57515265 -OEChem-05072410553D 57 60 0 0 0 0 0 0 0999 V2000 -0.3989 4.7227 1.5297 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0080 5.7459 0.3500 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8673 1.2451 -1.9794 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3504 -1.3101 -1.3432 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9437 -4.2073 0.1586 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0270 2.0655 -1.1894 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4151 -1.9806 0.6107 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2983 -1.4296 -0.8031 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4642 3.7461 -0.5809 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5759 -2.2909 1.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0511 -2.1102 0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1146 -2.2453 1.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6515 -0.6233 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 -2.1588 0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6155 -0.3367 -0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8200 -0.0403 -0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7280 -1.4474 -1.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0064 -3.0097 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7309 -1.3620 2.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3973 -3.0852 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0884 -1.3187 1.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7549 -3.0421 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6793 -2.5500 -1.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9863 0.4468 0.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2809 1.7668 0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9245 0.9835 -1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2506 2.0352 -0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0813 0.6761 -2.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2406 -2.8706 -1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5783 2.8655 1.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4183 3.4207 0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3259 2.9721 -0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6978 4.7267 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8359 -1.6317 2.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -3.3041 2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3788 -3.1561 0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6172 -1.6537 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7347 -0.0108 -0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2811 0.5220 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9038 -0.9861 -2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3314 -0.9052 -0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.7145 2.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2399 -3.7872 -0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7354 -0.6273 2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -3.7028 -0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4215 -3.3066 -1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9260 -2.5227 -2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2533 0.2961 1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4956 3.0571 -0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4948 1.6015 -2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1281 0.9733 -2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7784 0.0725 -2.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2279 -2.8594 -1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3671 -3.3681 -0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5821 -3.4783 -1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0711 3.2471 2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1102 3.5928 -1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 1 33 1 0 0 0 0 2 33 2 0 0 0 0 3 26 1 0 0 0 0 4 15 1 0 0 0 0 4 23 1 0 0 0 0 5 18 2 0 0 0 0 6 32 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 9 57 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 15 2 0 0 0 0 13 24 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 26 1 0 0 0 0 16 28 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 29 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 20 22 2 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 25 30 1 0 0 0 0 26 27 2 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 M END > 57515265 > 1 > 1 46 13 28 57 31 42 67 21 11 15 50 55 47 32 64 41 43 45 63 54 16 2 17 19 39 23 7 36 6 52 4 38 62 51 5 34 65 59 26 68 49 35 33 30 56 48 10 44 22 40 58 53 18 66 27 60 14 61 20 12 8 25 24 3 29 37 9 > 39 1 -0.24 10 0.44 11 0.41 12 -0.14 13 0.12 14 -0.14 15 0.08 16 0.27 17 0.27 18 0.57 19 -0.15 2 -0.38 20 -0.15 21 -0.15 22 -0.15 23 0.34 24 -0.15 25 0.03 26 0.19 27 -0.15 3 -0.19 30 -0.18 31 0.12 32 0.62 33 0.58 4 -0.36 42 0.15 43 0.15 44 0.15 45 0.15 48 0.15 49 0.15 5 -0.57 56 0.15 57 0.37 6 -0.57 7 -0.48 8 -0.81 9 -0.49 > 8 > 10 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 cation 1 9 donor 5 1 9 31 32 33 rings 6 12 14 19 20 21 22 rings 6 13 15 24 25 26 27 rings 6 4 7 13 15 18 23 rings > 33 > 0 > 0 > 1 > 0 > 0 > 1 > 6 > 036D9D0100000001 > 85.3952 > 50.78 > 10190206 1 18190203298731405740 10256941 240 15752035503343514041 10675989 125 18335423495164896672 10815517 723 16678637257814540707 1100329 8 17833830465371276944 11513181 2 18269568138734450910 12100795 323 16750991235087502433 12355185 1 17763138546960019693 12788726 201 18409728435103671344 13383668 90 15977853927553684852 13402501 40 18044367460123832157 1361 2 17980751963957119343 13773456 30 17259612068586402873 14537116 161 18265873827943362181 14681490 219 18411140246883451325 15210252 30 17895760728388882100 15297060 5 16761678999099603577 15351339 4 18262784182730901345 15968369 153 18340764820000874209 16988056 13 18124032600873895301 17909252 39 18270953566445598482 20567600 299 18051695743614180073 20737093 15 17109568911305475941 20764821 26 18264775358905902953 21133410 62 17248646158381908213 21344244 181 16831791548188215542 21860390 5 18124875908848539647 238918 7 17836624680784171480 3388396 114 18411425041690722564 354706 35 17039771332920055405 4066623 53 18409444800111592102 4403749 210 16035755674625716825 44426695 316 17251742361333794077 513532 50 18198892785383772474 57527358 35 15624568772738204704 6004065 56 18053938738750124816 6287921 2 15603982208045387089 86090 222 17752751701161943275 > 647 9.7 7.82 1.78 7.89 10.44 -0.03 -7.35 6.61 3.76 -1.81 0.08 -0.33 -0.39 > 1373.94 > 367.3 > 2 5 10 $$$$