58169017 -OEChem-03282419183D 68 71 0 0 0 0 0 0 0999 V2000 -4.2986 1.6598 -0.0407 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7758 0.3977 -0.2729 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4606 2.4790 -0.3265 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8601 -1.5481 -0.0684 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8612 -0.0842 -0.2734 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5689 -3.3956 0.3207 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5337 -0.5419 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3271 0.1004 -1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1147 -1.1654 0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1935 -0.9064 -1.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9736 -2.1650 0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5950 0.4861 -0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4299 -2.0740 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4918 -1.1929 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1039 0.5667 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7790 -1.7010 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8348 -3.8530 0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9622 -3.0552 0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2906 -0.1637 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1421 1.9388 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9291 -0.8200 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5153 0.4781 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 -1.3880 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5535 1.8502 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3668 2.5806 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4471 -0.3574 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7727 -0.3244 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8529 2.5592 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0057 -0.0704 -1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9013 0.3090 1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0186 0.8824 -1.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9143 1.2619 1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4729 1.5486 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3209 2.6425 0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6916 3.0657 0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9231 -1.3258 -1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9512 0.9417 -0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6156 0.5130 -2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9663 -1.6693 1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7959 -0.3778 1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 -0.3781 -1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4918 -1.6782 -2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3286 -3.0474 0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6457 -2.4987 1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9258 -1.0855 -0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3256 -0.1352 -0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9230 -4.9159 0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9358 -3.5159 0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2567 -1.2335 -0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2667 2.5698 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5058 -2.1555 -0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4331 -1.8728 1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3799 3.6503 0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5686 -1.3820 -0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4154 0.0390 -0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3174 -0.2757 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4823 2.4682 -0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3858 2.1526 1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7072 3.6294 0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6585 -0.5811 -2.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4677 0.1003 2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4496 1.1020 -2.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2183 1.7785 1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9054 3.4113 1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4466 1.7068 1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1134 2.3115 -0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6283 3.9992 -0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3758 3.2112 1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 21 2 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 45 1 0 0 0 0 6 13 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 11 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 46 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 19 22 1 0 0 0 0 19 49 1 0 0 0 0 20 25 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 27 1 0 0 0 0 23 26 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 25 53 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 31 1 0 0 0 0 29 60 1 0 0 0 0 30 32 2 0 0 0 0 30 61 1 0 0 0 0 31 33 2 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 M END > 58169017 > 1.4 > 5 29 64 59 28 10 44 6 37 63 83 78 62 85 30 22 90 23 69 87 49 70 47 34 24 88 32 92 86 15 60 45 50 14 61 38 42 40 55 25 51 65 82 89 9 73 33 7 52 20 57 79 95 68 72 76 21 54 71 80 36 26 75 58 12 19 91 31 16 2 11 39 27 77 53 81 35 17 66 84 8 41 3 93 67 94 48 13 74 46 18 4 43 56 1 > 43 1 -0.57 10 0.37 11 0.37 12 0.57 13 0.41 14 -0.15 15 0.12 16 0.09 17 0.16 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.42 22 -0.14 23 0.2 24 -0.14 25 -0.15 26 -0.14 27 0.14 28 0.14 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 0.28 4 -0.84 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 53 0.15 6 -0.62 60 0.15 61 0.15 62 0.15 63 0.15 7 0.06 > 10.2 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 3 4 6 13 cation 6 15 19 20 22 24 25 rings 6 26 29 30 31 32 33 rings 6 4 7 8 9 10 11 rings 6 6 13 14 16 17 18 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 037796B900000005 > 116.994 > 45.672 > 10 15 17676206870820960590 10055352 69 18273210928748087673 10165383 225 18408603664831360334 10533779 47 15936970730240366755 10930396 42 16515399681830966541 11061554 47 18408601457097292997 11374522 155 18260271888212577940 11408170 108 11458693998504526208 11409948 8 18186812400739589099 11421887 21 18202291277985661272 11421887 45 18269258206043759296 11578821 258 18338795603693411589 11607047 141 17968933077880314410 11973864 47 18341887541183440514 12013929 94 18412546544775328719 12089408 11 18272366439647134375 12539765 74 18201721691617009407 12592606 108 9295282846755228871 13530399 1 18129105525088806889 13947947 74 18201998841671877048 14026016 60 15410345343357369524 14251920 17 18411417337231250685 14359421 15 11527956638438065868 14617042 71 18411420609147530373 14849402 71 18410576163702657793 15065858 18 17458342997739108663 15152005 290 18410573994495987094 15347590 135 16805318864492660645 155225 1 18412825807068045152 15840311 113 18334862680348454438 15890870 6 18411981377890224136 16087824 20 18410856577843857168 1754911 235 17846495924927628853 17686467 74 18261114068087642689 18603816 31 12324538566792756121 19301679 30 11747209130988118538 19302320 297 18040435521256015628 19315958 150 18335144138251056803 20105231 36 12751228226237833525 20156587 128 15769788922929128410 20505436 4 18272926111797399543 20609170 114 17750240360970288131 20766409 102 18270963441599746929 20982279 24 12103552148547491805 21057603 199 8790589409105425133 21102433 48 12035743024643156649 212700 22 12035445034678312289 21895431 317 10159712265874545660 23523787 8 16128655271845370566 23523788 1 12901811789469590818 23528940 14 8790620200131807524 23576562 1 16342836868391545425 24771293 8 18187365420406881447 25242607 90 8574429790764540918 25269216 80 17060041689135497567 3418910 222 17917150490832137537 353859 58 10374500767360835092 3711267 37 18271255962208592897 3918712 181 18411978083940809328 3991529 128 17167867496390267420 4073 2 18260272919891251003 44280117 145 18269271443095724215 44389302 135 12107789597420410817 4516262 110 18343585118485911878 45270241 37 18129666283427258751 45377200 153 15984808377807773807 4760202 170 17203323473357655216 5028188 123 17846493764680405231 54583773 228 18342458145564719467 5470011 282 14333118715715613746 57303763 39 17988922328544345599 5758199 1 18408603651756716815 5776283 40 18342174483569175073 59682541 35 17895198792590690947 6081469 158 12103842350153766955 6204607 403 18270967847660933281 6673363 416 18131633409341408593 9937071 3 12179844987649206377 > 687.73 44.61 3.66 0.97 7.53 0.93 -0.14 -53.08 3.82 -4.39 0.89 -1.15 -0.05 -0.12 > 1471.577 > 379.7 > 2 5 10 $$$$