53465486 -OEChem-04252400223D 60 63 0 1 0 0 0 0 0999 V2000 -2.5879 -0.5103 -1.5165 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9606 -3.6286 1.6775 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6949 -0.1092 -0.8019 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5776 -1.1587 -2.3461 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3456 -0.0234 -2.0714 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2347 -1.5227 -0.1877 N 0 0 2 0 0 0 0 0 0 0 0 0 3.5881 0.1847 0.0194 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1740 -2.5653 -0.3723 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0244 0.0676 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3984 -1.9924 0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7751 1.2880 -0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5693 -1.2109 -0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8051 -3.1267 1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8991 -2.5809 1.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2805 1.0884 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0861 -1.2718 -0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 -3.6648 -1.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3735 0.8274 -0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9753 1.0989 0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6622 1.6981 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 1.2547 0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 1.5467 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7458 1.0018 -0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3230 2.7429 0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6055 0.6068 1.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0390 2.0486 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7666 0.7527 1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3332 2.1944 -0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4066 2.0468 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6952 2.9173 0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2774 -2.0841 -0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2152 -0.0167 1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9505 -2.7475 0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0821 -1.1755 0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.4222 -1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4912 2.2071 0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3153 -1.2188 -1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1168 -2.1004 0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0925 -3.9521 0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3295 -2.3645 1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4363 -1.8217 2.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7379 -3.0111 2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8108 1.9246 -0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5835 1.0506 0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3843 -1.3686 0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4754 -2.1435 -0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8351 -3.2611 -2.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8295 -4.4129 -1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5183 -4.1859 -0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1532 -0.7329 0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1575 0.7430 2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4247 2.0973 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3306 0.3412 -1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7856 3.4317 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9562 -0.0137 2.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7324 2.5589 -0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4555 0.2565 2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6821 2.8189 -1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4752 2.1823 -0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2100 3.7307 1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 1 18 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 50 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 20 1 0 0 0 0 18 23 2 0 0 0 0 19 21 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 22 1 0 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 23 53 1 0 0 0 0 24 30 1 0 0 0 0 24 54 1 0 0 0 0 25 27 1 0 0 0 0 25 55 1 0 0 0 0 26 28 2 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 M END > 53465486 > 1 > 1 57 82 13 56 47 58 8 62 77 22 95 6 64 83 10 78 2 75 69 33 29 90 4 80 3 71 30 23 36 72 91 68 40 92 28 65 5 43 99 12 26 14 53 16 63 59 17 89 74 7 76 27 97 66 96 37 85 49 38 51 79 11 73 20 55 25 94 50 52 93 86 61 18 87 84 32 35 24 41 46 54 98 34 48 31 21 45 88 81 9 39 67 60 70 15 44 42 19 > 34 1 1.45 10 0.36 13 0.28 14 0.28 15 0.28 16 0.28 18 -0.01 19 0.41 2 -0.56 21 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.56 30 -0.15 4 -0.65 5 -0.65 50 0.36 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.85 60 0.15 7 -0.9 8 0.36 9 0.27 > 8.4 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 7 donor 6 18 20 23 24 29 30 rings 6 2 6 8 10 13 14 rings 6 21 22 25 26 27 28 rings 6 3 9 11 12 15 16 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 032FD18E00000001 > 69.3401 > 50.765 > 10369192 42 14418144993711035698 107951 10 18336264557415230063 11007060 377 18343017779097169601 11036077 3 18336265644173590969 11200772 48 18341896273046689664 11315181 36 17346880053137864448 11524674 6 17917990547025557318 12156800 1 16591447373601913691 12166972 35 12319154227252784361 12643181 29 18409448056171802874 12788726 201 17915738682914379304 13135754 10 17822586017931755035 14251740 79 18273211989061892225 14251757 5 18409726253450507344 14674994 50 16845000325143827894 14713325 29 18334018315278650931 14790565 3 18048879593593263929 14840074 17 17822011961029297508 15001296 14 18188769436684609498 15064986 266 18411427236846180772 15183329 4 18340763746116449288 15361156 5 18272087223512199564 15439362 3 17978795602180480913 15849732 13 18114186306754311277 16628084 112 18049158869973499522 18603816 31 17774424011452892990 19958102 18 18262231123991938134 23198884 109 18408884014505709192 23419403 2 17411950203763007999 23559900 14 17988348369302581888 249057 3 18410856560052090812 3383291 50 18271516581087741103 3411729 13 17910678658006347929 395649 100 18408042936404289334 4015057 19 17631714071630098264 404807 14 15045012636876794246 4058900 60 17972031445158352409 4073 2 18411416259332103568 469060 322 15791730844806825643 484985 159 18261111919744379491 5080951 261 18043505370457507032 5085150 59 17917137309361195150 5265222 85 18272650168896145308 58260988 521 18261128365780323729 59755656 520 18187928343836228616 70251023 43 17476066299754261983 7226269 152 17846217713519967009 > 587.8 15.05 4.05 1.6 37.18 3.24 0.12 -4.05 3.2 -5.19 -0.86 -1.55 0.93 0.3 > 1236.396 > 330.3 > 2 5 10 $$$$