41015675 -OEChem-04192419333D 54 57 0 1 0 0 0 0 0999 V2000 -2.8735 -3.8258 0.7174 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 -3.4950 -1.6275 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0085 3.0968 -1.0371 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6097 0.2028 0.1972 N 0 3 2 0 0 0 0 0 0 0 0 0 0.3174 0.3195 0.9284 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1929 -1.6214 0.8427 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5538 -3.4914 -0.4613 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8032 0.9396 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1102 2.0849 0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9716 -0.0364 -0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2097 -0.9414 -0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3932 2.8095 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2534 0.6910 -0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4378 1.1062 0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 1.8432 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8992 -1.5802 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0053 -0.9655 0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6365 -2.9330 -0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4982 -2.9144 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1089 -0.8856 1.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8793 0.1726 0.9983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7680 1.5096 1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7062 -0.1816 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4837 2.4921 0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4221 0.8009 -0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3108 2.1378 -0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8354 2.6651 -2.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5508 1.3458 -1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8551 -0.2187 1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2109 1.7136 1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3222 2.8448 0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7879 -0.7961 -1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1359 -0.5609 0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9975 -1.6952 -0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1614 -0.5562 -1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6303 3.5813 1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2379 3.3224 -0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1481 1.0804 -1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0908 -0.0156 -0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1936 1.6450 -0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6964 1.8006 1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4526 2.3838 -0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8176 1.4399 1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 0.7463 1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5410 -0.4816 2.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8321 -1.5588 2.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7642 -4.4224 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 1.8031 2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8163 -1.2104 -0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3952 3.5316 1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0459 0.4567 -1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3153 3.5570 -2.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6364 2.0032 -1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2439 2.2155 -2.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 18 2 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 4 29 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 5 44 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 16 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M CHG 1 4 1 M END > 41015675 > 0.8 > 1 15 26 23 24 27 13 29 7 11 28 21 18 19 16 3 9 25 8 6 14 12 4 20 17 10 22 5 2 > 29 1 -0.38 11 0.64 14 0.87 16 -0.12 17 0.21 18 0.62 19 0.5 2 -0.57 20 0.44 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.28 29 0.45 3 -0.36 4 -0.96 44 0.4 47 0.37 48 0.15 49 0.15 5 -0.87 50 0.15 51 0.15 6 -0.47 7 -0.49 8 0.5 > 6 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 cation 1 5 donor 1 7 donor 6 21 22 23 24 25 26 rings 6 4 5 11 14 16 17 rings 6 6 7 16 17 18 19 rings 6 8 9 10 12 13 15 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 0271D97B00000001 > 82.1138 > 60.979 > 105312 117 18407759248327379524 10675989 125 17833267519898056433 11146346 60 18262784286480601888 12107183 9 18261945238295123258 12422481 6 17748831808769498404 12769317 202 18270956839047329704 12788726 201 18045208595041204475 13103583 49 13045952286901542857 14251764 30 9943517535617548749 14713325 29 18338805640303488467 14950920 106 14201697371828698565 15324884 4 17826544113915834315 15439362 3 18195529194630545380 16120349 189 17967810535630036077 167882 2 18268432343502681866 17899979 129 17977379444094173277 17980427 26 18044641006897571439 18608769 82 18410859897826365585 21033648 144 18412552019676391632 21033648 29 17386862612350016765 21133410 38 18054512396680682929 21279426 13 18271821107686289918 21315764 268 17913213341292309248 21859007 373 18337099095858570036 22182313 1 17985855772268628990 22950370 63 8646765603940884744 23559900 14 18129396921186464278 2838139 119 18335414664685703820 350125 39 17983871243536651450 376196 1 18409165472180997859 4015057 19 16486698082134574040 437795 96 17841700005458338376 4409770 3 18268427026385942979 5283173 99 18339923830996813424 5372103 7 17604970565173118589 5486654 36 9007061279375700159 6327066 14 18334571334983106893 6677587 24 16958113495143733711 9981440 41 18335144202100235699 > 527.83 13.55 4.71 1.37 13.91 2.93 0.2 -15.49 3.52 -4.49 1.08 -1.47 -0.22 2.83 > 1111.638 > 298.6 > 2 5 10 $$$$