HMDB0061616 RDKit 3D PS(MonoMe(13,5)/DiMe(11,5)) 153154 0 0 0 0 0 0 0 0999 V2000 -17.1599 6.5565 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8046 6.1664 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0068 5.0486 -1.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6893 4.6464 -1.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6893 4.1341 -0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0513 2.8816 -0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0942 2.0288 -0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9692 0.9971 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8714 -0.1535 0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8269 1.3175 1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3223 0.4543 2.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6614 -0.7353 1.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5205 -0.1621 0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8075 -1.2645 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2228 -2.3075 0.9943 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5228 -3.4003 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3777 -2.8841 -0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3023 -2.2726 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1830 -1.7460 -0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0810 -1.1401 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4902 -2.1944 1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3648 -1.7289 2.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2126 -1.2192 1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1654 -0.9803 1.9239 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1754 -0.9827 -0.0809 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0884 -0.5011 -0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0985 -1.3893 -0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2404 -2.7306 -1.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9089 -3.4914 -1.3771 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6932 -4.9892 -2.1152 P 0 0 0 0 0 5 0 0 0 0 0 0 0.5515 -4.7922 -3.6028 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7596 -5.6546 -1.5448 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0124 -6.0075 -1.7803 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8886 -6.4589 -0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0649 -7.3419 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1144 -8.4719 -1.0332 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9364 -7.8234 1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8502 -7.0358 2.2153 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9129 -9.1959 1.5095 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2251 -0.9097 -1.5089 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5029 -1.0235 -0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5822 -1.5985 0.1387 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7284 -0.5253 -1.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9047 -1.1171 -0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2445 -0.6593 -1.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3476 -1.3901 -0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7258 -0.9534 -1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7905 -1.7798 -0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7232 -1.7761 0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8131 -0.5442 1.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9973 0.3149 1.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4070 0.9674 0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6443 1.8206 0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8716 1.5946 0.3974 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6650 2.6020 0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1256 2.6912 0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5589 3.5063 -0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1186 4.9279 -0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6952 5.6355 -1.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2293 7.0750 -1.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8782 3.5433 1.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2142 4.8357 2.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5777 3.0251 1.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3735 3.7251 1.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3040 2.4234 0.7399 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.9566 6.1627 -0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.2073 7.6672 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.2813 6.1554 1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3478 7.0418 -0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1786 5.7874 0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5744 4.2284 -0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6197 5.4333 -2.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8643 3.8734 -2.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2320 5.5421 -2.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7419 3.9135 -1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4610 4.9363 -0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8858 2.0602 -1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7647 -0.8340 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6095 -0.6473 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9398 0.1387 0.7554 H 0 0 0 0 0 0 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