HMDB0070188 RDKit 3D TG(i-24:0/i-19:0/a-17:0)[rac] 191190 0 0 0 0 0 0 0 0999 V2000 1.1753 0.6389 9.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5767 1.2001 8.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5757 2.7278 8.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0319 3.1683 10.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0340 3.1376 8.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2339 4.6127 8.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6324 5.0058 8.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3481 4.8135 7.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4585 3.4647 6.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3603 3.5138 5.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4760 2.1543 4.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0972 1.6887 4.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0808 0.3685 3.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6049 0.0720 3.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9772 1.1805 2.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5592 1.4825 1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4646 0.4744 0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5202 0.6270 -0.6876 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2322 -0.6426 -0.0053 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0847 -1.5611 -1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7373 -2.2394 -0.9707 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5823 -3.0110 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2886 -3.5203 0.5173 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0556 -4.2410 1.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0016 -4.4221 2.4712 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 -4.8080 2.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3482 -3.7316 1.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0258 -2.5107 2.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9639 -1.3656 2.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5441 -0.1531 3.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4429 1.0450 2.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4378 1.3466 1.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0594 1.5841 0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6767 2.7391 1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0318 4.0951 1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1529 4.2914 -0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6484 5.7309 -0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8343 5.9224 -2.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9554 5.1986 -2.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3212 5.7213 -2.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9670 5.8361 -1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3421 4.6683 -0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3816 3.8013 -1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9267 2.6942 -0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0447 1.6000 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4792 0.7297 -0.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5982 0.0677 -1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4080 1.3057 -1.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 -3.0622 -2.1278 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5363 -2.6751 -3.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8889 -1.6252 -2.7530 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2785 -3.4653 -4.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0509 -2.8829 -4.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1253 -3.0851 -4.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4103 -2.4277 -4.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4674 -2.7878 -3.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 -2.2432 -3.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5035 -2.5279 -5.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6212 -3.9906 -5.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4080 -4.1305 -6.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4976 -5.5430 -7.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1085 -6.0859 -7.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4874 -5.2405 -8.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1198 -5.6982 -9.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1311 -5.6613 -7.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2436 -6.1206 -8.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8080 -5.2709 -9.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1721 -5.8435 -9.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9728 -3.8200 -9.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3088 -0.4783 9.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7529 0.8855 10.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5075 0.8646 8.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1592 0.8467 9.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9891 0.7764 8.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 3.0315 8.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0892 4.2662 10.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9636 2.8967 10.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5442 2.6082 11.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4830 2.8075 9.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5546 2.5297 8.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5157 5.1371 8.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8799 4.9715 9.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3056 4.5636 9.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7174 6.1249 8.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8745 5.5283 6.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3932 5.2765 7.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4019 3.2625 6.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8411 2.7391 7.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9599 4.2145 4.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3616 3.8738 5.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9165 1.3987 5.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1580 2.1776 3.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4346 1.5812 5.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7566 2.4631 3.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6552 0.4626 2.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4568 -0.4716 4.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4440 -0.9368 2.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1298 0.0607 4.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8755 2.0685 3.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8828 0.8553 2.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6653 1.7407 1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1205 2.4757 0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9177 -2.2983 -1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1722 -0.9718 -2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9825 -1.4404 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3160 -3.8562 0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7991 -2.3587 1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4521 -5.6959 1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6649 -5.0601 3.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3289 -4.1833 2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3645 -3.4354 0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 -2.8402 3.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0316 -2.2262 2.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 -1.1044 1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0038 -1.6184 2.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6041 -0.4033 4.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4887 0.1279 3.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4631 0.7852 3.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1134 1.9097 3.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9988 0.6168 0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9719 2.3377 1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5589 0.6651 1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0596 1.5606 -0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7355 2.7195 1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6690 2.6361 2.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7352 4.8662 1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9183 4.2254 1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9280 3.6270 -0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8288 4.2200 -0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1364 6.4596 -0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5356 5.9046 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1600 5.6580 -2.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9116 7.0245 -2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7714 5.2783 -3.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9345 4.0870 -2.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9838 5.1177 -3.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3304 6.7874 -2.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5364 6.6345 -0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0093 6.3566 -1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8083 5.0868 0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4643 4.0689 -0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0041 3.4712 -2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2514 4.4998 -1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7528 2.2264 -0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5136 3.1484 0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6717 0.9061 0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2323 1.9464 0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0056 -0.1464 -0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5430 0.2463 -1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7118 0.5163 -2.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4683 -1.0299 -1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8955 2.1403 -1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7414 1.5785 -2.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5810 0.5234 -1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0302 -4.4996 -3.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1086 -3.4521 -4.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9102 -3.4218 -5.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2328 -1.8303 -5.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3607 -4.1959 -3.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -2.6763 -3.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2704 -1.3183 -4.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6046 -2.7109 -5.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1012 -2.3761 -2.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5241 -3.9105 -3.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4763 -2.7188 -3.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8457 -1.1431 -3.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0258 -1.9828 -5.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5469 -2.1103 -5.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1869 -4.5370 -4.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6308 -4.4777 -5.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4731 -3.8063 -6.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0388 -3.4468 -7.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9287 -6.1667 -6.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1096 -5.6226 -8.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2907 -7.0934 -8.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5128 -6.1728 -6.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4053 -4.1745 -8.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1551 -5.3040 -9.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 -4.9716 -9.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1997 -6.6837 -9.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4569 -6.4308 -7.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1092 -4.6951 -7.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0964 -7.1393 -8.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 -6.1244 -7.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1548 -5.4016 -10.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0518 -6.7984 -10.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7522 -6.0570 -8.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7087 -5.0968 -10.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8195 -3.1947 -9.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 -3.4925 -8.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -3.6259 -8.7082 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 2 0 17 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 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 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 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 46 48 1 0 21 49 1 0 49 50 1 0 50 51 2 0 50 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 67 68 1 0 67 69 1 0 1 70 1 0 1 71 1 0 1 72 1 0 2 73 1 0 2 74 1 0 3 75 1 0 4 76 1 0 4 77 1 0 4 78 1 0 5 79 1 0 5 80 1 0 6 81 1 0 6 82 1 0 7 83 1 0 7 84 1 0 8 85 1 0 8 86 1 0 9 87 1 0 9 88 1 0 10 89 1 0 10 90 1 0 11 91 1 0 11 92 1 0 12 93 1 0 12 94 1 0 13 95 1 0 13 96 1 0 14 97 1 0 14 98 1 0 15 99 1 0 15100 1 0 16101 1 0 16102 1 0 20103 1 0 20104 1 0 21105 1 1 22106 1 0 22107 1 0 26108 1 0 26109 1 0 27110 1 0 27111 1 0 28112 1 0 28113 1 0 29114 1 0 29115 1 0 30116 1 0 30117 1 0 31118 1 0 31119 1 0 32120 1 0 32121 1 0 33122 1 0 33123 1 0 34124 1 0 34125 1 0 35126 1 0 35127 1 0 36128 1 0 36129 1 0 37130 1 0 37131 1 0 38132 1 0 38133 1 0 39134 1 0 39135 1 0 40136 1 0 40137 1 0 41138 1 0 41139 1 0 42140 1 0 42141 1 0 43142 1 0 43143 1 0 44144 1 0 44145 1 0 45146 1 0 45147 1 0 46148 1 0 47149 1 0 47150 1 0 47151 1 0 48152 1 0 48153 1 0 48154 1 0 52155 1 0 52156 1 0 53157 1 0 53158 1 0 54159 1 0 54160 1 0 55161 1 0 55162 1 0 56163 1 0 56164 1 0 57165 1 0 57166 1 0 58167 1 0 58168 1 0 59169 1 0 59170 1 0 60171 1 0 60172 1 0 61173 1 0 61174 1 0 62175 1 0 62176 1 0 63177 1 0 63178 1 0 64179 1 0 64180 1 0 65181 1 0 65182 1 0 66183 1 0 66184 1 0 67185 1 0 68186 1 0 68187 1 0 68188 1 0 69189 1 0 69190 1 0 69191 1 0 M END