HMDB0095192 RDKit 3D TG(i-12:0/i-13:0/a-21:0)[rac] 149148 0 0 0 0 0 0 0 0999 V2000 -6.2886 0.6660 -5.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1326 -0.2766 -5.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0414 0.0205 -4.9769 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5958 -0.0964 -3.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8189 -0.8330 -5.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7838 -0.4891 -4.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5014 -1.2445 -4.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1900 -1.0382 -5.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5014 -1.7702 -5.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5068 -1.2996 -4.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7845 -2.0649 -4.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8846 -1.7159 -3.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3749 -0.2939 -4.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5193 -0.1901 -3.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1786 1.1326 -2.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3889 2.3149 -2.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8095 2.3052 -1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8979 2.1806 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3162 2.2152 1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2978 1.1333 1.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7637 1.1563 2.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2226 1.9926 3.6438 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7769 0.2954 3.2791 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2765 0.3096 4.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1867 -0.7279 4.7893 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8383 -2.0762 4.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3110 -2.3961 3.3806 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5776 -2.5558 2.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3502 -2.4083 2.3178 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1568 -2.8812 0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0907 -2.8117 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 -1.4520 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.3868 -0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9278 1.0003 -0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8778 1.1564 -1.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3197 2.5463 -1.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3424 3.0165 -0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8821 4.4247 -0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 5.4051 -1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5734 4.8586 0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0858 -0.4928 3.9718 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1902 -0.3353 4.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2781 -0.4346 5.7545 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3767 -0.0730 3.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8739 -1.2513 2.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2296 -2.4289 3.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3640 -2.0867 4.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5905 -3.3233 5.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6491 -3.2788 6.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5599 -2.3648 7.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6464 -0.9141 7.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9391 -0.2600 7.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4619 -0.2691 5.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5201 0.4989 5.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8211 0.4314 5.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8164 0.6769 -6.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9682 1.7082 -5.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0584 0.3602 -5.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7746 -0.2559 -7.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5314 -1.3024 -5.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7672 1.0935 -5.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6583 -1.1232 -3.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6498 0.3100 -3.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0808 0.5740 -2.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1086 -1.8921 -5.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4162 -0.5210 -6.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2218 -0.7491 -3.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6457 0.6121 -4.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7739 -2.3333 -4.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1312 -1.0088 -3.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5023 -1.4854 -6.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2637 0.0243 -5.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9545 -1.5444 -6.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3130 -2.8621 -5.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7200 -0.2394 -4.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -1.4355 -3.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1268 -2.0145 -5.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5232 -3.1460 -4.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7786 -2.3662 -4.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6614 -1.9223 -2.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6090 0.4170 -3.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8053 -0.0670 -5.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1370 -0.4864 -2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3022 -0.9535 -3.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5750 1.3333 -4.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1065 1.0347 -2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5076 2.3866 -3.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9834 3.2275 -2.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1471 1.4447 -1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2790 3.2450 -1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5941 3.0448 -0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4701 1.2166 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7880 3.1870 1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1032 2.1043 2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4179 1.4408 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5911 0.1353 1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8759 1.3106 4.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1187 0.0271 5.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8392 -0.7129 5.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2055 -2.8913 5.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7398 -2.0472 5.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0422 -2.3152 0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4794 -3.9588 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4318 -3.2103 -1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2737 -3.5038 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7745 -1.5257 -1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8575 -1.1322 0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8859 -0.6074 -1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3789 -0.4955 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7831 1.6946 -0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5037 1.3362 0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3232 0.9413 -2.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0496 0.4431 -1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1118 3.2692 -2.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4248 2.5538 -2.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3569 2.9952 0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1694 2.3188 -0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6753 4.4382 -1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3066 5.6075 -2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2021 5.0078 -0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0836 6.3840 -0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9086 4.8925 1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4499 4.2004 0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9410 5.9048 0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1464 0.7274 2.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2238 0.3445 4.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1997 -1.5963 2.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8351 -0.9887 2.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3169 -2.7143 4.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5941 -3.2904 3.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0313 -1.2056 5.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2855 -1.8678 4.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7596 -4.1662 4.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 -3.6525 5.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6207 -4.3611 6.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6825 -3.3241 6.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3107 -2.8076 8.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5794 -2.6573 8.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7779 -0.3896 7.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4563 -0.6457 8.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7321 -0.7545 8.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9516 0.8192 7.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6073 -1.2629 5.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5748 0.1115 4.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8736 1.5633 5.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5040 0.5307 5.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2846 0.5388 6.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7099 1.4260 5.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5313 -0.1341 5.2310 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 1 0 16 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 2 0 28 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 38 40 1 0 25 41 1 0 41 42 1 0 42 43 2 0 42 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 53 55 1 0 1 56 1 0 1 57 1 0 1 58 1 0 2 59 1 0 2 60 1 0 3 61 1 0 4 62 1 0 4 63 1 0 4 64 1 0 5 65 1 0 5 66 1 0 6 67 1 0 6 68 1 0 7 69 1 0 7 70 1 0 8 71 1 0 8 72 1 0 9 73 1 0 9 74 1 0 10 75 1 0 10 76 1 0 11 77 1 0 11 78 1 0 12 79 1 0 12 80 1 0 13 81 1 0 13 82 1 0 14 83 1 0 14 84 1 0 15 85 1 0 15 86 1 0 16 87 1 0 16 88 1 0 17 89 1 0 17 90 1 0 18 91 1 0 18 92 1 0 19 93 1 0 19 94 1 0 20 95 1 0 20 96 1 0 24 97 1 0 24 98 1 0 25 99 1 1 26100 1 0 26101 1 0 30102 1 0 30103 1 0 31104 1 0 31105 1 0 32106 1 0 32107 1 0 33108 1 0 33109 1 0 34110 1 0 34111 1 0 35112 1 0 35113 1 0 36114 1 0 36115 1 0 37116 1 0 37117 1 0 38118 1 0 39119 1 0 39120 1 0 39121 1 0 40122 1 0 40123 1 0 40124 1 0 44125 1 0 44126 1 0 45127 1 0 45128 1 0 46129 1 0 46130 1 0 47131 1 0 47132 1 0 48133 1 0 48134 1 0 49135 1 0 49136 1 0 50137 1 0 50138 1 0 51139 1 0 51140 1 0 52141 1 0 52142 1 0 53143 1 0 54144 1 0 54145 1 0 54146 1 0 55147 1 0 55148 1 0 55149 1 0 M END