HMDB0118765 RDKit 3D CL(8:0/12:0/i-14:0/i-16:0) 192191 0 0 0 0 0 0 0 0999 V2000 10.4108 -2.3196 1.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5705 -1.3732 2.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1162 -1.8239 2.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2669 -0.8557 3.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8481 -1.3950 3.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8740 -0.5622 3.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5090 -1.1592 3.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9919 -1.2150 2.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6039 -1.8605 2.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0782 -1.8788 0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3036 -2.5112 0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1532 -1.7004 1.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2276 -2.0966 3.0356 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8515 -0.5789 1.4856 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6503 0.1400 2.4429 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0763 0.2298 1.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8625 0.9032 2.9260 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2120 1.1655 2.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8003 0.7895 1.7640 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9646 1.8729 3.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3999 2.0885 3.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6384 2.9489 2.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0557 4.3231 2.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2684 5.2304 1.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6034 4.6788 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8025 5.5966 -1.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0347 1.5205 2.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7207 1.3023 3.1358 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0796 2.7911 3.3929 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.7883 3.6417 4.2602 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4801 2.4289 4.2734 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4170 3.4282 1.8940 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 4.3610 1.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6210 4.8455 0.3978 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4462 5.4259 -0.0427 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0854 3.6882 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2947 4.0363 -1.7719 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8618 2.7822 -2.6972 P 0 0 0 0 0 5 0 0 0 0 0 0 3.9891 3.2336 -3.6297 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5597 1.5796 -1.6977 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6673 2.0544 -3.6938 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1010 0.7829 -3.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2589 -0.1111 -4.7871 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0299 -1.4208 -4.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4404 -2.4290 -5.6068 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1186 -3.6430 -5.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1873 -3.7557 -4.8697 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7221 -4.8708 -6.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7414 -5.6558 -5.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3596 -6.9727 -6.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5682 -7.8819 -6.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2596 -8.0685 -4.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4299 -8.9716 -4.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3026 -9.1004 -3.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8193 -9.5071 -2.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9045 -8.5977 -1.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5184 -9.1785 -0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6890 -9.3891 0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1439 -9.9581 1.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3665 -8.0563 0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 -0.3005 -4.3469 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 0.1426 -5.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7707 0.7388 -6.2147 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5254 0.0187 -4.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3535 1.1470 -4.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 1.7916 -3.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7645 2.4421 -2.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5604 3.0399 -1.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4999 4.1000 -1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5323 5.3425 -1.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5539 6.3027 -1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2306 6.6655 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2678 7.6448 0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8225 7.9001 1.9967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7635 8.8485 2.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3428 9.1049 4.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3074 7.8402 4.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9942 9.7456 4.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1552 -2.3428 0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4718 -1.9920 1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2756 -3.3477 1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9048 -1.4192 3.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6545 -0.3306 2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0230 -2.8171 2.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7363 -1.8480 1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5685 -0.8538 4.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3406 0.1636 2.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5379 -1.4081 2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8596 -2.4042 3.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1850 -0.4159 4.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8539 0.4627 3.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5560 -2.2061 4.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7516 -0.5824 4.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6038 -1.8481 1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8442 -0.1836 1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9531 -1.2432 3.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6512 -2.8773 2.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 -2.4658 0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 -0.8648 0.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6276 -2.4367 -0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2330 -3.5582 1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5848 -0.4055 3.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4178 -0.8212 1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0704 0.7245 0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9246 1.2315 4.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4526 2.8213 4.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9848 1.1773 3.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8604 2.6586 4.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7576 3.0968 2.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3784 2.4496 1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9863 4.1988 2.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6002 4.7560 3.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9002 6.2790 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3672 5.3957 1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9813 3.6763 -0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5173 4.5913 0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8622 5.8935 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4609 5.0441 -1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1332 6.4820 -0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0465 2.1346 1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5689 2.0521 3.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2254 1.9307 5.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2340 5.2336 2.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3797 3.8723 2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3967 5.6314 0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 6.0303 -0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3759 2.8260 -0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0632 3.3145 -0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5399 1.6560 -1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2512 0.2901 -2.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1361 0.8369 -4.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2786 0.3312 -5.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0726 -1.2738 -5.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0884 -1.8535 -3.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2528 -4.5654 -7.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5754 -5.5168 -6.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0895 -5.6666 -4.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2160 -5.0288 -5.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3483 -7.5200 -5.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0899 -6.8183 -7.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -7.5002 -6.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1914 -8.8708 -6.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4593 -8.6110 -4.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4259 -7.0995 -4.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0072 -8.6582 -5.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0855 -10.0229 -5.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2253 -9.7453 -4.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8155 -8.0683 -3.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3929 -10.5712 -2.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7286 -9.6638 -1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4754 -7.6527 -1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0023 -8.3225 -2.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8191 -8.4745 0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9957 -10.1479 -0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3934 -10.1403 0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1198 -11.0520 1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7462 -9.6090 2.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1127 -9.5319 1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6271 -7.2462 0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2144 -7.9617 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6858 -8.0117 1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7476 -0.8299 -4.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9638 -0.4406 -5.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4256 0.7579 -4.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4005 1.9054 -5.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1881 0.9494 -2.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9409 2.4672 -2.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9593 1.7030 -3.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5623 3.2464 -3.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5288 3.4920 -1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4893 2.2631 -0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1348 4.4188 -0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5383 3.7518 -0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5366 5.8794 -1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6729 5.1756 -3.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5609 5.7992 -1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6650 7.2090 -2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2661 5.7822 0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2418 7.1359 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1967 7.0481 0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3452 8.5452 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8326 8.3575 1.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8303 6.8890 2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7834 9.8160 2.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8013 8.4445 2.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0898 9.7822 4.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6428 8.0190 6.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2697 7.4278 5.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9441 7.0350 4.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1558 8.9956 4.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8812 10.1091 5.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8475 10.6103 3.5771 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 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 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 1 0 15 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 34 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 38 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 2 0 46 48 1 0 48 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 58 60 1 0 43 61 1 0 61 62 1 0 62 63 2 0 62 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 75 76 1 0 76 77 1 0 76 78 1 0 1 79 1 0 1 80 1 0 1 81 1 0 2 82 1 0 2 83 1 0 3 84 1 0 3 85 1 0 4 86 1 0 4 87 1 0 5 88 1 0 5 89 1 0 6 90 1 0 6 91 1 0 7 92 1 0 7 93 1 0 8 94 1 0 8 95 1 0 9 96 1 0 9 97 1 0 10 98 1 0 10 99 1 0 11100 1 0 11101 1 0 15102 1 1 16103 1 0 16104 1 0 20105 1 0 20106 1 0 21107 1 0 21108 1 0 22109 1 0 22110 1 0 23111 1 0 23112 1 0 24113 1 0 24114 1 0 25115 1 0 25116 1 0 26117 1 0 26118 1 0 26119 1 0 27120 1 0 27121 1 0 31122 1 0 33123 1 0 33124 1 0 34125 1 1 35126 1 0 36127 1 0 36128 1 0 40129 1 0 42130 1 0 42131 1 0 43132 1 6 44133 1 0 44134 1 0 48135 1 0 48136 1 0 49137 1 0 49138 1 0 50139 1 0 50140 1 0 51141 1 0 51142 1 0 52143 1 0 52144 1 0 53145 1 0 53146 1 0 54147 1 0 54148 1 0 55149 1 0 55150 1 0 56151 1 0 56152 1 0 57153 1 0 57154 1 0 58155 1 0 59156 1 0 59157 1 0 59158 1 0 60159 1 0 60160 1 0 60161 1 0 64162 1 0 64163 1 0 65164 1 0 65165 1 0 66166 1 0 66167 1 0 67168 1 0 67169 1 0 68170 1 0 68171 1 0 69172 1 0 69173 1 0 70174 1 0 70175 1 0 71176 1 0 71177 1 0 72178 1 0 72179 1 0 73180 1 0 73181 1 0 74182 1 0 74183 1 0 75184 1 0 75185 1 0 76186 1 0 77187 1 0 77188 1 0 77189 1 0 78190 1 0 78191 1 0 78192 1 0 M END