HMDB0117833 RDKit 3D CL(8:0/10:0/a-17:0/i-17:0) 198197 0 0 0 0 0 0 0 0999 V2000 8.7705 -3.3247 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9170 -2.3804 0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0276 -2.6784 2.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5826 -4.0821 2.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1449 -4.2430 2.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5702 -5.5861 2.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5727 -5.9984 4.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8122 -5.0860 4.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3680 -4.9404 4.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7311 -4.0160 5.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3706 -3.5873 6.5461 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4136 -3.6083 5.4044 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7579 -2.7360 6.3307 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5784 -3.2459 6.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4424 -3.2972 5.6643 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7471 -3.7556 5.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1898 -4.1836 6.7933 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5629 -3.7326 4.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1253 -5.0793 4.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9993 -5.0078 2.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2191 -4.5128 1.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0603 -4.4299 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6442 -5.7532 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4591 -5.5189 -1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5157 -1.4009 5.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7567 -0.9340 5.2449 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8301 0.4481 4.3344 P 0 0 0 0 0 5 0 0 0 0 0 0 0.8041 0.3831 3.1822 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3744 0.5051 3.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6145 1.8943 5.0857 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9474 1.9210 6.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8121 3.3695 6.7890 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1399 3.3102 7.9966 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0847 4.1886 5.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1168 5.4959 6.1534 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9487 6.3287 4.8931 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.8108 7.8027 5.1763 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5674 5.8889 4.8861 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1585 5.8730 3.4732 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0854 6.9459 2.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8492 6.4806 1.3911 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1344 5.7720 1.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8049 5.2580 0.7694 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9892 4.5721 0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5654 4.3833 1.8874 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5955 4.0440 -0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4856 4.0404 -1.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3493 3.1633 -1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7351 1.7036 -0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5144 0.9520 -0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -0.5236 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1003 -1.2091 -1.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0982 -1.2833 -2.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0645 -2.1399 -2.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0602 -2.0182 -1.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8436 -0.7470 -1.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8128 -1.0104 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6857 0.1451 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9552 1.3950 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6216 0.3963 -1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4706 -0.8273 -1.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1294 5.4981 0.6469 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0631 5.7059 -0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4091 6.7690 -1.2020 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 4.7618 -1.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2138 5.0006 -1.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7337 3.9349 -2.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1826 4.1303 -3.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8479 3.2297 -4.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4905 3.1899 -5.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1698 2.7762 -5.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8134 1.3350 -5.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8060 0.3824 -6.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3719 -1.0579 -5.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4084 -1.9362 -6.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3547 -3.3853 -6.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2952 -4.2001 -6.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8818 -4.0424 -6.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0240 -5.0697 -7.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5966 -4.3486 -4.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9051 -2.8706 -0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7375 -3.5329 0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2148 -4.2859 -0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2897 -1.3280 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9029 -2.4037 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4088 -1.9934 2.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0870 -2.5048 2.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1601 -4.8597 2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7320 -4.1766 3.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4605 -3.4865 2.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1328 -4.1377 1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4833 -5.5401 2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0435 -6.3242 1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6301 -6.0183 4.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1433 -7.0144 4.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2502 -4.0606 4.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8585 -5.4771 5.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7844 -5.8869 4.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2236 -4.5315 3.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3789 -2.4683 7.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0006 -2.6249 7.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4463 -4.2660 7.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4390 -3.0459 4.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9388 -3.3276 3.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6921 -5.4998 4.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2580 -5.7722 3.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8228 -4.2972 3.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4929 -5.9809 2.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3233 -5.1348 1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8638 -3.4761 1.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9005 -3.7229 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3778 -4.0821 -0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2925 -6.1872 0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8242 -6.4882 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9966 -6.0332 -2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4644 -6.0080 -1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6041 -4.4460 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0185 -1.7311 4.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1117 -0.7672 6.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0939 0.5493 4.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4345 1.3306 7.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0777 1.5152 6.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 3.7184 6.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4890 2.5556 8.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9315 3.7407 5.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6442 4.1432 4.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1942 6.6499 4.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8670 7.4228 2.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6618 7.7106 3.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1759 7.3307 0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8221 4.9596 2.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7273 6.4894 2.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3224 4.8130 -0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0150 3.0582 -0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8735 3.7752 -2.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1115 5.0820 -1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7842 3.5424 -0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6206 3.1422 -2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5243 1.6886 -0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1671 1.3655 -1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2062 1.3659 0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7175 1.1396 -1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9301 -1.0038 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6453 -0.6597 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2784 -2.2984 -1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1281 -0.9378 -1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 -1.6049 -3.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7289 -0.2454 -2.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2389 -3.2635 -2.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6533 -2.0290 -3.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7382 -2.3283 -0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9113 -2.7904 -1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2800 0.1380 -1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4272 -0.5579 -2.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3191 -1.4652 0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4911 -1.8157 -0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3124 -0.1476 0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8619 1.3142 0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2518 2.2215 -0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2538 1.7533 1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2580 1.2807 -0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0434 0.5986 -1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4676 -0.4516 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6601 -1.3724 -0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0169 -1.4830 -2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2128 4.7712 -2.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5800 3.7332 -1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7845 4.9678 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3683 5.9723 -2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5787 2.9144 -2.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0714 3.9951 -3.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6853 4.0150 -2.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3519 5.2254 -3.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7849 2.1553 -3.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9687 3.4099 -3.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7674 4.2075 -5.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2472 2.5007 -5.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2972 2.6739 -7.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3265 3.4505 -5.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8101 1.2190 -4.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7797 1.1188 -5.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7938 0.5465 -5.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8423 0.4911 -7.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3419 -1.1898 -6.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4031 -1.0597 -4.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4025 -1.6056 -5.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5848 -1.6793 -7.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3424 -3.7801 -6.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5229 -3.6413 -5.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3915 -4.0754 -7.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5187 -5.3213 -6.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3928 -3.0875 -6.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4416 -6.0718 -7.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0696 -4.7874 -8.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0055 -5.0123 -6.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6361 -5.4416 -4.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5105 -4.0763 -4.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1691 -3.7476 -4.2561 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 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 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 27 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 36 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 2 0 44 46 1 0 46 47 1 0 47 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 60 61 1 0 41 62 1 0 62 63 1 0 63 64 2 0 63 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 77 78 1 0 78 79 1 0 78 80 1 0 1 81 1 0 1 82 1 0 1 83 1 0 2 84 1 0 2 85 1 0 3 86 1 0 3 87 1 0 4 88 1 0 4 89 1 0 5 90 1 0 5 91 1 0 6 92 1 0 6 93 1 0 7 94 1 0 7 95 1 0 8 96 1 0 8 97 1 0 9 98 1 0 9 99 1 0 13100 1 1 14101 1 0 14102 1 0 18103 1 0 18104 1 0 19105 1 0 19106 1 0 20107 1 0 20108 1 0 21109 1 0 21110 1 0 22111 1 0 22112 1 0 23113 1 0 23114 1 0 24115 1 0 24116 1 0 24117 1 0 25118 1 0 25119 1 0 29120 1 0 31121 1 0 31122 1 0 32123 1 1 33124 1 0 34125 1 0 34126 1 0 38127 1 0 40128 1 0 40129 1 0 41130 1 6 42131 1 0 42132 1 0 46133 1 0 46134 1 0 47135 1 0 47136 1 0 48137 1 0 48138 1 0 49139 1 0 49140 1 0 50141 1 0 50142 1 0 51143 1 0 51144 1 0 52145 1 0 52146 1 0 53147 1 0 53148 1 0 54149 1 0 54150 1 0 55151 1 0 55152 1 0 56153 1 0 56154 1 0 57155 1 0 57156 1 0 58157 1 0 59158 1 0 59159 1 0 59160 1 0 60161 1 0 60162 1 0 61163 1 0 61164 1 0 61165 1 0 65166 1 0 65167 1 0 66168 1 0 66169 1 0 67170 1 0 67171 1 0 68172 1 0 68173 1 0 69174 1 0 69175 1 0 70176 1 0 70177 1 0 71178 1 0 71179 1 0 72180 1 0 72181 1 0 73182 1 0 73183 1 0 74184 1 0 74185 1 0 75186 1 0 75187 1 0 76188 1 0 76189 1 0 77190 1 0 77191 1 0 78192 1 0 79193 1 0 79194 1 0 79195 1 0 80196 1 0 80197 1 0 80198 1 0 M END