9.7909 2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1123 10.5567 3.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9928 9.3520 4.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3658 8.5087 4.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1931 7.8091 2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6044 6.9935 2.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 6.1666 4.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8099 7.0556 4.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4578 4.8289 2.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3705 4.1609 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6151 5.0498 3.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2216 6.5690 3.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2994 7.0221 0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7076 6.3717 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2626 4.6399 2.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4123 5.4903 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5244 3.3084 0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8382 4.1859 -0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2993 2.3104 1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5607 3.1658 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4806 1.1750 -0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6460 2.0362 -1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5493 0.8760 -0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3712 0.0689 0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3529 -1.0728 -0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1125 -1.3289 -0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5234 0.1896 -2.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8235 0.7205 -2.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3320 -1.0892 -6.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2848 -2.5585 -6.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8137 -2.7394 -6.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3292 -3.9229 -3.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9269 -4.5028 -5.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1805 -7.8487 -5.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9704 -6.8340 -3.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 -4.3993 -1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0087 -4.7970 -1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1607 -6.3876 -0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4687 -4.5597 0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3873 -6.6522 1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2442 -4.2663 0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8752 -8.1260 0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7258 -7.4495 1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2980 -6.2443 -1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2807 -7.9037 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4838 -9.0189 -2.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0913 0.3082 -3.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 0.8126 -5.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5674 -0.8625 -4.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6742 -1.5889 -3.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 1.3159 -3.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5782 0.8161 -2.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4603 -0.0149 -3.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9694 1.0620 -1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7162 -1.9686 -2.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7273 -1.0468 -1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9723 -2.0756 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6715 -1.3082 -0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3994 0.9347 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7225 0.1064 0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9978 -1.2683 2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7893 0.4688 2.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0877 0.5085 0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1271 -1.2446 0.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2316 -1.6191 2.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6459 -0.8653 2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0239 1.3473 3.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4052 0.5189 3.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5524 -0.2359 4.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1846 -1.0596 4.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9706 1.8726 5.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5941 1.0373 6.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5220 1.1218 7.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5544 0.2573 6.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9350 -0.8574 7.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2053 -1.7602 6.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5129 -1.1908 8.2148 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 2 0 7 8 1 0 8 9 1 0 9 10 2 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 37 38 1 0 38 39 2 0 38 40 1 0 38 41 1 0 36 42 1 0 42 43 1 0 22 44 1 0 44 45 1 0 45 46 2 0 45 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 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 42 29 1 0 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 0 2 66 1 0 3 67 1 0 3 68 1 0 4 69 1 0 4 70 1 0 5 71 1 0 5 72 1 0 6 73 1 0 7 74 1 0 8 75 1 0 8 76 1 0 9 77 1 0 10 78 1 0 11 79 1 0 11 80 1 0 12 81 1 0 12 82 1 0 13 83 1 0 13 84 1 0 14 85 1 0 14 86 1 0 15 87 1 0 15 88 1 0 16 89 1 0 16 90 1 0 17 91 1 0 17 92 1 0 21 93 1 0 21 94 1 0 22 95 1 6 23 96 1 0 23 97 1 0 27 98 1 0 29 99 1 6 30100 1 0 31101 1 0 32102 1 0 33103 1 0 34104 1 0 35105 1 0 36106 1 1 40107 1 0 41108 1 0 42109 1 0 43110 1 0 47111 1 0 47112 1 0 48113 1 0 48114 1 0 49115 1 0 49116 1 0 50117 1 0 50118 1 0 51119 1 0 51120 1 0 52121 1 0 52122 1 0 53123 1 0 53124 1 0 54125 1 0 54126 1 0 55127 1 0 55128 1 0 56129 1 0 56130 1 0 57131 1 0 57132 1 0 58133 1 0 58134 1 0 59135 1 0 59136 1 0 60137 1 0 60138 1 0 61139 1 0 61140 1 0 61141 1 0 M END