HMDB0066845 RDKit 3D TG(i-21:0/i-19:0/21:0) 194193 0 0 0 0 0 0 0 0999 V2000 4.5927 -0.2844 4.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9642 -0.2472 3.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8887 1.1832 2.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0504 1.9878 3.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9263 3.4405 3.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2873 4.0996 3.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1883 5.5739 3.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5300 6.2242 3.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4249 5.6866 1.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8782 5.9490 0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7918 5.3450 -0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4334 5.6272 -1.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4985 7.0535 -2.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2094 7.4081 -3.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9036 7.2749 -4.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1797 5.9863 -4.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8881 6.2933 -5.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0136 5.1449 -5.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6219 3.9477 -6.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5095 2.9595 -6.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8064 1.6698 -6.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9510 1.4543 -7.2741 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8864 0.6730 -6.9162 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9631 -0.6052 -7.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0048 -1.4546 -6.6767 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6964 -2.8985 -7.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2253 -3.7996 -6.1504 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 -5.1597 -6.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5009 -5.7000 -7.1604 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6797 -6.0380 -5.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3681 -5.2850 -3.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -5.9342 -2.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4634 -4.9741 -1.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9919 -4.7000 -1.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7581 -3.5939 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2014 -3.9256 1.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1345 -2.7693 1.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2014 -2.0799 2.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0765 -0.9323 3.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0116 0.0010 3.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5890 0.7631 2.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5703 1.7923 2.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1373 2.6004 1.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9660 1.8301 0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1942 1.2362 1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0446 0.5144 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2802 -0.0526 1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1851 -0.7981 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1472 1.0599 1.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6003 -1.2837 -5.3043 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5539 -0.7099 -4.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6464 -0.3914 -4.9492 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2860 -0.5163 -3.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9069 -0.3340 -2.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0584 -1.3831 -2.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3805 -1.3210 -2.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2812 -2.3715 -2.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5659 -2.5820 -2.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2408 -3.2024 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5291 -3.4271 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2806 -4.1828 1.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5941 -4.3428 2.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2993 -5.2150 3.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4722 -5.4506 4.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9788 -4.1783 4.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8945 -3.5932 5.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2935 -2.3299 6.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6317 -1.1990 5.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4084 -0.8756 4.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8691 0.0237 6.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7919 -0.4726 5.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0268 0.6937 5.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3217 -1.1110 4.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5298 -0.8912 2.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9645 -0.7077 3.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9366 1.5577 2.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4238 1.2036 1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0133 1.5717 3.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4635 1.9996 4.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2683 4.0073 4.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4852 3.4878 2.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9658 3.5782 2.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7657 4.0479 4.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6578 5.6835 2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 6.1019 3.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0341 6.0186 3.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4711 7.3317 2.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4428 6.1395 2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5632 4.6019 2.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8481 5.5467 0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8017 7.0510 0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7663 4.2397 -0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8319 5.6476 -0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4865 5.1584 -2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2267 5.0967 -2.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8127 7.6899 -1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5726 7.4009 -2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9538 6.8664 -4.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5713 8.4973 -3.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2017 7.9952 -3.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8596 7.7583 -5.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7016 5.2101 -4.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7344 5.6384 -3.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3534 7.0323 -4.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1274 6.8616 -6.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0918 5.3933 -5.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5811 4.7507 -4.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9828 4.2958 -7.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4119 3.5653 -5.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2335 2.7224 -5.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6369 3.4758 -6.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1881 -0.6391 -8.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0396 -1.0722 -7.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9866 -1.1115 -6.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2179 -3.0593 -8.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6141 -3.0011 -7.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2666 -7.0420 -5.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7618 -6.0391 -5.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8357 -4.2768 -3.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2786 -5.0915 -3.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8707 -6.2136 -2.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2232 -6.8545 -2.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0572 -4.0259 -1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8648 -5.4662 -0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 -4.5621 -2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5600 -5.6300 -0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2318 -2.6751 -0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3468 -3.4206 -0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6073 -4.7929 1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2606 -4.2761 1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 -3.1718 3.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9381 -2.0115 1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9495 -2.7241 2.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5914 -1.6746 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5182 -1.2947 4.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9049 -0.2868 2.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6067 0.7634 4.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7984 -0.5349 3.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7536 1.2534 1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1627 0.0396 1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4010 1.3224 3.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9873 2.4983 3.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7030 3.4740 2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3003 3.0750 1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3615 0.9860 0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2238 2.4872 -0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7842 0.4740 2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6932 2.0599 1.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4349 1.2704 -0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5298 -0.2306 -0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9668 -0.6859 1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6620 -1.4142 -0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8811 -1.4049 0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8647 -0.0745 -0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6969 1.6130 0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6072 1.6902 2.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9244 0.5200 2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8475 -1.2883 -2.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 0.4334 -2.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5015 0.6947 -2.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9547 -0.3901 -1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3448 -2.3857 -2.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3587 -1.2689 -4.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2762 -1.4636 -1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8387 -0.2922 -2.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 -3.3289 -2.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5458 -2.0208 -3.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2974 -3.1797 -2.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0122 -1.5843 -1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6782 -4.1499 -0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6311 -2.4417 -0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1803 -4.0628 -0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9759 -2.4721 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8316 -5.1458 1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5213 -3.6509 2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0388 -3.3901 2.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2865 -4.8574 1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9953 -6.2062 2.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4159 -4.8142 3.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2954 -6.2218 4.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3241 -5.8132 3.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3506 -3.4639 4.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8232 -4.4643 5.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5520 -4.3087 6.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0670 -3.3130 5.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0411 -2.4693 7.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3594 -1.9837 6.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5020 -1.3769 4.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4915 -1.3212 5.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2504 0.2176 4.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5055 -1.2426 3.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9194 0.9351 5.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7548 -0.0634 7.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9427 0.1526 6.9756 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 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 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 25 50 1 0 50 51 1 0 51 52 2 0 51 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 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 68 70 1 0 1 71 1 0 1 72 1 0 1 73 1 0 2 74 1 0 2 75 1 0 3 76 1 0 3 77 1 0 4 78 1 0 4 79 1 0 5 80 1 0 5 81 1 0 6 82 1 0 6 83 1 0 7 84 1 0 7 85 1 0 8 86 1 0 8 87 1 0 9 88 1 0 9 89 1 0 10 90 1 0 10 91 1 0 11 92 1 0 11 93 1 0 12 94 1 0 12 95 1 0 13 96 1 0 13 97 1 0 14 98 1 0 14 99 1 0 15100 1 0 15101 1 0 16102 1 0 16103 1 0 17104 1 0 17105 1 0 18106 1 0 18107 1 0 19108 1 0 19109 1 0 20110 1 0 20111 1 0 24112 1 0 24113 1 0 25114 1 1 26115 1 0 26116 1 0 30117 1 0 30118 1 0 31119 1 0 31120 1 0 32121 1 0 32122 1 0 33123 1 0 33124 1 0 34125 1 0 34126 1 0 35127 1 0 35128 1 0 36129 1 0 36130 1 0 37131 1 0 37132 1 0 38133 1 0 38134 1 0 39135 1 0 39136 1 0 40137 1 0 40138 1 0 41139 1 0 41140 1 0 42141 1 0 42142 1 0 43143 1 0 43144 1 0 44145 1 0 44146 1 0 45147 1 0 45148 1 0 46149 1 0 46150 1 0 47151 1 0 48152 1 0 48153 1 0 48154 1 0 49155 1 0 49156 1 0 49157 1 0 53158 1 0 53159 1 0 54160 1 0 54161 1 0 55162 1 0 55163 1 0 56164 1 0 56165 1 0 57166 1 0 57167 1 0 58168 1 0 58169 1 0 59170 1 0 59171 1 0 60172 1 0 60173 1 0 61174 1 0 61175 1 0 62176 1 0 62177 1 0 63178 1 0 63179 1 0 64180 1 0 64181 1 0 65182 1 0 65183 1 0 66184 1 0 66185 1 0 67186 1 0 67187 1 0 68188 1 0 69189 1 0 69190 1 0 69191 1 0 70192 1 0 70193 1 0 70194 1 0 M END