68627776 -OEChem-05112408573D 57 61 0 0 0 0 0 0 0999 V2000 3.6461 0.0672 -1.0072 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7576 -2.6553 -0.8457 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7374 0.5217 1.2770 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7819 1.5465 0.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5575 0.7390 0.9169 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1372 3.4696 0.2316 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2356 -1.5842 0.4921 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2494 0.9972 2.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0512 -0.0750 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1680 2.0543 1.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8585 0.9458 -0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6435 -0.4471 1.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9570 2.1588 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8907 -0.4569 1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8646 1.3827 -0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7148 0.7920 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0325 1.9911 -1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1607 -0.3782 -0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3718 -1.6277 -0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 4.0265 -0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2538 3.3378 -0.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4364 1.9767 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5984 -0.8649 -0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3143 -0.3681 -1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5893 1.9897 -0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0265 0.8206 -1.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9130 -2.1752 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3345 -2.4298 1.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8544 -3.1388 -1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6975 -3.6479 1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2174 -4.3569 -1.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6391 -4.6115 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8519 0.1601 2.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2586 1.4500 3.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7756 -0.4272 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5451 -0.9437 0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9392 2.3096 2.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5995 2.9671 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2477 1.7433 -1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3649 0.4492 -1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2075 -1.4485 1.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9539 -0.1218 2.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2339 1.5860 1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7743 1.4314 -1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4083 5.0788 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1558 3.8334 -1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1079 2.8952 0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0518 -0.4979 0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4064 -0.9939 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6712 -1.2672 -1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1476 2.9128 -0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9243 0.8364 -2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3695 -1.6847 1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2993 -2.9514 -2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2454 -3.8452 2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1710 -5.1070 -1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1425 -5.5597 0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 23 1 0 0 0 0 2 19 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 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 14 1 0 0 0 0 5 16 1 0 0 0 0 5 43 1 0 0 0 0 6 13 1 0 0 0 0 6 20 2 0 0 0 0 7 14 2 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 22 2 0 0 0 0 17 21 2 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 25 1 0 0 0 0 22 47 1 0 0 0 0 23 27 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 53 1 0 0 0 0 29 31 2 0 0 0 0 29 54 1 0 0 0 0 30 32 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > 68627776 > 1.2 > 1 110 116 78 86 96 41 73 111 59 118 11 93 71 112 47 34 61 102 70 72 117 64 20 81 48 98 62 115 82 65 35 17 90 27 67 119 74 77 33 44 49 100 42 16 69 46 66 105 79 107 58 103 57 104 8 6 25 109 80 45 101 68 85 84 56 108 29 52 4 92 3 97 21 89 76 60 28 94 36 30 39 22 14 88 120 114 83 113 40 13 54 43 7 23 2 75 87 24 18 53 10 37 26 15 5 106 55 91 9 50 99 38 95 19 12 31 51 32 63 > 45 1 -0.36 10 0.37 11 0.37 12 0.33 13 0.41 14 0.44 15 0.08 16 0.1 17 -0.15 18 0.09 19 0.69 2 -0.57 20 0.16 21 -0.15 22 -0.15 23 0.42 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 -0.81 30 -0.15 31 -0.15 32 -0.15 4 -0.84 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.55 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.62 7 -0.66 8 0.27 9 0.27 > 7.2 > 12 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 5 donor 1 6 acceptor 1 7 donor 6 16 18 22 24 25 26 rings 6 27 28 29 30 31 32 rings 6 3 4 8 9 10 11 rings 6 5 7 14 16 18 19 rings 6 6 13 15 17 20 21 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 04172D4000000001 > 113.7656 > 60.96 > 10675989 125 18335704918770915496 10721379 63 18041272167403665322 10974685 15 17624118804181417690 11069576 57 18272657805532490950 11434127 23 17607530429267000298 11621639 179 17752201683144450821 11719270 70 18340484560805622528 12422481 6 7925092307849565598 14068700 675 17984139258671756490 14068700 686 18119814861500694363 14675020 138 18271514416772085472 15001296 14 18334853888339441439 15003188 33 18411982434336458953 15082195 135 18412824659715691474 15183329 4 18338516344554633349 15250474 111 18272371962230986083 15664445 248 18263360309559773202 15950262 2 15432321449744353852 16989378 47 17344376405047331358 17138139 8 17557983128648315430 20511986 3 18059848497938252244 21133410 171 17102255002273939442 21987483 16 9871163070248071197 22393880 68 18201157775384680969 23559900 14 18200580428970097819 3004659 81 18341047393909099794 3882209 13 17900811653432974346 4058900 60 18262531415289099860 4073 2 18261959660336067717 4098825 35 18410015459937510979 46194498 28 18261948562119495487 5951187 136 15430620414803700374 59682541 52 18339632357446806309 > 621.9 16.45 5.55 1.57 25.5 3.05 0.54 -4.32 -8.3 -11.36 -0.75 0.2 0.03 -0.48 > 1359.294 > 334.2 > 2 5 10 $$$$