HMDB0067152 RDKit 3D TG(i-21:0/i-17:0/a-25:0)[rac] 200199 0 0 0 0 0 0 0 0999 V2000 -1.2245 -4.9947 -4.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3692 -5.7254 -5.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4082 -6.7750 -4.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2828 -7.5379 -5.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2244 -6.1294 -3.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9708 -7.2120 -2.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7891 -6.5778 -1.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5426 -7.6061 -1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6058 -8.5862 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3037 -9.6223 0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0461 -8.8978 1.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1235 -8.0685 2.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9088 -7.3703 3.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0332 -6.4968 4.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2619 -5.4401 3.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9031 -4.3097 3.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8246 -4.6240 1.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2453 -3.2320 1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2152 -3.4584 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7169 -2.2774 -0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8248 -1.5484 -1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -0.9136 -0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8888 -0.1827 -2.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6317 0.4825 -1.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9707 1.1124 -2.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0511 1.7924 -2.7211 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5141 0.9106 -4.0633 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1308 1.3231 -5.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0208 2.7728 -5.6148 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3606 3.4961 -5.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7601 3.8909 -4.3678 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9557 4.5455 -4.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6828 4.7570 -5.1861 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4574 5.0340 -2.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3259 5.1246 -1.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7946 5.6717 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5937 5.7506 0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9516 6.3417 1.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7940 6.4624 2.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1436 5.1777 3.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0303 5.4549 4.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 4.1896 4.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8289 4.4472 5.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9106 5.2037 4.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0931 5.5439 5.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8366 4.4379 6.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4498 3.4126 5.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4426 3.9147 4.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0478 2.7874 3.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0375 1.9843 2.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7777 0.8691 1.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5070 -0.0213 2.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7680 0.0108 1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0821 3.5410 -4.9533 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0239 4.0271 -5.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1933 3.7285 -6.8441 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0608 4.8908 -4.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2179 4.9295 -5.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2950 5.8520 -5.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8421 5.5408 -4.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3703 4.1369 -4.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0535 3.8902 -2.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2100 4.1175 -1.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0001 3.2264 -1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3538 3.7418 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1855 3.0370 0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4653 1.6064 0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1979 1.0376 1.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4055 -0.3921 1.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1669 -0.9100 2.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2252 -0.0714 3.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0436 -0.9747 1.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0525 -4.5120 -5.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5545 -4.2403 -4.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5713 -5.7616 -3.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3626 -5.0513 -5.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0060 -6.2768 -6.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3223 -7.4692 -4.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7508 -7.5983 -6.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4728 -8.5349 -5.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2411 -6.9771 -5.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9185 -5.4035 -4.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5209 -5.6647 -2.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2401 -7.9039 -2.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6107 -7.7946 -3.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4823 -5.8034 -2.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1012 -6.0260 -1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2262 -7.1286 -0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2301 -8.1413 -1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1702 -9.1877 -1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7968 -8.1232 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0596 -10.1523 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5611 -10.3096 0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4784 -9.6843 2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9045 -8.3306 1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5348 -7.3220 1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3672 -8.7501 2.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2405 -8.2072 4.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8306 -6.9159 3.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4078 -7.1673 5.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7272 -5.9951 5.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5153 -5.8853 2.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5536 -5.0198 4.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1208 -3.5924 2.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4312 -3.6584 3.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8021 -5.0490 2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3858 -5.2202 1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3316 -2.7200 1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7453 -2.7459 2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0938 -4.0385 0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8121 -4.2467 -0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1494 -1.5083 0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6913 -2.5785 -1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5766 -2.1963 -2.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4725 -0.7293 -1.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7179 -0.2859 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8441 -1.7278 -0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6047 0.5937 -2.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6742 -0.8656 -2.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8842 1.2855 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9117 -0.2140 -1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1268 0.8228 -5.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8489 0.8194 -6.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6798 2.7732 -6.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3604 4.3289 -6.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1038 2.7526 -6.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2357 4.3660 -2.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9085 6.0412 -2.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5485 5.8214 -2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 4.1411 -1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2080 6.6754 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5199 4.9359 -0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 4.7499 0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8494 6.4203 -0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6569 5.5956 2.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5129 7.2660 1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0318 7.2065 2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2032 6.9626 3.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8737 4.5768 3.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8218 4.5592 2.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7297 6.1182 3.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 5.9989 4.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1130 3.6488 3.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0905 3.5244 4.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2108 3.5070 5.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 5.0319 6.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4896 6.1997 4.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2005 4.6640 3.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7502 6.1961 4.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7203 6.2877 6.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6619 4.9022 6.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2258 3.8972 6.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9764 2.6792 5.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6950 2.7923 4.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2420 4.5051 4.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9086 4.5516 3.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6822 2.1233 4.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7543 3.2822 2.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5667 2.5898 1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2622 1.5213 3.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4398 1.3404 1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5403 0.3217 3.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5489 -1.0285 2.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8796 -0.0440 3.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8926 -0.2328 1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3229 0.5233 0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1991 -0.9385 0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6296 5.9173 -4.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3512 4.4773 -3.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5786 3.8575 -6.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8709 5.1359 -6.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8639 6.8966 -5.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1468 5.8252 -6.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6826 6.2329 -3.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0264 5.7236 -3.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1646 4.0491 -4.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5754 3.3954 -4.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9393 4.5733 -2.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4546 2.8536 -2.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8917 5.2065 -1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8070 3.9718 -0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3349 3.1576 -2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4051 2.1968 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1283 3.9098 0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0127 4.7973 -0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8560 3.5824 1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3155 3.0031 -0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3202 1.5381 1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7216 1.0082 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 1.6173 2.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3759 1.1563 0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7338 -1.0328 1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1862 -0.3375 2.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3463 -1.9433 2.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0448 0.6417 3.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6172 -0.7128 4.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6178 0.5568 4.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9054 -1.2223 2.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3294 0.0027 1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0214 -1.7606 0.8717 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 3 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 1 0 17 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 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 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 1 0 41 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 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 51 53 1 0 29 54 1 0 54 55 1 0 55 56 2 0 55 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 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 70 72 1 0 1 73 1 0 1 74 1 0 1 75 1 0 2 76 1 0 2 77 1 0 3 78 1 0 4 79 1 0 4 80 1 0 4 81 1 0 5 82 1 0 5 83 1 0 6 84 1 0 6 85 1 0 7 86 1 0 7 87 1 0 8 88 1 0 8 89 1 0 9 90 1 0 9 91 1 0 10 92 1 0 10 93 1 0 11 94 1 0 11 95 1 0 12 96 1 0 12 97 1 0 13 98 1 0 13 99 1 0 14100 1 0 14101 1 0 15102 1 0 15103 1 0 16104 1 0 16105 1 0 17106 1 0 17107 1 0 18108 1 0 18109 1 0 19110 1 0 19111 1 0 20112 1 0 20113 1 0 21114 1 0 21115 1 0 22116 1 0 22117 1 0 23118 1 0 23119 1 0 24120 1 0 24121 1 0 28122 1 0 28123 1 0 29124 1 6 30125 1 0 30126 1 0 34127 1 0 34128 1 0 35129 1 0 35130 1 0 36131 1 0 36132 1 0 37133 1 0 37134 1 0 38135 1 0 38136 1 0 39137 1 0 39138 1 0 40139 1 0 40140 1 0 41141 1 0 41142 1 0 42143 1 0 42144 1 0 43145 1 0 43146 1 0 44147 1 0 44148 1 0 45149 1 0 45150 1 0 46151 1 0 46152 1 0 47153 1 0 47154 1 0 48155 1 0 48156 1 0 49157 1 0 49158 1 0 50159 1 0 50160 1 0 51161 1 0 52162 1 0 52163 1 0 52164 1 0 53165 1 0 53166 1 0 53167 1 0 57168 1 0 57169 1 0 58170 1 0 58171 1 0 59172 1 0 59173 1 0 60174 1 0 60175 1 0 61176 1 0 61177 1 0 62178 1 0 62179 1 0 63180 1 0 63181 1 0 64182 1 0 64183 1 0 65184 1 0 65185 1 0 66186 1 0 66187 1 0 67188 1 0 67189 1 0 68190 1 0 68191 1 0 69192 1 0 69193 1 0 70194 1 0 71195 1 0 71196 1 0 71197 1 0 72198 1 0 72199 1 0 72200 1 0 M END