HMDB0118653 RDKit 3D CL(8:0/12:0/13:0/i-15:0) 186185 0 0 0 0 0 0 0 0999 V2000 -4.6133 3.7658 -4.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8455 2.2918 -5.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7146 1.4999 -3.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9022 0.0367 -4.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7371 -0.8714 -2.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8418 -2.0627 -3.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4544 -3.3633 -2.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5012 -4.4676 -2.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8904 -4.2587 -1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0667 -5.6154 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8805 -5.7544 0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2264 -5.8090 1.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1336 -5.4097 2.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0498 -5.9150 2.8817 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4892 -4.4371 3.8788 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5466 -4.0356 4.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6049 -3.1644 4.7320 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6826 -3.1558 5.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4791 -2.1032 6.5649 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6504 -0.9016 6.1237 P 0 0 0 0 0 5 0 0 0 0 0 0 2.1169 0.4236 6.5310 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1666 -1.2394 6.8335 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9582 -1.0212 4.4026 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6700 0.1374 4.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 -0.2270 3.4183 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6077 -1.1053 4.3831 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9067 -0.7915 2.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4735 -2.0556 2.0394 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3951 -3.1423 1.4203 P 0 0 0 0 0 5 0 0 0 0 0 0 5.1463 -4.2985 0.7695 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5821 -3.9322 2.7795 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2307 -2.6669 0.3454 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 -2.1414 0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7445 -2.9036 0.4408 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2894 -2.0073 0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4076 -2.5197 1.2350 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5311 -1.7410 1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5726 -0.5860 0.8828 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7501 -2.2275 2.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4220 -1.2289 2.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5822 -1.8370 4.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2222 -0.7236 5.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9378 -1.0100 6.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9088 0.3488 7.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7306 0.2068 8.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2376 -3.7679 -0.5972 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9157 -3.2295 -1.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0113 -2.1081 -1.8473 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5125 -4.3319 -2.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3490 -3.7657 -3.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4760 -3.7787 -4.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7838 -2.5468 -5.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6349 -1.5744 -5.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1370 -0.1495 -5.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9483 0.7328 -5.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2412 2.0942 -4.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0084 2.9743 -5.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4683 3.3127 -3.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7634 2.0828 -2.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0069 -1.8282 4.3196 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6744 -1.2236 5.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9705 -1.4014 6.1723 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2816 0.0463 4.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8009 1.3993 4.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5180 2.3374 3.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6556 3.4141 3.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1296 3.0433 1.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0441 2.2211 1.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6715 1.7764 0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0702 2.9029 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0906 2.2563 -1.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7156 3.2421 -2.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4358 4.6862 -1.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1879 5.4934 -2.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7403 4.9691 -4.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 6.9141 -2.8971 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1112 4.3316 -5.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9844 4.1317 -3.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5185 3.9974 -4.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8951 2.1838 -5.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1223 1.9272 -5.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6943 1.6644 -3.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5198 1.8524 -3.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9997 -0.0088 -4.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2984 -0.1789 -4.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7267 -1.1969 -2.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2793 -0.2649 -2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6298 -1.9943 -4.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8699 -1.9077 -2.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2785 -3.3044 -2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9550 -3.7601 -3.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5636 -4.2653 -3.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8492 -5.4335 -2.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5876 -3.5299 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8985 -3.9154 -1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9886 -5.5395 0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2434 -6.3710 -1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 -6.7644 0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1451 -5.0221 0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2812 -6.9913 2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2278 -5.4970 2.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2352 -3.7794 5.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1364 -5.0889 5.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9942 -3.5852 3.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6196 -3.1290 5.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5229 -4.1637 6.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5724 -0.4351 7.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8023 0.8020 4.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1373 0.7168 3.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6189 0.7134 3.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4449 -2.0277 3.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6389 -0.1156 1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9602 -0.6462 1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 -4.0649 3.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9132 -1.1199 0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1154 -2.1275 2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6985 -3.7018 1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6810 -1.9108 -0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0496 -1.0117 0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5442 -3.1494 2.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5602 -2.5221 1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8061 -0.2931 2.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4215 -0.9224 2.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5777 -2.0649 4.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1657 -2.7411 4.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8791 0.2432 4.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3574 -0.8443 5.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0133 -1.5348 6.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7341 -1.6562 7.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8239 0.5546 7.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7590 1.1987 6.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3177 -0.8208 8.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8543 0.8535 8.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0454 0.4732 9.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1544 -5.0001 -1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7035 -4.9543 -2.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2015 -4.4964 -3.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7991 -2.7760 -3.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6928 -4.7194 -5.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4161 -3.8546 -4.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7411 -2.0831 -5.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8457 -2.7877 -6.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0576 -1.8766 -4.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9011 -1.6334 -6.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9802 -0.0082 -5.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3865 0.0410 -4.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0310 0.8354 -6.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 0.3316 -5.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4332 1.8579 -3.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1157 2.5570 -5.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3317 3.9438 -5.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8255 2.5399 -5.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2358 3.9812 -3.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 3.8729 -3.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1472 1.6512 -2.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2824 1.3462 -3.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4325 2.3977 -1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4500 0.0497 4.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4712 -0.0493 3.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2503 1.5143 4.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1543 1.6997 5.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3803 2.8393 4.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9684 1.7833 2.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 4.3638 3.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3310 3.4017 3.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1137 3.9086 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9382 2.3129 1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9253 1.3644 2.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9164 2.8275 2.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8503 1.2067 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5322 1.1740 0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1929 3.2862 -0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 3.7472 0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5421 1.4410 -1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8362 1.7518 -0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8314 3.0881 -2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4261 3.0138 -3.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4165 4.9463 -1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0534 4.8793 -0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2423 5.5315 -2.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7073 4.6102 -4.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4702 4.1313 -4.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8457 5.7141 -5.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7353 7.3775 -3.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4651 6.8002 -2.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0881 7.4498 -2.0831 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 2 0 13 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 2 0 20 22 1 0 20 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 29 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 2 0 37 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 34 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 49 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 17 60 1 0 60 61 1 0 61 62 2 0 61 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 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 74 76 1 0 1 77 1 0 1 78 1 0 1 79 1 0 2 80 1 0 2 81 1 0 3 82 1 0 3 83 1 0 4 84 1 0 4 85 1 0 5 86 1 0 5 87 1 0 6 88 1 0 6 89 1 0 7 90 1 0 7 91 1 0 8 92 1 0 8 93 1 0 9 94 1 0 9 95 1 0 10 96 1 0 10 97 1 0 11 98 1 0 11 99 1 0 12100 1 0 12101 1 0 16102 1 0 16103 1 0 17104 1 6 18105 1 0 18106 1 0 22107 1 0 24108 1 0 24109 1 0 25110 1 6 26111 1 0 27112 1 0 27113 1 0 31114 1 0 33115 1 0 33116 1 0 34117 1 1 35118 1 0 35119 1 0 39120 1 0 39121 1 0 40122 1 0 40123 1 0 41124 1 0 41125 1 0 42126 1 0 42127 1 0 43128 1 0 43129 1 0 44130 1 0 44131 1 0 45132 1 0 45133 1 0 45134 1 0 49135 1 0 49136 1 0 50137 1 0 50138 1 0 51139 1 0 51140 1 0 52141 1 0 52142 1 0 53143 1 0 53144 1 0 54145 1 0 54146 1 0 55147 1 0 55148 1 0 56149 1 0 56150 1 0 57151 1 0 57152 1 0 58153 1 0 58154 1 0 59155 1 0 59156 1 0 59157 1 0 63158 1 0 63159 1 0 64160 1 0 64161 1 0 65162 1 0 65163 1 0 66164 1 0 66165 1 0 67166 1 0 67167 1 0 68168 1 0 68169 1 0 69170 1 0 69171 1 0 70172 1 0 70173 1 0 71174 1 0 71175 1 0 72176 1 0 72177 1 0 73178 1 0 73179 1 0 74180 1 0 75181 1 0 75182 1 0 75183 1 0 76184 1 0 76185 1 0 76186 1 0 M END