HMDB0124681 RDKit 3D CL(10:0/10:0/i-12:0/a-21:0) 201200 0 0 0 0 0 0 0 0999 V2000 10.1252 4.8241 2.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6729 4.5232 1.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8375 5.0569 3.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3769 4.8169 2.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0297 3.3583 2.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5485 3.1882 2.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1241 1.7437 2.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6437 1.6767 2.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0915 0.2881 2.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6272 0.2910 1.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1075 0.1879 2.9659 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0253 0.3994 0.7087 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3823 0.4004 0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8768 0.5845 -0.7802 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3523 0.8414 -0.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7066 1.2635 -2.1718 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3639 1.6160 -2.2188 P 0 0 0 0 0 5 0 0 0 0 0 0 -6.0389 0.9635 -3.3993 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0854 1.0109 -0.8127 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6050 3.3155 -2.2698 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0305 3.7226 -1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3011 5.1669 -0.8356 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2894 5.7113 -1.6429 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0982 6.0450 -0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4687 6.4367 -1.8204 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0671 7.3213 -1.2569 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.6087 8.2513 -2.3320 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5049 8.2223 0.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9705 6.1603 -0.8063 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6292 6.3835 -0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 5.0482 -0.5691 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4468 4.9727 -1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9807 3.6984 -1.0404 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 3.2611 -1.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0987 4.1278 -1.6119 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5685 1.8036 -1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 1.4972 -1.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1903 -0.0173 -1.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6378 -0.4233 -1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7399 -1.9353 -1.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1173 -2.4768 -1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7408 -2.1093 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1232 -2.6347 0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1394 -2.1225 -0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5136 -2.7494 -0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3590 -0.6313 -0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2247 4.7531 0.7516 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3146 4.0141 1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1130 3.6218 0.3434 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 3.6974 2.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9617 3.3267 2.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1295 2.8938 4.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5606 2.5833 4.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6762 2.0569 6.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9056 0.7344 6.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5102 -0.2859 5.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7495 -1.5732 5.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3681 -2.6400 4.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4395 -2.2048 3.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0932 -3.2870 2.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1361 -2.6940 0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7947 -3.6171 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7923 -2.8641 -1.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4499 -3.6531 -2.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4294 -2.8340 -3.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0658 -2.4559 -4.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2162 -3.6555 -4.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2161 -1.6524 -5.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8412 -1.2545 -6.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4820 -0.4523 -1.6151 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7410 -0.3722 -2.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3749 0.7433 -3.1579 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4271 -1.6517 -3.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7381 -2.8368 -2.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3873 -4.1495 -3.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7050 -5.2738 -2.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4037 -6.6361 -3.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0248 -6.7734 -3.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4199 -8.1060 -3.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7297 -8.5634 -5.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7400 -8.8176 -5.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3453 5.8827 2.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7713 4.5339 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4979 4.1633 3.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4136 4.9804 1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6101 3.3913 1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9945 6.1721 3.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2198 4.7001 4.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8632 5.1989 3.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0018 5.4066 2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6235 2.9572 1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3843 2.8684 3.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1658 3.8332 1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0686 3.5722 3.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3297 1.2633 3.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6960 1.1613 1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1835 2.1113 3.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2549 2.3275 1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5672 -0.1933 1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3118 -0.3509 3.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7411 -0.6266 0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8680 1.0926 1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4061 1.5181 -1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9387 -0.1230 -0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7573 1.5119 -0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0285 0.7996 -0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3390 3.2940 -0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0016 3.1712 -0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7984 5.2033 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8435 6.3967 -1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3567 5.6078 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4470 6.9848 -0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9626 8.0047 0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2927 6.7280 -1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3092 7.1114 -0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6297 4.3368 -1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0852 5.6050 -0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5349 5.4800 -2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9836 1.2653 -0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1719 1.4226 -2.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5442 1.8332 -2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4935 1.9022 -0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6872 -0.4654 -0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7545 -0.4880 -2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1271 0.0231 -2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -0.0038 -0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0978 -2.4138 -0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3230 -2.2382 -2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7540 -2.2444 -2.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0260 -3.5977 -1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1023 -2.6249 0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7357 -1.0308 0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1290 -3.7665 0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4838 -2.3889 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8872 -2.3417 -1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1200 -2.5586 -1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4294 -3.8268 -0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0191 -2.1916 0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3674 -0.3886 0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3896 -0.4132 -0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6941 -0.0019 -1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2570 4.6348 3.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 2.9420 3.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4080 2.6225 2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5643 4.2776 2.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7933 3.7282 5.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4339 2.0441 4.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0632 1.9873 3.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0918 3.5841 4.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1584 2.7730 6.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7067 1.9243 6.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0967 0.3719 7.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8446 0.9055 6.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5295 0.0853 4.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5553 -0.4806 5.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7118 -1.3691 4.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6316 -1.9165 6.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6454 -3.5089 4.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3110 -3.0235 4.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9725 -1.2604 2.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3938 -2.1075 2.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4281 -4.1604 2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1266 -3.4617 2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0869 -2.5361 0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6384 -1.7315 0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8582 -3.7816 0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3221 -4.5957 -0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7277 -2.6629 -1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3186 -1.9134 -1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0250 -4.6509 -2.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5390 -3.8056 -2.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9622 -3.3379 -4.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0013 -1.8748 -3.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6176 -1.7639 -3.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2116 -3.8765 -5.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5891 -4.5969 -4.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1758 -3.4172 -4.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6737 -2.3506 -6.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8638 -0.7775 -5.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1326 -1.1621 -5.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4185 -1.9955 -6.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9100 -0.2889 -6.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6555 -1.6887 -3.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9966 -1.6848 -4.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1373 -2.8241 -1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7969 -2.9268 -2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9723 -4.2737 -4.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6932 -4.1549 -3.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7821 -5.2717 -2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1354 -5.1805 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 -6.6457 -3.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 -7.3797 -2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6556 -6.4612 -2.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2287 -5.9774 -4.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1735 -8.8756 -3.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5429 -8.1665 -4.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2241 -9.5041 -5.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9385 -7.8203 -5.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9617 -9.8555 -5.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1054 -8.9501 -3.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -8.1270 -5.6218 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 2 0 10 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 2 0 17 19 1 0 17 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 26 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 2 0 34 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 44 46 1 0 31 47 1 0 47 48 1 0 48 49 2 0 48 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 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 68 69 1 0 14 70 1 0 70 71 1 0 71 72 2 0 71 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 1 82 1 0 1 83 1 0 1 84 1 0 2 85 1 0 2 86 1 0 3 87 1 0 3 88 1 0 4 89 1 0 4 90 1 0 5 91 1 0 5 92 1 0 6 93 1 0 6 94 1 0 7 95 1 0 7 96 1 0 8 97 1 0 8 98 1 0 9 99 1 0 9100 1 0 13101 1 0 13102 1 0 14103 1 6 15104 1 0 15105 1 0 19106 1 0 21107 1 0 21108 1 0 22109 1 1 23110 1 0 24111 1 0 24112 1 0 28113 1 0 30114 1 0 30115 1 0 31116 1 6 32117 1 0 32118 1 0 36119 1 0 36120 1 0 37121 1 0 37122 1 0 38123 1 0 38124 1 0 39125 1 0 39126 1 0 40127 1 0 40128 1 0 41129 1 0 41130 1 0 42131 1 0 42132 1 0 43133 1 0 43134 1 0 44135 1 0 45136 1 0 45137 1 0 45138 1 0 46139 1 0 46140 1 0 46141 1 0 50142 1 0 50143 1 0 51144 1 0 51145 1 0 52146 1 0 52147 1 0 53148 1 0 53149 1 0 54150 1 0 54151 1 0 55152 1 0 55153 1 0 56154 1 0 56155 1 0 57156 1 0 57157 1 0 58158 1 0 58159 1 0 59160 1 0 59161 1 0 60162 1 0 60163 1 0 61164 1 0 61165 1 0 62166 1 0 62167 1 0 63168 1 0 63169 1 0 64170 1 0 64171 1 0 65172 1 0 65173 1 0 66174 1 0 67175 1 0 67176 1 0 67177 1 0 68178 1 0 68179 1 0 69180 1 0 69181 1 0 69182 1 0 73183 1 0 73184 1 0 74185 1 0 74186 1 0 75187 1 0 75188 1 0 76189 1 0 76190 1 0 77191 1 0 77192 1 0 78193 1 0 78194 1 0 79195 1 0 79196 1 0 80197 1 0 80198 1 0 81199 1 0 81200 1 0 81201 1 0 M END