HMDB0117533 RDKit 3D CL(8:0/10:0/i-12:0/a-15:0) 177176 0 0 0 0 0 0 0 0999 V2000 2.3299 -4.3295 0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1474 -5.8036 1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7256 -6.1929 1.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1575 -5.5912 2.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0699 -5.7305 3.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2974 -5.0936 4.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3287 -5.4337 5.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4421 -4.8966 6.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6277 -3.4770 6.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8989 -2.4747 5.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1223 -2.2148 5.2701 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9853 -1.6754 4.9404 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3390 -0.6966 4.0296 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6050 0.5865 4.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6596 1.3072 5.2406 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2184 0.8963 6.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 -0.2501 6.5920 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3274 1.7916 7.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 3.2154 7.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 4.1175 8.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3650 5.5623 8.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4774 6.0182 7.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8435 5.8212 7.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9094 6.3126 6.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1530 -1.2043 2.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5563 -0.1350 1.8061 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5470 -0.2926 0.1665 P 0 0 0 0 0 5 0 0 0 0 0 0 3.6320 -1.3206 -0.1948 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1368 -0.8194 -0.5189 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1211 1.1748 -0.5054 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2225 2.1944 -0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7436 3.4932 -0.9086 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9297 3.8848 -0.3251 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7285 4.6009 -0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4628 4.8824 0.5694 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2765 6.1061 0.6218 P 0 0 0 0 0 5 0 0 0 0 0 0 0.6399 7.1992 1.5891 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 6.7486 -0.9072 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 5.3701 1.2129 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 4.0783 0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4577 3.3034 1.2028 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6868 3.9783 0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6135 4.1344 -0.7549 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6645 4.7343 -1.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6416 5.1043 -0.7295 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6832 4.9427 -2.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3603 4.5668 -3.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3950 4.7986 -5.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1146 4.4701 -5.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7058 3.0395 -5.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3999 2.7747 -6.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0671 1.3191 -6.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2116 0.9479 -6.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4671 -0.5198 -6.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7324 -0.9776 -7.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2779 -1.3852 -7.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3338 2.0026 0.6254 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2532 0.8457 1.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3141 0.9379 2.6224 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0957 -0.4272 0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3668 -1.1710 0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8576 -2.4375 -0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8583 -3.3763 -0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7753 -2.8516 -1.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1016 -2.3492 -3.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2257 -3.2662 -3.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8216 -4.5113 -4.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7615 -5.2859 -5.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5829 -5.6855 -4.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 -6.4666 -5.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5793 -6.8010 -4.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1014 -7.7503 -5.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5720 -8.6950 -4.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5748 -3.7165 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2181 -4.1209 -0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3256 -4.0347 1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5078 -6.2892 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8486 -6.1939 1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 -5.9291 0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6065 -7.3325 1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2238 -4.4783 1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2191 -5.9538 1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7979 -5.2086 4.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0486 -6.7917 3.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1575 -4.0104 4.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2484 -5.3909 3.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2913 -6.5735 5.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3186 -5.1116 6.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3361 -5.3734 7.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4358 -5.4015 6.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6523 -3.1053 7.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3977 -3.2966 7.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -0.5899 4.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5345 0.3424 3.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9242 1.2694 3.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4463 1.5661 8.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2698 1.5377 8.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1264 3.4204 6.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 3.4341 6.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4595 3.9197 9.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2295 3.8352 9.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3866 6.1561 9.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 5.7527 7.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4372 5.5190 6.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3482 7.0984 7.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 6.3633 8.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0570 4.7463 8.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6799 5.5262 6.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4507 7.1474 7.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5142 6.7349 5.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -2.0892 2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 -1.4866 2.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2123 -1.3022 -1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2334 1.9809 -0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1979 2.3781 0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9237 3.3633 -2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8016 4.4284 0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8062 4.4103 -1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1941 5.4981 -1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3859 6.0995 -1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3303 4.2076 -0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2954 3.5154 0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4515 3.2744 2.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5557 3.3412 0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8121 4.9861 1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8936 6.0159 -3.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4671 4.2814 -3.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5848 5.1696 -3.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1657 3.4969 -3.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1915 4.1329 -5.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7364 5.8345 -5.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1317 4.7715 -6.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3329 5.1311 -5.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4587 2.3778 -6.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4856 2.8313 -4.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5017 3.0670 -7.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 3.4155 -5.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.6713 -6.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1309 1.1650 -5.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1264 1.0878 -8.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0832 1.5129 -6.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6511 -0.7177 -5.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1359 -0.1568 -8.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -1.8787 -7.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5394 -1.2295 -6.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2670 -0.9647 -7.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6350 -2.4131 -7.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 -1.4290 -6.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5346 -0.3464 -0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4769 -1.1696 1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9475 -0.5472 -0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9412 -1.4532 1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2647 -2.9644 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0839 -2.1179 -1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5095 -3.6892 0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3598 -4.2896 -1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4386 -3.7002 -2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4506 -2.0756 -1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8995 -1.9728 -3.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4949 -1.4437 -2.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8343 -2.6824 -4.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3126 -3.4618 -3.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6032 -4.2590 -5.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3369 -5.1377 -3.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3820 -4.5696 -5.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2022 -6.1213 -5.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7967 -6.2888 -3.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0035 -4.7875 -3.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1164 -5.8432 -5.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2507 -5.9314 -4.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1376 -7.0359 -3.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1504 -7.7086 -4.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2378 -8.2482 -6.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8755 -7.6164 -6.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6980 -8.6716 -4.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3153 -9.7369 -4.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2610 -8.4510 -3.5931 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 54 56 1 0 41 57 1 0 57 58 1 0 58 59 2 0 58 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 72 73 1 0 1 74 1 0 1 75 1 0 1 76 1 0 2 77 1 0 2 78 1 0 3 79 1 0 3 80 1 0 4 81 1 0 4 82 1 0 5 83 1 0 5 84 1 0 6 85 1 0 6 86 1 0 7 87 1 0 7 88 1 0 8 89 1 0 8 90 1 0 9 91 1 0 9 92 1 0 13 93 1 6 14 94 1 0 14 95 1 0 18 96 1 0 18 97 1 0 19 98 1 0 19 99 1 0 20100 1 0 20101 1 0 21102 1 0 21103 1 0 22104 1 0 22105 1 0 23106 1 0 23107 1 0 24108 1 0 24109 1 0 24110 1 0 25111 1 0 25112 1 0 29113 1 0 31114 1 0 31115 1 0 32116 1 6 33117 1 0 34118 1 0 34119 1 0 38120 1 0 40121 1 0 40122 1 0 41123 1 1 42124 1 0 42125 1 0 46126 1 0 46127 1 0 47128 1 0 47129 1 0 48130 1 0 48131 1 0 49132 1 0 49133 1 0 50134 1 0 50135 1 0 51136 1 0 51137 1 0 52138 1 0 52139 1 0 53140 1 0 53141 1 0 54142 1 0 55143 1 0 55144 1 0 55145 1 0 56146 1 0 56147 1 0 56148 1 0 60149 1 0 60150 1 0 61151 1 0 61152 1 0 62153 1 0 62154 1 0 63155 1 0 63156 1 0 64157 1 0 64158 1 0 65159 1 0 65160 1 0 66161 1 0 66162 1 0 67163 1 0 67164 1 0 68165 1 0 68166 1 0 69167 1 0 69168 1 0 70169 1 0 71170 1 0 71171 1 0 71172 1 0 72173 1 0 72174 1 0 73175 1 0 73176 1 0 73177 1 0 M END