HMDB0012400 RDKit 3D PS(18:2(9Z,12Z)/18:0) 132131 0 0 0 0 0 0 0 0999 V2000 -14.2442 5.0322 0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8550 3.8383 1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5274 2.5817 0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1410 1.4088 1.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6471 1.1474 1.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2884 -0.0193 2.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6912 -1.1134 1.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2987 -1.2843 0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8406 -1.4893 0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0278 -0.6880 -0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4870 0.5059 -0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9771 1.8262 -0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5733 2.2177 -0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4931 1.5049 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1511 2.1955 -0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7973 2.2041 -1.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4711 2.8676 -2.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3856 2.1453 -1.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1899 2.5948 -1.4431 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5766 0.9359 -0.8246 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4947 0.2483 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 -0.1466 -1.1429 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9098 -1.1304 -2.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4058 -2.2785 -1.6330 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9679 -3.4228 -2.7044 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.4847 -3.4871 -2.5886 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5977 -3.0657 -4.3148 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3595 -4.9671 -2.3682 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0342 -5.5736 -1.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3842 -6.9413 -1.1249 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5182 -7.7005 -2.3400 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9460 -7.6311 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4861 -8.7500 -0.0567 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8667 -7.0173 1.2873 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6270 -0.7969 -0.3869 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9210 -0.3610 -0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1259 0.6471 -1.2290 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0895 -0.9138 0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7774 -1.9824 -0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9888 -2.5362 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0109 -1.4162 0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4384 -0.7576 -0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3365 0.4038 -0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6751 0.3108 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8124 0.0515 1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3077 0.0772 1.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1013 -0.9685 0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5466 -0.9265 1.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1093 0.4680 0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5432 0.5304 1.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3177 1.7309 1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0073 3.0552 1.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7263 3.7299 1.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8401 5.1366 1.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1743 4.6897 -0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2840 5.3352 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5329 5.8673 0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1722 4.0554 2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7597 3.7628 1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2590 2.4185 -0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6347 2.6856 0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7208 0.5034 1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3972 1.6988 2.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1661 2.0600 2.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2196 1.1374 0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5397 0.0141 3.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4668 -1.9248 2.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7314 -0.5927 -0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7526 -2.3007 0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4242 -2.3954 0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9859 -1.0488 -0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1582 0.3531 -2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6004 0.5999 -1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5889 2.6239 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2631 2.0663 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3677 2.3904 -1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5172 3.3003 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6192 1.5944 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3705 0.4251 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3624 1.8340 0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3524 3.2716 -0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6856 1.1439 -2.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5913 2.6279 -2.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5157 3.9464 -1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3246 2.8781 -3.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9374 -0.6028 0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0760 0.9642 0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 0.6787 -1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7282 -0.6406 -2.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1122 -1.3757 -2.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6449 -2.7491 -4.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9755 -4.9656 -0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0973 -5.7192 -1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3131 -6.7257 -0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0564 -8.6180 -2.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1662 -7.1584 -3.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2063 -7.4330 2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7840 -0.1023 0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7198 -1.3815 1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0245 -1.6047 -1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0120 -2.7937 -0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8040 -3.1353 0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4915 -3.2184 -0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9093 -2.0286 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6511 -0.7092 1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5468 -0.4251 -1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9506 -1.5192 -1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4926 0.8554 -1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8134 1.2734 -0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2486 -0.4802 -0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2903 1.2422 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3474 -0.8076 1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3994 0.9570 1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4456 -0.0286 2.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6226 1.1029 1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6703 -1.9747 1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0775 -0.7721 -0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1754 -1.6416 0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6255 -1.0373 2.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5318 1.2182 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9931 0.6425 -0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0568 -0.3725 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6308 0.2825 2.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4071 1.5239 1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4396 1.7892 -0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8230 3.7623 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0713 3.0221 2.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5337 3.9381 0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8329 3.3194 1.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8334 5.5552 2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3667 5.0451 2.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4316 5.7970 1.3100 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 2 0 32 34 1 0 22 35 1 0 35 36 1 0 36 37 2 0 36 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 1 55 1 0 1 56 1 0 1 57 1 0 2 58 1 0 2 59 1 0 3 60 1 0 3 61 1 0 4 62 1 0 4 63 1 0 5 64 1 0 5 65 1 0 6 66 1 0 7 67 1 0 8 68 1 0 8 69 1 0 9 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 12 74 1 0 12 75 1 0 13 76 1 0 13 77 1 0 14 78 1 0 14 79 1 0 15 80 1 0 15 81 1 0 16 82 1 0 16 83 1 0 17 84 1 0 17 85 1 0 21 86 1 0 21 87 1 0 22 88 1 6 23 89 1 0 23 90 1 0 27 91 1 0 29 92 1 0 29 93 1 0 30 94 1 1 31 95 1 0 31 96 1 0 34 97 1 0 38 98 1 0 38 99 1 0 39100 1 0 39101 1 0 40102 1 0 40103 1 0 41104 1 0 41105 1 0 42106 1 0 42107 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 54132 1 0 M END