HMDB0068296 RDKit 3D TG(i-22:0/15:0/a-15:0)[rac] 167166 0 0 0 0 0 0 0 0999 V2000 -2.7718 1.4857 8.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5904 0.7075 7.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7056 1.4448 6.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 1.6647 7.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5325 2.4100 6.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9028 2.6945 6.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7592 1.5777 7.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1391 0.5231 6.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1155 -0.4013 5.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8065 -1.3745 4.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8524 -2.3708 4.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7013 -1.8028 3.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1262 -0.9147 2.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0456 -0.3750 1.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8277 -1.4439 0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4872 -2.6448 0.7773 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0382 -1.1002 0.3447 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9280 -1.9413 -0.3562 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0899 -2.3346 0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6109 -3.1082 1.6105 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1264 -4.4218 1.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1789 -4.8037 0.2118 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6301 -5.2521 2.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2774 -5.7266 2.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5455 -6.5495 1.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0448 -5.9075 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5914 -6.9940 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 -6.6736 -1.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4654 -5.8898 -1.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5907 -4.4832 -1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7166 -3.5505 -2.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9204 -2.1158 -1.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3561 -1.6559 -1.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5226 -0.2188 -1.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7432 0.7492 -2.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9601 2.1863 -1.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2253 3.1869 -2.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4833 4.5708 -2.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8254 5.6622 -2.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2425 5.8475 -4.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6334 6.2640 -4.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7603 6.3851 -6.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7297 5.3579 -4.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5357 -1.3640 -1.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6288 -0.9272 -2.5199 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7043 -1.6615 -3.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6159 -2.8750 -3.0532 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8609 -0.8693 -4.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5764 -0.6721 -5.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9104 -0.0355 -5.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7136 0.3129 -6.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9747 1.3699 -7.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7549 2.6022 -6.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0400 3.1913 -5.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8228 4.3880 -4.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0650 3.9628 -3.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8653 5.1602 -2.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1280 4.7669 -1.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9115 5.9691 -0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9050 3.6918 -0.8567 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2623 4.2123 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8534 1.5086 9.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1946 1.0373 9.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4182 2.5230 8.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6116 0.6192 7.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1722 -0.2838 7.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1830 2.4253 6.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 0.8360 5.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4701 2.2989 8.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0834 0.6708 7.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0299 3.4790 6.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5311 2.0232 5.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8696 3.4901 7.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4262 3.2497 5.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7152 2.0489 7.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3263 1.1109 8.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0016 -0.1139 6.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6668 0.9752 5.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7362 -1.0119 6.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2407 -0.0013 5.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3414 -0.7768 3.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5715 -1.9243 5.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4200 -2.9417 5.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4310 -3.0842 3.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1061 -2.6192 3.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0703 -1.2292 4.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7716 -0.0769 2.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8149 -1.5003 1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6699 0.2535 2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 0.3550 0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4119 -2.8850 -0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7364 -2.9858 -0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7150 -1.4903 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0160 -4.7672 3.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3071 -6.2099 2.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5803 -4.8758 3.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2950 -6.3393 3.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2368 -7.4017 1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2920 -7.1333 2.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7976 -5.4317 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7467 -5.1720 0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3884 -7.4730 0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2211 -7.7797 -0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4151 -7.6558 -2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4821 -6.1217 -2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9472 -5.9979 -2.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2853 -6.4568 -1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6711 -4.1569 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4572 -4.2226 -0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9024 -3.6657 -3.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6790 -3.8924 -1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6141 -1.9354 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2853 -1.4554 -2.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9631 -2.2533 -1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7732 -1.8141 -2.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5997 0.0790 -1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2801 -0.1569 -0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0447 0.6610 -3.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6673 0.5261 -2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0657 2.4052 -1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6389 2.2662 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4389 3.1296 -3.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1337 2.9896 -2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5419 4.7839 -1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0038 4.5979 -1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0373 6.6195 -2.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6991 5.5193 -2.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5755 6.6140 -4.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0938 4.8559 -4.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 7.3242 -4.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7889 5.3767 -6.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6116 7.0248 -6.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8287 6.8890 -6.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5645 5.4137 -4.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2145 5.7497 -3.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4321 4.3148 -4.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1568 -2.2074 -2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2572 -0.5341 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6119 0.0986 -3.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0970 -1.3747 -4.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9399 0.0559 -6.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6207 -1.5933 -6.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7292 0.8237 -4.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5136 -0.8303 -4.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7303 0.6427 -6.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7395 -0.5958 -7.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0055 0.9690 -7.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5777 1.6020 -8.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3068 3.3518 -7.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0023 2.4061 -5.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5946 3.5838 -6.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7237 2.4761 -5.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2741 5.1680 -5.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8150 4.7464 -4.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7022 3.1958 -3.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0861 3.5263 -3.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8241 5.6890 -2.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2339 5.9309 -3.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1498 4.3306 -1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7928 6.8599 -1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9090 5.8080 -0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6574 6.1040 0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3231 3.4304 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9044 2.7827 -1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3482 5.3050 -0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4139 4.0730 0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0713 3.6732 -1.0314 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 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 33 34 1 0 34 35 1 0 35 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 41 43 1 0 18 44 1 0 44 45 1 0 45 46 1 0 46 47 2 0 46 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 58 60 1 0 60 61 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 6 74 1 0 7 75 1 0 7 76 1 0 8 77 1 0 8 78 1 0 9 79 1 0 9 80 1 0 10 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 12 85 1 0 12 86 1 0 13 87 1 0 13 88 1 0 14 89 1 0 14 90 1 0 18 91 1 6 19 92 1 0 19 93 1 0 23 94 1 0 23 95 1 0 24 96 1 0 24 97 1 0 25 98 1 0 25 99 1 0 26100 1 0 26101 1 0 27102 1 0 27103 1 0 28104 1 0 28105 1 0 29106 1 0 29107 1 0 30108 1 0 30109 1 0 31110 1 0 31111 1 0 32112 1 0 32113 1 0 33114 1 0 33115 1 0 34116 1 0 34117 1 0 35118 1 0 35119 1 0 36120 1 0 36121 1 0 37122 1 0 37123 1 0 38124 1 0 38125 1 0 39126 1 0 39127 1 0 40128 1 0 40129 1 0 41130 1 0 42131 1 0 42132 1 0 42133 1 0 43134 1 0 43135 1 0 43136 1 0 44137 1 0 44138 1 0 48139 1 0 48140 1 0 49141 1 0 49142 1 0 50143 1 0 50144 1 0 51145 1 0 51146 1 0 52147 1 0 52148 1 0 53149 1 0 53150 1 0 54151 1 0 54152 1 0 55153 1 0 55154 1 0 56155 1 0 56156 1 0 57157 1 0 57158 1 0 58159 1 0 59160 1 0 59161 1 0 59162 1 0 60163 1 0 60164 1 0 61165 1 0 61166 1 0 61167 1 0 M END