52715011 -OEChem-04192418153D 45 48 0 0 0 0 0 0 0999 V2000 -1.2544 3.0735 0.1110 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8618 0.6745 0.5193 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2205 1.7893 -1.1349 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6063 0.3520 0.9040 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9508 0.9184 -0.7728 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6176 -0.4353 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9519 0.9130 -0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1676 -0.9142 -1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0087 1.4745 1.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1165 -0.0537 -1.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2642 2.6496 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2805 2.7694 -1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0095 1.9899 -0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6547 -1.0457 0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9649 1.3139 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7811 -2.0581 -1.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9163 1.1778 2.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4145 -0.7368 0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2448 -0.3584 -0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2480 -2.1791 0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8195 -2.6792 -0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4883 -1.9819 1.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2120 -1.2635 -0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4566 -2.8703 0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 -2.5197 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0423 2.5320 1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9847 1.2643 2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5526 -0.1416 -2.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7426 2.8211 0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0252 3.4337 -0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7930 2.6193 -2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8377 3.7711 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9972 -0.6735 1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3965 0.8917 -1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4570 -2.4585 -2.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9238 0.1206 3.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0712 1.7750 3.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9200 1.4091 2.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8743 0.4260 1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0554 -2.6782 0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2961 -3.5621 -1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8293 -2.2518 2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8752 -1.0005 -1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5505 -3.8525 1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0469 -3.2317 -0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 34 1 0 0 0 0 4 15 1 0 0 0 0 4 18 1 0 0 0 0 4 39 1 0 0 0 0 5 15 2 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 14 2 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 16 2 0 0 0 0 9 17 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 14 20 1 0 0 0 0 14 33 1 0 0 0 0 16 21 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 19 1 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 52715011 > 0.8 > 1 23 4 5 16 29 34 41 28 27 25 14 22 39 37 30 12 7 26 24 13 44 33 11 8 2 32 36 18 38 9 20 6 47 43 21 15 3 40 17 46 45 42 19 31 35 10 > 34 1 -0.57 10 -0.15 11 0.18 12 0.3 13 0.71 14 -0.15 15 0.01 16 -0.15 18 -0.15 19 0.23 2 0.05 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 28 0.15 3 -0.73 33 0.15 34 0.37 35 0.15 39 0.27 4 0.03 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.15 7 -0.24 9 0.26 > 6 > 9 1 1 acceptor 1 2 cation 1 3 donor 1 4 donor 3 4 5 15 cation 5 2 6 7 8 10 rings 5 4 5 15 18 19 rings 6 18 19 22 23 24 25 rings 6 6 8 14 16 20 21 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 03245E0300000001 > 40.3977 > 45.87 > 10042902 136 18339648841573674902 10319926 262 16773254906445298053 10498660 4 14057009308314031618 10622 236 18057590174455049023 10928967 22 18336550413200982614 10968037 57 18411418375906461143 11552529 35 18198060287947242616 11991303 11 17532927191729735533 12107183 9 18341344292809689937 12422481 6 17846232033415386727 12596599 1 18200882759943837958 12596602 18 17988647423748791696 12633257 1 18059298643314047824 12824470 246 18272087244638733353 13009979 54 18202289082639655312 13103583 49 18129955463885891216 13383661 66 16676731276272764050 13533116 47 18267306615536345225 13726171 33 16342043046149489320 14114206 34 16878507800398469496 14251757 17 17458893959679015499 14251764 30 18270973328186727214 14429380 30 18260824861542474306 14767858 380 18042140851147790140 14863182 85 18046341113941036196 150020 26 16915677881981501654 15475509 35 17694784421643569627 15537594 2 18339090374980359534 16120349 21 18270127812281484761 17780758 139 17846213290014258282 17974551 9 15622311281639054172 20291156 8 18409163290638350172 20645477 70 17677612145112338412 20775530 9 18341040874264451130 21049683 118 15621487803797630387 22907989 373 13551186685064360909 22950370 63 18337115566656418300 23366157 5 16980394376784727465 23379529 103 17835523722506764494 235170 7 15140973815924717186 312425 83 12757426103714862346 345986 75 18059295460896087281 3886686 26 17555478136270317583 44062 13 18188762851924264229 46194498 28 15286796639921046372 463206 1 18190742131599518275 484985 159 18120930607719747037 56633871 153 18268434520918803531 7970288 3 18409166636101810814 88748 71 18408039619539699503 > 488.69 12.76 3.71 1.68 4.03 0.25 0.74 -12.5 0.06 0.95 -0.32 -1.17 0.26 -2.08 > 1075.99 > 263.9 > 2 5 10 $$$$