22056040 -OEChem-04262405443D 72 78 0 0 0 0 0 0 0999 V2000 5.6339 1.2071 -0.0772 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3924 0.7449 -0.2374 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3590 -0.1652 0.5625 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3016 -1.4623 0.0868 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7503 -3.7213 -0.0421 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6470 -4.3127 -0.3101 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -4.2565 -0.3537 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0308 0.8728 0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0267 0.9069 -0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7149 -0.2947 1.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7043 1.8598 -1.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3586 0.6713 0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5901 0.9506 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2662 -0.2318 1.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1079 1.7152 -1.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7835 0.4880 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1604 1.5933 -0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3114 -1.0266 0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 -0.5980 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6314 -2.4532 0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0248 -1.5935 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7268 -3.4312 0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3251 -3.0288 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7533 -2.7652 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0492 -3.0740 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1751 -2.1128 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3468 -2.9006 -0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2489 -0.7359 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6011 -2.3285 -0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5172 -0.1493 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6788 -0.9359 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4261 1.9535 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7565 3.4165 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9999 4.0313 1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8169 4.1441 -1.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3074 5.3912 1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1244 5.5042 -1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3697 6.1276 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9327 1.8094 0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1544 0.0244 -1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1403 1.7956 -1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3268 -0.2774 2.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8896 -1.2532 0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0434 1.8820 -2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6159 2.8253 -0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3074 1.5670 1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1919 -0.2012 1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4024 1.8968 0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9040 0.9130 -1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0556 -1.1006 2.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1171 0.6569 2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3348 2.5798 -2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1472 0.8272 -2.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8705 -0.4861 -0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4899 0.4823 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2419 2.5463 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1415 1.3867 -1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 0.4474 0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6811 -2.7321 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9950 -4.4771 0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1293 -5.1783 -0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5639 -4.9679 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3376 -0.1676 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4992 -2.9300 -0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 -0.4555 -0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7636 1.7777 -0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8979 1.6878 0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9568 3.4671 2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6304 3.6686 -2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4991 5.8766 2.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1737 6.0776 -1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6095 7.1863 0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 1 32 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 18 1 0 0 0 0 4 21 2 0 0 0 0 4 24 1 0 0 0 0 5 23 2 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 25 1 0 0 0 0 6 61 1 0 0 0 0 7 27 1 0 0 0 0 7 62 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 39 1 0 0 0 0 9 13 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 14 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 15 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 16 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 17 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 17 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 58 1 0 0 0 0 20 22 2 0 0 0 0 20 59 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 22 60 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 28 63 1 0 0 0 0 29 31 2 0 0 0 0 29 64 1 0 0 0 0 30 31 1 0 0 0 0 31 65 1 0 0 0 0 32 33 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 34 68 1 0 0 0 0 35 37 2 0 0 0 0 35 69 1 0 0 0 0 36 38 2 0 0 0 0 36 70 1 0 0 0 0 37 38 1 0 0 0 0 37 71 1 0 0 0 0 38 72 1 0 0 0 0 M END > 22056040 > 1 > 1 34 37 55 40 54 5 47 45 26 36 4 17 39 44 6 42 31 19 61 46 7 41 56 10 14 9 53 51 60 16 48 25 18 27 59 22 30 2 49 21 15 35 50 38 52 33 20 13 58 32 43 29 28 12 24 23 57 8 62 3 11 > 46 1 -0.36 11 0.27 12 0.27 13 0.37 14 0.37 18 0.1 19 -0.14 2 -0.81 20 -0.15 21 0.44 22 -0.14 23 0.44 24 0.34 25 0.07 26 0.03 27 0.1 28 -0.15 29 -0.15 3 -0.84 30 0.08 31 -0.15 32 0.42 33 -0.14 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.62 5 -0.62 58 0.15 59 0.15 6 -0.5 60 0.15 61 0.4 62 0.4 63 0.15 64 0.15 65 0.15 68 0.15 69 0.15 7 -0.5 70 0.15 71 0.15 72 0.15 8 0.27 > 7.8 > 14 1 1 acceptor 1 2 cation 1 3 cation 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 5 4 5 21 23 24 rings 5 6 7 25 26 27 rings 6 18 19 20 21 22 23 rings 6 2 11 12 15 16 17 rings 6 26 27 28 29 30 31 rings 6 3 8 9 10 13 14 rings 6 33 34 35 36 37 38 rings > 38 > 0 > 0 > 1 > 0 > 0 > 1 > 8 > 01508C6800000001 > 129.9261 > 72.946 > 10675989 125 18411982499051073512 11059845 2 17694195062500780944 11297010 23 18271811185837628654 11374522 174 18044950206014895692 11386260 185 18271250400695209358 11828042 226 18339931502025000217 12655387 17 14779531393223359709 12888983 3 18041831827903657773 12925494 130 18337111271394008986 13008946 282 18043233661635541506 13944108 23 18336836385883769236 14068700 686 17978800330939506082 14747282 540 18261397767831423332 14937079 2 18410578344548544345 150020 25 18115311069185598303 15320295 198 18334303049802937198 15439362 3 18410291458040050608 15530121 191 18187640255723693365 16087824 20 18410013235703510366 16758388 162 18115581548392267866 19053607 189 18124026000068720928 19302320 297 18408035226584636952 19304671 126 17774176733054207076 19309040 13 18127690642058490620 19315958 150 18337391646791293013 20580484 21 18410293579891603645 21057603 323 17763476011979603110 21133410 127 17975418233288479756 21772523 7 18042943477530882453 23522609 53 17560255630969064161 23569914 2 16051798511679823336 3146122 72 18408599237548415621 4408954 64 17389352980959984904 4567818 161 18339355370869422749 4625314 4 18409730634886887395 4760202 170 18193266404370395357 5047190 47 18413387648461338464 550186 72 17114102725826883670 57634706 306 18334571348353272731 58902169 19 17988915635328682334 6176135 31 18338790230419792416 9961470 85 18336550520331993908 > 746.27 28.87 7.96 1.1 66.85 8.75 -0.07 24.87 4.43 -24.31 0.22 1.16 0.94 3.07 > 1650.108 > 399.8 > 2 5 10 $$$$