HMDB0063595 RDKit 3D TG(i-19:0/a-25:0/i-15:0) 188187 0 0 0 0 0 0 0 0999 V2000 2.8228 0.3168 3.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9154 1.2383 1.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1124 2.1478 1.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3224 1.2265 2.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2935 3.0925 0.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1490 4.0304 0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8740 4.9482 1.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0969 5.7285 2.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9592 6.7465 3.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4952 6.4746 4.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0779 6.0911 4.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8493 5.8822 6.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4381 5.5816 6.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0612 4.3349 5.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5152 4.0847 6.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1028 2.8758 5.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4214 1.5708 6.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1862 0.4453 5.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6640 -0.9159 5.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5329 -1.9095 5.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1321 -3.3361 5.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9930 -4.3040 4.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8902 -4.1101 2.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7709 -5.0971 2.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8079 -5.1644 0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6915 -5.9552 0.3885 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0267 -4.5096 -0.0822 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2739 -4.8011 -1.4651 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0943 -3.7499 -2.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7351 -2.5185 -2.3511 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3442 -1.6170 -3.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5265 -2.0523 -4.2360 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8067 -0.2370 -3.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0856 0.4469 -4.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3782 -0.0255 -6.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4702 0.6452 -7.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0854 0.1958 -7.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1743 0.0942 -5.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2297 -0.3827 -6.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0418 -0.6358 -5.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4217 -1.1103 -5.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1444 -1.4584 -4.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2971 -0.3251 -3.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0074 -0.5875 -1.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4383 -0.8762 -1.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9750 -1.9967 -2.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4743 -2.1499 -2.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9937 -3.3051 -3.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2470 -4.5771 -2.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6986 -2.9551 -4.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9455 -5.6866 -1.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9472 -4.6656 -1.5831 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3934 -4.9118 -1.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6632 -6.1451 -1.9840 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4765 -3.9407 -1.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1858 -2.5105 -1.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 -2.0881 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2381 -0.5734 -0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4163 -0.1235 0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7855 -0.5927 1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8439 -0.1702 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1641 -0.6815 0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3451 -0.3471 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5961 -0.9255 0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7516 -0.5989 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0685 -1.1114 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1592 -0.7670 -0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0870 -2.5813 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4485 0.7078 3.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1157 -0.7333 2.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7902 0.2772 3.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9972 0.6442 0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0052 1.8533 1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9449 2.7016 2.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0197 0.2074 2.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9994 1.6039 2.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8081 1.2232 1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2480 3.6695 0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3783 2.4620 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3264 4.6235 -0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2281 3.4240 0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6879 4.2565 2.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0472 5.6115 1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9516 5.0219 2.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5143 6.2305 1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2230 7.5294 2.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9313 7.3708 3.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1181 5.6391 5.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7867 7.3554 5.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6294 5.3138 4.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4576 7.0258 4.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2738 6.7485 6.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5028 5.0230 6.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4097 5.4555 7.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2127 6.4715 6.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0389 4.4431 4.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 3.4914 6.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5553 4.0121 7.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0748 5.0003 6.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1656 2.7599 6.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1005 2.9479 4.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4807 1.4689 7.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3774 1.5789 5.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2129 0.7117 4.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2366 0.4827 5.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7766 -1.1422 6.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6139 -1.0317 5.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3617 -1.6852 3.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5808 -1.7733 5.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0494 -3.5003 4.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1670 -3.4947 6.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5885 -5.3239 4.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0360 -4.3189 4.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0901 -3.0658 2.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8350 -4.3294 2.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5572 -6.1387 2.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8231 -4.9200 2.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1118 -5.4637 -1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0068 -3.5740 -2.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4530 -4.1780 -3.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7507 0.3636 -2.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8843 -0.2477 -3.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0318 0.4840 -4.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4991 1.5325 -4.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4423 0.2612 -6.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2597 -1.1216 -6.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9203 0.5542 -8.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4631 1.7597 -6.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0010 -0.7790 -7.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5566 0.9167 -7.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4204 -0.7608 -5.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0241 1.0383 -5.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7061 0.4273 -7.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1357 -1.2582 -7.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5065 -1.4373 -4.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0763 0.2588 -4.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0172 -0.2550 -5.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4691 -1.9379 -6.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9868 -2.1155 -4.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3762 -2.1627 -3.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2572 0.0538 -2.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7244 0.5948 -3.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4975 -1.4661 -1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8086 0.2602 -1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0111 0.0726 -2.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7299 -1.0515 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4368 -2.9279 -2.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9535 -1.6841 -3.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9399 -1.2177 -2.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6006 -2.3005 -1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0575 -3.4853 -3.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3666 -4.6375 -3.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8657 -4.5631 -1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8968 -5.4414 -3.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4717 -3.3866 -5.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7259 -3.3715 -5.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6997 -1.8589 -4.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 -6.3636 -0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0501 -6.0691 -2.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0814 -4.2639 -0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1933 -4.1909 -2.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1676 -1.9599 -1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7238 -2.0884 -2.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5594 -2.5400 -0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0043 -2.3326 0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1759 -0.0417 -0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5023 -0.4007 -1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 1.0015 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2416 -0.5251 1.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0874 -0.1223 2.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8427 -1.6918 1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6160 -0.6245 -0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8793 0.9429 0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0861 -1.7899 0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3103 -0.3336 1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2620 -0.7513 -1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4835 0.7578 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4030 -1.9969 0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7759 -0.4513 1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5516 -0.9069 -1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8184 0.5117 -0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2802 -0.5770 1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1271 -1.2444 -0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2860 0.3255 -0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9113 -1.1884 -1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1329 -2.8905 0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5089 -2.8796 1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7572 -3.1384 -0.5081 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 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 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 48 49 1 0 48 50 1 0 28 51 1 0 51 52 1 0 52 53 1 0 53 54 2 0 53 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 66 68 1 0 1 69 1 0 1 70 1 0 1 71 1 0 2 72 1 0 2 73 1 0 3 74 1 0 4 75 1 0 4 76 1 0 4 77 1 0 5 78 1 0 5 79 1 0 6 80 1 0 6 81 1 0 7 82 1 0 7 83 1 0 8 84 1 0 8 85 1 0 9 86 1 0 9 87 1 0 10 88 1 0 10 89 1 0 11 90 1 0 11 91 1 0 12 92 1 0 12 93 1 0 13 94 1 0 13 95 1 0 14 96 1 0 14 97 1 0 15 98 1 0 15 99 1 0 16100 1 0 16101 1 0 17102 1 0 17103 1 0 18104 1 0 18105 1 0 19106 1 0 19107 1 0 20108 1 0 20109 1 0 21110 1 0 21111 1 0 22112 1 0 22113 1 0 23114 1 0 23115 1 0 24116 1 0 24117 1 0 28118 1 1 29119 1 0 29120 1 0 33121 1 0 33122 1 0 34123 1 0 34124 1 0 35125 1 0 35126 1 0 36127 1 0 36128 1 0 37129 1 0 37130 1 0 38131 1 0 38132 1 0 39133 1 0 39134 1 0 40135 1 0 40136 1 0 41137 1 0 41138 1 0 42139 1 0 42140 1 0 43141 1 0 43142 1 0 44143 1 0 44144 1 0 45145 1 0 45146 1 0 46147 1 0 46148 1 0 47149 1 0 47150 1 0 48151 1 0 49152 1 0 49153 1 0 49154 1 0 50155 1 0 50156 1 0 50157 1 0 51158 1 0 51159 1 0 55160 1 0 55161 1 0 56162 1 0 56163 1 0 57164 1 0 57165 1 0 58166 1 0 58167 1 0 59168 1 0 59169 1 0 60170 1 0 60171 1 0 61172 1 0 61173 1 0 62174 1 0 62175 1 0 63176 1 0 63177 1 0 64178 1 0 64179 1 0 65180 1 0 65181 1 0 66182 1 0 67183 1 0 67184 1 0 67185 1 0 68186 1 0 68187 1 0 68188 1 0 M END