HMDB0095362 RDKit 3D TG(i-12:0/a-15:0/i-13:0)[rac] 131130 0 0 0 0 0 0 0 0999 V2000 1.7899 4.8290 -2.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1873 6.2010 -2.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5654 6.7438 -1.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6811 6.8490 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0887 8.1118 -1.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8961 8.4479 -2.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2698 7.9186 -2.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4486 6.4511 -2.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9610 6.1020 -2.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1073 4.6326 -2.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4922 3.7980 -1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7482 2.3335 -1.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1534 1.4176 -0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7104 1.6012 0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0720 0.7071 1.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0235 1.0436 2.1931 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5911 -0.5459 1.8430 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9712 -1.3761 2.7865 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3782 -2.6464 2.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3879 -2.3306 1.2286 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6445 -3.2301 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8623 -4.4624 0.7361 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3915 -2.8183 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0947 -4.0047 -1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 -3.5961 -2.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5832 -2.7909 -3.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5581 -3.6147 -4.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1003 -4.8248 -4.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0464 -4.7579 -5.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5663 -4.3244 -7.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0268 -3.0427 -7.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8112 -1.8082 -7.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4512 -1.2717 -6.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9032 -0.6784 -8.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9021 -1.8043 3.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1637 -2.6146 4.8128 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1097 -2.0315 5.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8400 -0.8130 5.3495 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2943 -2.8551 6.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0104 -2.1689 6.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8635 -1.9296 5.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1528 -1.2698 5.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2350 -1.8248 6.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8845 -3.0913 6.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1918 -4.3811 6.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7852 -4.7969 7.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0180 -4.9322 8.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5286 -5.3481 10.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9121 -6.0233 8.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1442 4.0063 -2.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0676 4.6429 -1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7222 4.7756 -2.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3647 6.0924 -3.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9314 6.8966 -2.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1248 6.0314 -0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6234 6.5472 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4840 6.1770 0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7523 7.8708 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9620 8.8383 -1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3632 8.4485 -0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4097 8.2189 -3.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9127 9.5913 -2.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7376 8.1882 -1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9302 8.4735 -3.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9952 6.1124 -3.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9758 5.8930 -1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3096 6.4442 -1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4291 6.6949 -3.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2092 4.4048 -2.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5961 4.3137 -3.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3902 3.9923 -1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8918 4.0717 -0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8317 2.1822 -1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2905 2.0805 -2.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0454 1.4968 -0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3640 0.3808 -1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5794 2.6624 0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8283 1.4549 0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0956 -0.8245 3.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1667 -3.2733 1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9089 -3.2305 3.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0637 -2.1846 -1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1200 -2.1787 0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6466 -4.5165 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3749 -4.7528 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 -2.9309 -1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6599 -4.4668 -2.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4601 -2.5142 -3.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1144 -1.8877 -2.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0216 -2.9808 -4.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2050 -3.9478 -3.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 -5.4622 -3.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1886 -5.4704 -4.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4239 -5.8298 -5.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0023 -4.2415 -5.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7628 -5.1264 -7.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3711 -4.6459 -7.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0225 -2.8184 -6.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6920 -3.1777 -8.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6162 -1.8685 -8.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3283 -1.8472 -5.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9238 -0.2801 -6.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7483 -0.9607 -5.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4868 0.2370 -8.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 -1.0179 -8.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1227 -0.5059 -7.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2229 -0.9139 4.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7365 -2.3813 3.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8911 -3.2154 7.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9612 -3.7719 5.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4018 -2.7385 7.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3331 -1.1690 7.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9938 -2.8348 5.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2754 -1.2210 5.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9989 -0.1915 6.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5668 -1.0246 4.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0648 -1.0311 6.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9129 -1.7900 7.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9009 -3.1876 6.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 -2.9756 5.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3472 -4.5089 5.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9478 -5.1722 6.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0310 -4.1501 8.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3487 -5.8132 7.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6146 -4.0046 8.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4266 -5.5289 10.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9984 -6.2873 10.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6976 -4.5141 10.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6584 -6.2430 8.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5103 -5.6597 7.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3187 -6.9457 7.9197 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 3 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 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 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 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 18 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 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 47 49 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 4 56 1 0 4 57 1 0 4 58 1 0 5 59 1 0 5 60 1 0 6 61 1 0 6 62 1 0 7 63 1 0 7 64 1 0 8 65 1 0 8 66 1 0 9 67 1 0 9 68 1 0 10 69 1 0 10 70 1 0 11 71 1 0 11 72 1 0 12 73 1 0 12 74 1 0 13 75 1 0 13 76 1 0 14 77 1 0 14 78 1 0 18 79 1 1 19 80 1 0 19 81 1 0 23 82 1 0 23 83 1 0 24 84 1 0 24 85 1 0 25 86 1 0 25 87 1 0 26 88 1 0 26 89 1 0 27 90 1 0 27 91 1 0 28 92 1 0 28 93 1 0 29 94 1 0 29 95 1 0 30 96 1 0 30 97 1 0 31 98 1 0 31 99 1 0 32100 1 0 33101 1 0 33102 1 0 33103 1 0 34104 1 0 34105 1 0 34106 1 0 35107 1 0 35108 1 0 39109 1 0 39110 1 0 40111 1 0 40112 1 0 41113 1 0 41114 1 0 42115 1 0 42116 1 0 43117 1 0 43118 1 0 44119 1 0 44120 1 0 45121 1 0 45122 1 0 46123 1 0 46124 1 0 47125 1 0 48126 1 0 48127 1 0 48128 1 0 49129 1 0 49130 1 0 49131 1 0 M END