54641686 -OEChem-05072421433D 62 65 0 1 0 0 0 0 0999 V2000 -7.1280 -4.9600 -0.0753 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9327 2.2653 -0.9293 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9410 0.5263 -3.0523 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1027 1.6328 0.0059 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6201 -1.8052 0.3353 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1581 0.3854 -0.0838 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3058 2.1410 -0.0270 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1713 -0.7134 0.0348 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8341 2.2175 1.2053 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4161 1.0503 1.4579 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2454 1.5008 -0.1441 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3646 2.6193 0.3870 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8887 1.9689 1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0256 1.1554 -0.9372 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1681 3.0662 1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3887 3.7380 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2752 0.8427 -2.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5671 3.3129 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5478 0.5367 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5342 0.9261 -0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2415 0.2483 0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5562 -0.9905 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7262 -1.0898 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0018 -2.3118 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4764 0.0571 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0373 -2.0175 -0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8884 -1.4697 0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3673 -2.5856 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8420 -0.2165 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2875 -1.5379 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5108 -3.3249 -0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3621 -2.7770 0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6733 -3.7045 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5053 -0.6866 0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7532 2.3359 -0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8248 1.7415 0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 2.3342 1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5102 1.1229 1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5432 0.2933 -0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 3.3226 2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2824 3.9636 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7387 4.0469 1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9253 4.6141 -0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9550 -0.0086 -2.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 1.7131 -2.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7711 -0.5510 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2667 3.0123 -1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3149 4.1098 -0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7276 0.3360 -3.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1887 0.6750 -1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5630 -1.5279 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2953 -3.1374 0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2078 1.1038 0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1225 -1.7574 -1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4436 -0.7627 1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7085 -3.6168 0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5027 0.6434 0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9737 -4.0483 -1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2674 -3.0731 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5244 -1.0827 0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3477 -0.0775 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4443 -0.0952 -0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 17 1 0 0 0 0 3 49 1 0 0 0 0 4 19 2 0 0 0 0 5 30 1 0 0 0 0 5 34 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 6 46 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 8 19 1 0 0 0 0 8 22 1 0 0 0 0 8 51 1 0 0 0 0 9 10 2 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 20 21 2 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 52 1 0 0 0 0 25 29 2 0 0 0 0 25 53 1 0 0 0 0 26 31 1 0 0 0 0 26 54 1 0 0 0 0 27 32 2 0 0 0 0 27 55 1 0 0 0 0 28 30 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 31 33 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 54641686 > 1.2 > 1 23 45 10 35 2 17 48 29 43 6 42 8 30 19 36 13 28 38 47 39 22 33 46 44 32 12 40 18 20 34 37 14 41 49 11 15 25 5 16 27 21 26 3 7 31 24 4 9 > 43 1 -0.19 10 -0.23 11 0.3 12 0.28 14 0.28 17 0.28 18 0.26 19 0.69 2 -0.56 20 -0.3 21 0.17 22 0.12 23 0.05 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.08 31 -0.15 32 -0.15 33 0.19 34 0.28 4 -0.57 46 0.37 49 0.4 5 -0.36 50 0.15 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 7 0.31 8 -0.55 9 -0.42 > 11.2 > 11 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 5 7 9 10 20 21 rings 6 2 11 12 13 14 15 rings 6 22 24 25 28 29 30 rings 6 23 26 27 31 32 33 rings > 34 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 0341C41600000001 > 84.3643 > 55.88 > 10100884 174 18334575780506692010 10190206 1 12757143558938003775 10391435 84 18338504279327256952 11103572 155 18194961847148305366 11135609 99 18411138056487313781 11475781 23 8070032198776667792 11497681 19 18260548944142278692 117089 54 18336830909120250987 11761917 116 18339366374100985062 12013929 27 18259704501942561518 12522641 126 18115031934734391268 12522641 68 17101977925248755949 12643181 29 18410572852224785313 12645989 146 18267869557079972643 12838863 1 18059567062587451967 13165053 68 18337112388829376060 13165054 146 7853574660210547790 13383668 262 18197521652267609990 1361 4 18410577301304112080 13782708 43 18260825969517143544 13914758 101 9727341438780373492 14040221 310 16298380240961160253 14068700 675 18408046216536119624 14178184 131 18131063866091130719 14344974 204 18413392050739786679 14671636 106 18409449202780247826 15152005 1 18195245744713917967 15347591 1 18410292553674241389 15467298 65 18044647603561475114 15538507 19 18413109476324372339 15604295 49 8285610094083391734 16989713 51 18260265218075197493 16994733 274 10303809865694223126 17324776 126 17840573019030459855 18608769 82 18340767053478286946 19246450 95 17775290461170925975 19303781 99 17968667120060793747 19438510 23 11455901269329632469 19611394 137 18273495650699332360 208703 8 18337948008791993811 21362267 20 18338795603683037618 21424621 283 10952050056583826164 21792965 2 18122900928753423382 21795232 338 17632001032170790190 21796203 349 16988842817219838728 22956985 138 18268428121703337049 23569914 152 11893260524807221216 23729417 116 18261675874847567420 3711267 37 11743825994303094914 397830 11 18342728633678139848 437795 163 18409167689091095106 44280117 145 18334577906663066244 44426695 248 15912757409706410991 54583773 228 18409172134904544484 5718773 13 18339360872579980115 636775 8 18341337713167127550 6691757 9 15697987544432417596 9962374 69 18113621201486559476 999808 66 18059289869001791228 > 644.05 29.5 5.03 1.34 53.4 1.98 0.89 34.45 -6.84 -11.27 -0.47 -1.09 -0.62 -0.41 > 1371.8 > 358.7 > 2 5 10 $$$$