49778840 -OEChem-04192412443D 42 44 0 0 0 0 0 0 0999 V2000 -2.9052 -0.0200 0.0027 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7380 0.2825 -0.2051 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8082 0.5263 -0.9502 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3203 0.5589 0.1116 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4354 1.6452 0.2657 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4787 1.2586 -0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7571 -1.1973 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8908 1.4347 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1609 -0.9419 0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5130 -0.1590 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0986 0.4864 0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9430 -1.0012 0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4395 -1.1497 0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1989 -0.4611 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5330 0.3568 -0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6363 -0.5931 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2342 -1.8251 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6687 0.4680 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6234 -1.8784 -0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3618 -0.7144 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8420 2.9240 0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5016 1.2952 -1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8636 2.0972 -0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3479 -2.0824 0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8110 -1.4293 -1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8371 1.5750 1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3180 2.3505 -0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7903 -1.8043 0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1165 -0.8782 1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5421 1.3805 -0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1317 0.5981 1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7397 -0.3570 0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5325 -1.5261 1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9072 -1.7993 1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0651 0.9205 -1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6548 -2.7310 -0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1296 -2.8250 -0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4462 -0.7498 -0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4165 1.6027 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2311 2.9277 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6224 3.6815 0.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2177 3.2221 -0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 10 2 0 0 0 0 3 15 1 0 0 0 0 4 16 2 0 0 0 0 4 18 1 0 0 0 0 5 18 1 0 0 0 0 5 21 1 0 0 0 0 5 39 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 M END > 49778840 > 0.6 > 2 45 42 53 14 41 59 25 26 4 17 36 27 50 40 23 12 46 29 49 51 48 37 9 6 58 18 16 21 24 54 30 32 55 3 7 20 5 33 31 8 22 57 19 13 35 1 39 56 43 44 15 60 47 34 52 10 38 11 28 > 27 1 -0.84 10 0.41 11 0.27 12 -0.15 13 -0.15 15 0.16 16 0.31 17 -0.15 18 0.41 19 -0.15 2 -0.81 20 -0.15 21 0.37 3 -0.62 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.4 4 -0.62 5 -0.87 6 0.37 7 0.37 8 0.27 9 0.27 > 4.2 > 8 1 2 cation 1 4 acceptor 1 5 cation 1 5 donor 3 1 3 10 cation 6 1 2 6 7 8 9 rings 6 3 10 12 13 14 15 rings 6 4 16 17 18 19 20 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02F7909800000002 > 78.4849 > 40.597 > 10 15 17822010942805693081 10411042 1 18052822439193240174 10595046 47 18343862229812415815 11287383 113 18413108359495952202 12107183 9 17476645278208608299 12236239 1 18412263922361270431 12403259 415 18041272197178545436 12616971 3 17917982880751605110 12730499 353 18409453583388712810 12788726 201 16917077632928462218 12916748 109 18113338583198929737 13167372 99 18201723894797568585 13533116 47 18336265648431907914 13955234 65 18262231115334075186 14170010 4 18187086165495836749 1420 363 18040722446181811811 14251732 16 18339643438309611235 14251764 18 18113052723757137234 14341114 176 18411985754087449449 14461889 52 18336543944853297266 14528608 73 18342176695856698230 14933364 13 18411984654602130521 15048467 5 18272651259669781729 15475509 35 16878486944854504130 16120349 18 18413385454376284165 17834072 33 18343300370606607918 17844677 252 18341901748771607672 19427546 62 18339361976450170894 200 152 18202562852096993939 20157964 124 18342458145016080154 20281389 69 18335702711442483657 20645477 70 18271810064972353134 20771845 171 16988573393657253061 21267235 1 18113910342958586667 21315763 28 18341611490939996687 21315764 268 18335134263282272140 21521721 280 18413395349674869139 21641784 216 16200166381926725888 220451 1 17203608190343174391 22079108 93 18259982690783701090 23081809 10 17561360673907821071 23402539 116 18411133641456047271 23536379 177 18272370837086802043 23559900 14 18411979182565732882 23569914 2 17620137245003529505 23569943 247 17534622603730569043 239999 70 18272655606715372966 2916195 48 18334009510321328601 29717793 49 17418099789155320646 300161 21 18342452655768593351 34797466 226 17989213650287291757 3545911 37 18409168796416846598 4072396 5 15430029959415263698 4073 2 18114750429260041906 4214541 1 18410575050725327303 4463277 17 18408041797641856901 495365 180 18272363192583046634 5104073 3 18333450923912002587 542803 24 17418095403782630155 7495541 125 17489862773937644827 8272917 22 18201722830241570230 9971528 1 18040720255553111076 9981440 41 17250910516099789533 > 407.27 16.14 2.01 0.81 10.7 0.96 -0.01 4.15 -0.86 -2.94 -0.22 0.02 -0.03 0.8 > 866.576 > 221.2 > 2 5 10 $$$$