HMDB0118334 RDKit 3D CL(8:0/11:0/16:0/i-17:0) 198197 0 0 0 0 0 0 0 0999 V2000 -1.1097 6.1397 5.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2588 5.7528 4.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8868 6.9359 4.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2674 6.6119 3.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2283 5.4949 2.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6120 5.1834 2.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2537 6.3524 1.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6232 6.0765 1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6463 4.9315 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0729 4.7884 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4901 3.7363 -1.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9913 3.6040 -2.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5655 3.3232 -2.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3582 3.2068 -4.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1351 2.0998 -5.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7057 0.8008 -4.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4510 0.2803 -3.6095 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5397 0.1813 -4.8300 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1274 -1.0257 -4.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9665 -1.0713 -2.7988 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3688 -2.4679 -2.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1419 -2.5666 -3.1357 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 -4.0647 -2.8347 P 0 0 0 0 0 5 0 0 0 0 0 0 1.6055 -4.4111 -1.3546 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2138 -5.3060 -3.7028 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 -4.1041 -3.1791 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8058 -5.2362 -2.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2774 -5.2291 -3.0266 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9254 -6.3637 -2.5518 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8930 -4.0031 -2.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7720 -4.0318 -0.9994 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5010 -2.6160 -0.4045 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.2008 -1.5163 -1.3914 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1701 -2.8943 -0.4518 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9681 -2.2424 1.1332 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6070 -2.5561 1.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2487 -2.1969 2.7193 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2021 -2.8960 3.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4983 -2.5670 3.2533 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6547 -3.0039 3.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4994 -3.7184 4.9009 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0123 -2.6539 3.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0268 -3.2893 4.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4303 -3.0452 3.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9905 -3.4094 2.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9965 -4.8192 2.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7056 -5.5112 2.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0473 -6.9355 1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0687 -2.4499 3.0835 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9766 -1.5617 3.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6222 -0.3893 3.7829 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3855 -2.0368 3.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5828 -3.4171 3.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8895 -4.0368 3.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5220 -4.3283 4.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8899 -3.2387 5.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5897 -3.7728 7.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7429 -4.7133 7.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4967 -5.2096 9.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8788 -4.0684 9.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6462 -3.3387 10.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0279 -0.1085 -2.3046 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 0.6843 -1.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5332 0.4599 -0.7176 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5166 1.7076 -0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1844 1.1917 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4449 2.3549 0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9058 2.0650 0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9413 1.4965 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4054 2.2133 -1.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4263 2.4133 -2.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9789 3.1779 -3.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1299 2.4340 -3.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6379 3.2430 -5.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7590 2.5788 -5.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5994 1.2567 -6.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7560 0.9899 -7.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3114 1.2467 -7.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4639 0.5712 -6.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8473 2.6287 -7.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8932 5.4450 5.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3672 7.1455 5.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1703 6.1166 6.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1492 4.8781 4.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8724 5.4886 5.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9134 7.7865 4.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1831 7.2197 3.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8986 6.3388 4.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6268 7.5628 3.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5244 5.7908 1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8533 4.5832 3.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6170 4.2691 1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2241 4.9344 3.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6429 6.7544 0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3533 7.1974 2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3845 5.9020 1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9536 6.9744 0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1677 4.0274 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0621 5.3067 -0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3745 5.7816 -0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6745 4.7908 0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6369 3.8527 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4097 2.7007 -0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3166 4.5071 -3.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5670 2.7469 -3.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2987 2.3090 -2.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8306 4.0466 -2.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2671 2.9498 -4.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4987 4.1809 -4.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2165 2.2348 -5.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7930 2.0248 -6.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8919 -1.7934 -4.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1797 -1.4045 -4.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9276 -1.0058 -2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0921 -3.2220 -2.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2004 -2.4777 -1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1403 -6.1839 -3.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6847 -5.3069 -1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3060 -6.1444 -3.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3827 -5.1576 -4.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7813 -6.1111 -2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9464 -3.8560 -2.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3018 -3.1294 -2.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6724 -2.0297 -0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0561 -1.8992 0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5163 -3.6319 1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4625 -1.1223 2.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9609 -2.4603 4.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9806 -3.9709 3.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0725 -2.9864 2.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1004 -1.5407 3.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7263 -4.3000 4.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8720 -2.7034 5.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0553 -3.5752 4.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6875 -1.9630 4.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1017 -3.1248 2.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6551 -2.7422 1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4928 -4.8005 1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7323 -5.4181 2.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1746 -5.0509 1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0751 -5.6874 2.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1212 -7.3279 1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8544 -6.9066 0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2384 -7.5404 2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0963 -1.2855 3.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3256 -2.0705 5.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7847 -4.1181 3.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3461 -3.3444 2.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6095 -3.3906 2.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9148 -5.0042 2.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8748 -5.1141 5.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4808 -4.9363 4.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6862 -2.6125 5.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1171 -2.5443 6.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5607 -4.2337 6.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7968 -2.8731 7.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4283 -5.6024 7.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8317 -4.1856 8.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3701 -5.8352 8.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7822 -5.8761 9.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5625 -3.3485 9.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3690 -4.5163 10.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4874 -2.4130 9.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7125 -3.1490 11.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7346 -3.9545 10.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3462 2.5589 -1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0310 2.1473 0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3491 0.4242 0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6149 0.7038 -0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5201 3.3106 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 2.5509 1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8801 1.4290 1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3182 3.0678 1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7076 0.3995 -0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8703 1.3661 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2891 1.6426 -1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8833 3.1991 -0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1229 1.3855 -2.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5024 2.8719 -1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2288 4.2182 -3.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1448 3.2055 -4.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9592 2.4185 -3.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8172 1.4188 -4.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1284 4.1551 -4.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8354 3.6786 -5.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7012 2.6387 -5.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0659 3.2950 -6.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4203 0.4672 -5.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6669 0.9327 -6.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9101 -0.0824 -7.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2068 1.5796 -8.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9884 0.6680 -8.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5548 0.1697 -7.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0977 1.2872 -5.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9692 -0.2830 -6.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2815 2.6705 -8.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1137 2.9272 -7.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6828 3.3624 -8.0682 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 20 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 10100 1 0 10101 1 0 11102 1 0 11103 1 0 12104 1 0 12105 1 0 13106 1 0 13107 1 0 14108 1 0 14109 1 0 15110 1 0 15111 1 0 19112 1 0 19113 1 0 20114 1 1 21115 1 0 21116 1 0 25117 1 0 27118 1 0 27119 1 0 28120 1 6 29121 1 0 30122 1 0 30123 1 0 34124 1 0 36125 1 0 36126 1 0 37127 1 6 38128 1 0 38129 1 0 42130 1 0 42131 1 0 43132 1 0 43133 1 0 44134 1 0 44135 1 0 45136 1 0 45137 1 0 46138 1 0 46139 1 0 47140 1 0 47141 1 0 48142 1 0 48143 1 0 48144 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 58158 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