HMDB0120661 RDKit 3D CL(8:0/i-13:0/16:0/i-16:0) 201200 0 0 0 0 0 0 0 0999 V2000 -3.8890 -2.8960 -7.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3749 -2.9207 -7.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8127 -4.2994 -7.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1697 -5.1786 -6.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7038 -4.6212 -4.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0355 -5.5415 -3.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5020 -4.8593 -2.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -5.6184 -1.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0471 -4.7396 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0429 -5.3276 1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3309 -4.2483 2.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1001 -4.6077 3.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6367 -3.4425 4.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8804 -3.1350 3.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8267 -4.3003 3.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8916 -3.9891 2.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5799 -4.2678 0.9958 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1347 -3.4550 2.4374 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8964 -3.2435 1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2673 -2.0778 0.4300 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3883 -2.1947 -1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6305 -1.8583 -1.5661 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6040 -1.9675 -3.2594 P 0 0 0 0 0 5 0 0 0 0 0 0 5.8547 -3.1759 -3.7502 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1976 -2.0828 -3.8014 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9567 -0.5146 -3.8644 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8102 -0.7994 -4.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1935 0.4622 -5.1757 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0467 1.1762 -5.9968 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8413 0.1858 -5.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1482 1.3299 -6.0817 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6489 1.1664 -6.7491 P 0 0 0 0 0 5 0 0 0 0 0 0 0.5727 2.1510 -7.9284 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2270 -0.3734 -7.2289 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5241 1.6926 -5.6136 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0356 2.8005 -4.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8277 3.4683 -3.9825 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3492 2.5585 -2.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1282 1.5177 -3.5012 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8160 0.5582 -2.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7803 0.5596 -1.5535 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6192 -0.4949 -3.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4124 -1.3311 -2.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2081 -2.3416 -3.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0613 -3.2298 -2.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2763 -4.0566 -1.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2346 -4.9373 -0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9921 -5.8316 -1.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0800 4.5817 -3.4818 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6034 5.8459 -3.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7679 5.9310 -4.1473 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0227 7.0832 -3.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0373 7.5821 -1.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6612 6.7916 -0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4730 7.6057 0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2041 7.0690 1.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8990 8.0467 2.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5894 7.8213 4.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3047 6.4919 4.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 6.3599 6.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7903 5.0431 6.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3241 4.8661 6.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5488 4.8734 7.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4799 -0.8462 1.0061 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6297 -0.1532 1.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5247 -0.6387 2.1090 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9801 1.1954 2.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4300 1.5765 3.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 1.6112 3.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1288 2.4567 3.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7212 2.5366 3.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 1.2762 3.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2912 0.4092 2.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1514 1.1365 1.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4203 1.6360 2.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2831 0.5306 2.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5138 1.2041 3.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5157 0.3267 3.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1685 -0.4511 5.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4541 -1.2024 5.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0807 -1.4773 4.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2270 -3.2507 -8.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3267 -3.5057 -6.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2585 -1.8527 -7.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0151 -2.3907 -8.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0631 -2.3343 -6.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1662 -4.7882 -8.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7051 -4.2431 -7.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2695 -5.3358 -6.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7274 -6.1634 -6.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0959 -3.6229 -4.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5897 -4.5482 -5.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5382 -6.5232 -3.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1307 -5.5956 -3.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9741 -3.8634 -2.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4104 -4.6989 -2.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0687 -6.5598 -1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7006 -5.9229 -1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5482 -3.7515 -0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0212 -4.5768 -0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0859 -5.3497 1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5205 -6.2830 1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9120 -3.3066 1.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6584 -4.0307 1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 -4.6909 3.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4735 -5.5186 3.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9488 -3.7697 5.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0191 -2.5438 4.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6243 -2.6190 2.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4528 -2.3442 3.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3371 -4.5241 4.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3159 -5.2113 2.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7461 -4.1460 0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9526 -3.0935 1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1406 -2.2758 0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6182 -1.6662 -1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2170 -3.2884 -1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1541 -2.1847 -4.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1623 -1.3961 -5.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 -1.4267 -4.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0643 1.1267 -4.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5944 1.7238 -6.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9877 -0.4905 -6.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2504 -0.3730 -5.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1302 -0.3690 -8.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 2.4310 -4.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3526 3.4870 -5.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7463 3.8702 -4.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5531 2.1759 -2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0579 3.1578 -2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3033 -0.0878 -4.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8750 -1.1277 -4.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1691 -0.7264 -1.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7652 -1.8368 -1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4620 -2.9469 -3.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7965 -1.7619 -4.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6099 -3.9169 -3.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8019 -2.6247 -1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5012 -4.6785 -1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8032 -3.3881 -0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8912 -4.3176 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6234 -5.6050 -0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0259 -5.4147 -1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1201 -6.8704 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5028 -5.9118 -2.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1434 7.0333 -3.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3201 7.8797 -3.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4435 8.6009 -1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0948 7.7746 -1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1639 5.8031 -0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7445 6.7204 -0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7884 8.6507 0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6207 7.5264 0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9672 6.0356 1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3130 7.1105 1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2317 7.9927 2.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1065 9.0577 2.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7080 7.9065 3.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3510 8.6579 4.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2337 6.3539 4.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6450 5.6792 4.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1587 6.4547 5.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7105 7.1924 6.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1056 4.2397 5.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2635 4.7221 6.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2385 3.9493 7.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0675 5.7304 7.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1930 5.7492 8.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8410 4.7413 8.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1998 3.9936 7.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8214 1.9760 1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1161 1.1848 2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8772 0.8517 4.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8669 2.5695 3.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8536 2.0425 4.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5305 0.5841 3.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0750 1.9411 2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 3.4900 2.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1376 3.0916 2.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6545 3.2414 4.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9880 1.5399 4.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5656 0.6256 4.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8287 -0.5062 2.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6563 0.0584 2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5724 1.9897 1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3617 0.3709 0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0320 2.0739 1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2066 2.4209 2.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 -0.1703 1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6911 0.0444 3.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2404 2.0405 3.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0215 1.7007 2.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4598 0.9065 4.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9047 -0.4248 3.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9109 0.2242 5.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1812 -2.1167 6.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0703 -0.5356 6.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0382 -1.4767 4.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1230 -1.1871 5.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3989 -2.3908 5.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9496 -1.8607 3.9663 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 2 0 16 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 2 0 23 25 1 0 23 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 32 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 2 0 40 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 37 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 61 63 1 0 20 64 1 0 64 65 1 0 65 66 2 0 65 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 75 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 79 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 10101 1 0 10102 1 0 11103 1 0 11104 1 0 12105 1 0 12106 1 0 13107 1 0 13108 1 0 14109 1 0 14110 1 0 15111 1 0 15112 1 0 19113 1 0 19114 1 0 20115 1 6 21116 1 0 21117 1 0 25118 1 0 27119 1 0 27120 1 0 28121 1 1 29122 1 0 30123 1 0 30124 1 0 34125 1 0 36126 1 0 36127 1 0 37128 1 6 38129 1 0 38130 1 0 42131 1 0 42132 1 0 43133 1 0 43134 1 0 44135 1 0 44136 1 0 45137 1 0 45138 1 0 46139 1 0 46140 1 0 47141 1 0 47142 1 0 48143 1 0 48144 1 0 48145 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 62165 1 0 62166 1 0 62167 1 0 63168 1 0 63169 1 0 63170 1 0 67171 1 0 67172 1 0 68173 1 0 68174 1 0 69175 1 0 69176 1 0 70177 1 0 70178 1 0 71179 1 0 71180 1 0 72181 1 0 72182 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 80196 1 0 80197 1 0 80198 1 0 81199 1 0 81200 1 0 81201 1 0 M END