68122 -OEChem-04202403123D 45 47 0 1 0 0 0 0 0999 V2000 -3.5103 0.1193 -0.2269 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1385 -0.2043 0.3435 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.7055 -0.4405 0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6795 1.5695 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8212 0.4429 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1462 1.7627 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2823 -0.3354 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0694 0.2499 -0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8034 0.6901 1.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6840 -1.4666 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9381 1.4171 0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8497 -2.4012 1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0668 -1.8033 -1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2094 0.8576 0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7017 2.6394 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 -3.6575 0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6087 -3.0595 -1.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7711 -3.9866 -0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2623 1.5322 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7544 3.3140 -0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0347 2.7603 -0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6647 -0.3589 1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8594 -1.4910 0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0496 2.1198 -0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4904 1.9455 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6152 0.5829 0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2712 -0.0006 -1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2659 1.9584 -1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5842 2.6045 0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2599 -0.0691 1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2380 -1.4308 0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0798 -0.0304 -1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0917 1.3444 -0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1707 0.1435 2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0879 1.4167 1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 -2.1675 2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9582 -1.0906 -2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3999 -0.0970 1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7098 3.0822 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5160 -4.3803 1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9065 -3.3150 -2.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1931 -4.9647 -0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2592 1.1014 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5774 4.2705 -1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8544 3.2857 -1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 13 17 2 0 0 0 0 13 37 1 0 0 0 0 14 19 1 0 0 0 0 14 38 1 0 0 0 0 15 20 2 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 M END > 68122 > 0.8 > 1 54 47 90 32 76 33 31 80 89 44 60 3 61 36 11 55 35 28 37 9 84 41 62 42 72 26 68 27 69 15 4 63 46 58 8 43 74 38 50 93 87 7 40 71 2 59 30 70 25 18 52 10 5 53 29 82 16 45 14 17 66 51 13 65 75 39 79 92 56 83 23 22 48 19 49 77 6 12 21 88 73 57 78 64 86 20 91 67 81 34 85 24 > 29 1 -0.81 10 0.1 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.84 20 -0.15 21 -0.15 3 0.27 36 0.15 37 0.15 38 0.15 39 0.15 4 0.27 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 7 0.27 8 0.37 9 0.51 > 7 > 5 1 1 cation 1 2 cation 5 1 3 4 5 6 rings 6 10 12 13 16 17 18 rings 6 11 14 15 19 20 21 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00010A1A00000001 > 63.8762 > 25.373 > 10411042 1 17833548994436975650 12160290 23 17471260303910405162 12173636 292 17978223082411676484 12592029 89 18410011048246455986 12730499 353 18410020948615662499 12769317 202 18411130338288820085 12788726 201 17400065865508512610 13009979 54 17343791370002860187 13257819 37 18119830237388558532 133893 2 18127432080114787562 13681431 1 18126573314405138690 13955234 65 18410296874331206971 14508225 48 17693661415816482942 15163728 17 18116736146943255261 15502722 9 18412265008518432939 15664445 248 17911249316561032359 15849732 13 18337096926878292152 15906896 17 17833828648758548138 16752209 62 17839452629212306746 1813 80 17769657494849180855 18785283 64 18334290951101753178 18915476 22 18339660987488103891 20197701 30 18341891956546703872 20369508 70 18118963590582999347 20567600 347 18410014372451234190 20600515 1 17334202434422940224 20645477 70 18270393889821791623 21054139 6 18057026107746372183 21524375 3 18268991053974637856 2255824 54 18340767027439944843 23366157 5 18263087617331726665 23419403 2 17763514725427678698 23559900 14 18266452110502560035 23598288 3 17758114087878782002 298252 57 18264487467643853800 3060560 45 18411136961354997092 312423 11 17988085466233275185 314173 41 18051696538668972031 3298306 158 18340212980742348510 3411729 13 18408881811086772571 3759504 43 18192713568990745286 38695281 34 18343864437198921886 4280585 95 17834957469100805226 474 4 18409729581933747017 57724786 102 18269278950851193841 59755656 215 18410013208504554221 60123966 16 18119791540187266365 6025842 7 18412257320922748543 6138700 20 18340211787511865854 7364860 26 18341049614533337503 81228 2 17045401927032534235 81539 233 18411698798468582151 8272917 22 18410855438853882929 9709674 26 18408885106134102483 9841814 1 18118963590287503355 9999458 23 18333730217483338542 > 422.21 9.45 4.85 1.09 16.05 3.51 -0.06 -7.87 -0.98 -6.34 -0.9 -0.51 0.55 0.28 > 890.135 > 238.6 > 2 5 10 $$$$