60086688 -OEChem-04252400173D 46 48 0 0 0 0 0 0 0999 V2000 -3.0755 1.3698 0.7389 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5655 -0.2633 -0.2938 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3479 -0.8944 -0.3048 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1746 -0.0352 -0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1256 -1.4931 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4526 0.7259 -0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6356 -0.4386 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4080 -0.0689 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6871 0.8245 0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 0.4161 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6451 1.1517 -0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3283 -0.9965 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2694 1.3772 -0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9527 -0.7708 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0224 -0.2978 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -1.4041 1.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8985 1.7130 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0303 0.6545 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8105 -1.1206 -0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0486 -2.1862 -0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9125 1.4567 0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0352 -0.4939 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0839 0.7741 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1272 -1.6599 -0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5568 -2.3782 -0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0370 1.2289 -1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3512 0.2305 -1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2461 1.9476 -1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6755 -1.9371 0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8738 2.3092 -1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3309 -1.5362 0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 -1.3373 0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6380 -2.3542 2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3160 -1.1884 2.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9738 -0.6284 2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5108 2.4983 -0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5099 1.2313 0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0506 2.1946 0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3167 1.6998 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8094 -2.1116 -0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0998 -2.1768 -1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0063 -2.9377 -0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8027 -2.4785 -1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9590 2.4431 1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9603 -1.0029 -0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0478 1.2413 0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 3 20 1 0 0 0 0 4 11 2 0 0 0 0 4 12 1 0 0 0 0 5 16 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 17 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 19 2 0 0 0 0 8 15 1 0 0 0 0 9 21 2 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 12 14 2 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 18 2 3 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 23 2 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 M CHG 1 3 1 M END > 60086688 > 0.8 > 3 6 1 5 4 2 > 31 1 -0.08 10 0.03 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.11 18 -0.18 19 -0.15 2 -0.84 20 0.51 21 -0.15 22 -0.15 23 -0.15 28 0.15 29 0.15 3 -0.18 30 0.15 31 0.15 32 0.15 39 0.15 4 0.1 40 0.15 44 0.15 45 0.15 46 0.15 5 0.37 6 0.37 7 0.33 8 0.33 9 0.04 > 5 > 4 1 2 cation 5 1 3 7 8 9 rings 6 4 10 11 12 13 14 rings 6 7 9 19 21 22 23 rings > 23 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 0394D9A000000003 > 76.5331 > 20.368 > 10299344 5 18408605855122087518 10595046 47 18412827962524157128 10968037 39 18411702101947188309 11315181 36 17917998295816628097 11524674 6 16415478259869287663 11719270 70 17917994953979027518 12166972 35 18408044021797561197 12236239 1 18410575084663078922 12516196 113 17561082505618332072 13073987 5 15792001243131185149 13533116 47 17967810510566802130 13685833 64 17530965769778994650 14170010 4 17821730550788267708 14251752 14 18412261718800370033 14251764 18 18410292523064930133 14849402 71 18337956808805852544 14933364 13 18202004338939747936 15119646 104 18334292029159968490 15183329 4 18410859853937747494 15419008 47 16272205267086924185 15461852 350 17275378816631843701 15716309 27 18409166597620431271 1577012 14 18410576184185256229 17857418 61 18411138038916742294 18681886 176 18202279246869050785 19489759 90 17346601859636973865 20281389 69 18334575732902835276 20511986 3 18410282610317327760 21130935 74 18409729556280455858 21267235 1 18408047294593412359 220451 1 18261112989407162862 23035841 295 18411135822866819323 23081809 10 18409168809470579440 23198884 109 18040155115509272921 23402539 116 18059853966070040501 23522609 53 18117587104709035756 23536379 177 18411139134202098065 23559900 14 18129655421892193137 23569943 247 17459741519693045234 24771293 8 18265044920730758532 29717793 49 18342746212741242828 300161 21 18412263943123898500 3004659 81 18412832386788929908 34797466 226 17275111652306879700 3545911 37 18343586235271893205 397830 11 15912467151711989134 4073 2 18042409204493119298 4325135 7 18408888447534022540 4340502 62 15985102999093307710 5104073 3 18339081591640383866 559249 180 18412824677649810991 5758199 1 18260831527294151072 59755656 215 17918001541983872046 59755656 520 17531247275322124043 67856867 119 18268993253019648508 > 467.22 22.19 1.75 0.96 1.68 0.19 -0.18 -0.66 -1.85 0.47 -0.01 0.8 0.12 -2.19 > 987.235 > 264.9 > 2 5 10 $$$$