HMDB0262796 RDKit 3D PA(12:0/18:2(10E,12Z)+=O(9)) 102101 0 0 0 0 0 0 0 0999 V2000 14.3179 1.7010 -1.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0266 0.9702 -1.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0675 1.0892 -0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6780 0.4911 0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0084 -0.9153 0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1790 -2.0603 0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8896 -2.2367 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9556 -1.1704 0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6450 -1.4799 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7137 -0.3704 1.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1030 0.8104 1.1211 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2382 -0.6155 1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8654 -1.1848 2.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4632 -1.4145 2.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5807 -2.2601 1.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2305 -1.8076 0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5322 -0.4491 0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2669 -0.5757 1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5091 0.6645 1.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8449 1.6118 2.3132 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6835 0.8237 0.8272 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4207 2.0430 0.9809 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8352 1.6417 1.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4542 0.9060 0.3587 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7276 0.4252 0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4328 0.6124 1.4259 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3493 -0.3410 -0.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0944 0.6215 -1.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2159 1.3446 -0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2781 0.3583 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3374 1.1755 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5186 0.5324 0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5554 -0.1126 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1497 -1.1809 -0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2071 -1.8526 -1.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3001 -2.5718 -1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2180 -1.7514 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5861 2.6821 -0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2991 1.7993 -1.2384 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5259 2.4736 -2.7688 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.3026 3.1753 -3.2593 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8998 1.2075 -3.8551 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8068 3.5858 -2.7539 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1390 2.6282 -1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0793 1.1000 -1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8053 2.0316 -2.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5333 1.4799 -2.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1972 -0.0802 -2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1381 0.6659 -0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9243 2.1788 -0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0934 0.7965 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6595 1.1221 0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6632 -1.0674 1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8168 -1.1157 -0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7244 -3.0941 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4732 -3.2761 0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2113 -0.1205 0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3733 -2.5054 0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6321 0.2160 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0984 -1.4619 0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 -0.4350 3.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4838 -2.0957 2.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9713 -0.4225 3.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4807 -1.9100 3.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1194 -3.2563 1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6516 -2.5820 2.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 -2.5115 0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9615 -1.8452 -0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2267 -0.2534 -0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1945 0.3650 0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4731 -0.9543 2.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6268 -1.3499 0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9060 2.6704 1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7601 0.9605 2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4605 2.4873 1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4956 -0.7404 -1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9546 -1.1758 -0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3842 1.3872 -2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4637 0.0754 -2.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7202 2.0024 -1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9218 1.9580 -0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8087 -0.2632 0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6134 -0.2725 -1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8794 1.8206 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7273 1.9768 -0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1039 1.2994 1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2447 -0.2261 1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1943 0.6755 -0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2947 -0.5456 0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5011 -1.8979 -0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5259 -0.6346 -1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6497 -1.0497 -2.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6801 -2.5173 -2.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8710 -3.4378 -0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9120 -3.0664 -1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0768 -1.9428 0.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2736 -2.1247 -0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1781 -0.6719 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1883 3.6033 -0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5974 2.9512 -0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8017 0.3187 -3.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1405 3.7503 -3.6675 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 2 0 9 10 1 0 10 11 2 0 10 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 2 0 19 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 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 35 36 1 0 36 37 1 0 22 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 40 43 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 47 1 0 2 48 1 0 3 49 1 0 3 50 1 0 4 51 1 0 4 52 1 0 5 53 1 0 5 54 1 0 6 55 1 0 7 56 1 0 8 57 1 0 9 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 17 69 1 0 17 70 1 0 18 71 1 0 18 72 1 0 22 73 1 1 23 74 1 0 23 75 1 0 27 76 1 0 27 77 1 0 28 78 1 0 28 79 1 0 29 80 1 0 29 81 1 0 30 82 1 0 30 83 1 0 31 84 1 0 31 85 1 0 32 86 1 0 32 87 1 0 33 88 1 0 33 89 1 0 34 90 1 0 34 91 1 0 35 92 1 0 35 93 1 0 36 94 1 0 36 95 1 0 37 96 1 0 37 97 1 0 37 98 1 0 38 99 1 0 38100 1 0 42101 1 0 43102 1 0 M END