60160443 -OEChem-05102407083D 50 53 0 1 0 0 0 0 0999 V2000 -1.8478 -1.3821 -0.3242 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7365 0.0866 1.4557 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4383 -2.5642 -0.9537 N 0 0 2 0 0 0 0 0 0 0 0 0 3.7374 3.4009 0.4655 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5023 -1.7569 -0.1211 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0007 -2.6524 -1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3305 -2.5483 1.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4549 -0.5436 -0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0971 -3.1063 1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8026 -3.5281 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7396 -1.2176 -0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7839 -0.1441 0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3510 -0.4426 0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9007 0.3166 -1.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3811 0.8596 1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9371 -0.6220 -0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4333 1.7557 -1.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9258 2.2980 0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1244 2.7184 -0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2134 0.7661 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1132 1.0264 0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5755 1.8217 -0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3382 2.3491 1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8695 3.1090 -0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2272 -2.2372 -2.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4000 -3.6722 -1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0365 -3.3900 1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6060 -1.9533 2.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5845 -0.0130 0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0901 0.1529 -1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6977 -2.3237 1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0752 -3.9467 2.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8890 -3.5577 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4877 -4.5368 -0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3241 -1.0924 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9565 0.2531 -1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3564 -0.3427 -1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1548 0.5757 2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4746 0.8267 1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8164 -1.2056 -0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3470 1.8148 -1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6371 2.0583 -2.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4877 2.9731 1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8693 2.4106 1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1969 2.7555 -0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7316 3.7307 -0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6290 0.2285 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8776 1.6663 -1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0304 2.6055 1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4012 3.9673 -0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 23 2 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 16 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 22 24 2 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 M END > 60160443 > 0.8 > 3 18 43 26 76 65 63 20 89 23 69 28 54 21 73 40 80 64 66 77 82 17 87 39 38 15 50 41 9 58 61 42 22 19 49 71 12 44 67 86 47 81 16 14 13 1 27 46 70 68 5 84 37 55 85 6 83 88 25 30 52 33 45 36 51 7 11 53 31 35 57 59 75 48 62 74 56 8 34 29 72 24 32 78 10 4 79 60 2 > 22 1 -0.43 10 0.37 11 -0.04 12 0.06 13 0.66 16 -0.18 2 -0.57 20 0.03 21 -0.15 22 -0.15 23 0.16 24 0.16 3 -0.84 4 -0.62 40 0.15 47 0.15 48 0.15 49 0.15 5 0.28 50 0.15 6 0.37 8 0.14 > 6.2 > 6 1 2 acceptor 1 3 cation 1 4 acceptor 6 12 14 15 17 18 19 rings 6 4 20 21 22 23 24 rings 8 3 5 6 7 8 9 10 11 rings > 24 > 0 > 1 > 1 > 0 > 0 > 1 > 1 > 0395F9BB00000003 > 78.1155 > 30.447 > 10670039 82 18048050850163808084 10928967 22 8286210469231927992 11370993 70 18411696633937375436 11456790 92 16959013883372007945 12107183 9 18337374046921844488 12422481 6 18045474471118019928 12549972 3 17533518750027058011 12596602 18 14491060244777242781 12633257 1 16370731443416625781 12769317 202 18341609287416364072 12788726 201 17469609967423019018 12925494 130 18120942703271806145 12978246 48 18336829821992566237 13103583 49 12613025038152122693 13134695 92 17904197031758351222 13583140 156 17676196983652946475 13590594 115 17763750888567566058 13878862 14 17899122820689003493 13965767 371 18187637020884636396 14251764 38 18410291445023351325 14466204 15 18335693893916660648 14848178 96 18412826880250933820 14932701 244 16913103078925460229 14957384 54 18265040509329321000 15475509 84 17106212088676154698 17980427 23 17769638824546964043 20567600 299 18126000460125523892 21401589 2 18268712886128052944 21475661 188 18335701620019474756 21524375 3 18339361980022334807 21731228 192 18262235646323669898 21860390 5 18127414445158561414 21864079 5 18128822937144996033 22122407 14 17765171471051334897 22749437 52 18412547647263021428 23559900 14 18054790585537322547 238918 7 18116693163290533900 3187 122 17540819829210389779 376196 1 18202281446372289086 394222 165 18411978044473934970 469060 322 17976836598724045339 474 4 18411703200773072283 5895379 119 17197419932395292385 5939293 188 18122626041775639510 633830 44 18060150833365599109 7399639 24 18335713775330881979 7808743 9 17905898333346075572 79837 15 18189335843237339226 84936 182 18341612581502922568 9981440 41 18339357590671351402 > 472.21 9.01 4.65 1.39 4.32 0.36 0.08 -9.65 0.93 -3.7 0.36 0.49 0.12 0.58 > 1015.362 > 257.2 > 2 5 10 $$$$