69719944 -OEChem-05102420543D 60 64 0 0 0 0 0 0 0999 V2000 5.0969 0.9876 2.9384 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 -1.3788 0.3508 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0972 -3.8293 0.9230 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6616 1.4915 -0.9018 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1877 0.3446 -2.9039 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6460 2.8321 1.6918 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0773 0.0203 0.7151 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0770 0.6153 1.3868 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5938 -1.4861 1.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9714 -2.6474 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4906 -2.5451 1.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 -3.6680 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2063 -0.2205 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9434 -4.8460 0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0294 0.5645 -0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1514 0.1447 1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6939 -5.0579 2.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0548 0.2113 -2.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7979 1.7146 -1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9197 1.2949 0.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7428 2.0800 -0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2568 0.6568 -1.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4356 -0.6073 -3.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9056 1.6761 1.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5063 -0.9505 -4.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8940 1.6704 -0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7808 -0.4531 -3.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7909 0.5996 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0030 0.8328 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2040 2.9125 0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3369 2.0594 1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4254 3.1254 0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6230 1.8557 1.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1092 -0.5238 1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2028 -1.7458 2.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7322 -3.0354 0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4614 -2.5066 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2050 -2.1939 0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0268 -2.6208 2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2863 -4.6251 -0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1730 -3.3501 -1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6539 -4.5903 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4754 -5.7989 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2902 -0.4745 1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0108 -5.1726 2.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3973 -4.2478 2.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2878 -5.9765 2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6727 2.3385 -2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3030 2.9840 -0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4523 -0.9832 -3.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0217 2.2096 -0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7808 -1.5867 -4.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5430 -0.6915 -4.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5687 -0.3772 -0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4972 3.7370 0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5588 3.4460 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3454 3.1159 2.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6555 4.0957 1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1910 -0.9501 0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2474 2.5615 2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 2 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 4 22 1 0 0 0 0 4 26 1 0 0 0 0 4 51 1 0 0 0 0 5 22 1 0 0 0 0 5 27 2 0 0 0 0 6 24 1 0 0 0 0 6 56 1 0 0 0 0 6 57 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 59 1 0 0 0 0 8 33 2 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 21 2 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 21 49 1 0 0 0 0 23 25 2 0 0 0 0 23 50 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 30 1 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 31 2 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 33 1 0 0 0 0 32 58 1 0 0 0 0 33 60 1 0 0 0 0 M END > 69719944 > 1 > 1 14 76 26 93 72 48 36 16 90 56 63 2 65 74 85 10 51 92 78 43 70 66 97 59 61 13 89 86 33 40 77 80 98 35 5 9 53 22 62 57 24 91 8 32 49 20 60 52 7 46 27 19 41 50 38 3 15 83 68 55 81 12 39 37 58 6 28 64 79 29 69 84 94 23 71 25 67 11 96 4 42 95 88 18 47 75 21 17 45 34 54 31 82 44 30 73 87 > 43 1 -0.57 10 0.37 11 0.27 12 0.27 13 0.1 14 0.27 16 -0.15 19 -0.15 2 -0.84 20 0.09 21 -0.15 22 0.41 23 -0.15 24 0.54 25 -0.15 26 0.1 27 0.16 28 -0.15 29 -0.15 3 -0.81 30 -0.15 32 -0.15 33 0.14 4 -0.6 44 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.4 52 0.15 53 0.15 54 0.15 55 0.15 56 0.37 57 0.37 58 0.15 59 0.27 6 -0.8 60 0.15 7 0.3 8 -0.71 9 0.37 > 7.2 > 14 1 1 acceptor 1 2 cation 1 3 cation 1 4 cation 1 4 donor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 5 7 8 29 31 33 rings 6 13 15 16 19 20 21 rings 6 2 3 9 10 11 12 rings 6 26 28 29 30 31 32 rings 6 5 18 22 23 25 27 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 20 > 0427D78800000001 > 118.3847 > 71.141 > 10074138 170 18120072121277860922 11093857 51 17534658960918853055 11421498 54 17699530870831175063 11582403 64 17846492638903120298 1200032 147 17203058412542870553 12035758 1 18190728762173441498 12156800 1 17901416659004148374 12166972 35 11746944165876035433 12422481 6 17603576409422739753 12655364 131 17474614605340273098 12655364 74 16834311096427405008 12788726 201 17252057276651778247 13583140 156 18051123697136791325 13692114 37 18411419535416509387 14028597 1 18126538302275074951 14150022 121 17759791942734324528 14863182 85 17970087585709168327 14955137 171 17556582037502194638 15219462 58 17830446189919091901 15297060 5 17902271903283796843 15324884 4 17098307850366695574 15338160 23 17978504570848782936 15968369 153 17123938904728936784 16114785 44 17557408084209133810 17974551 9 17398114846423173385 18681886 176 17534380869863837829 19319366 153 18200016374650808321 1979834 28 17969240970720190705 20775530 9 16815468229281307651 21315764 371 18338816545625834113 21756936 100 18199456835703727632 22121540 332 18271539692480678782 23559900 14 17973171625689113973 244849 19 17987259848843834118 25222932 49 18342461448426173167 3380486 145 16662311026676531548 3552219 110 17102277413723622464 469060 322 16372664453878172706 5252454 2 15697990796118532757 550186 7 18057333992228721390 563151 248 17988626485936035342 563151 74 18046601457382965533 57527452 28 14654317509555026204 59444896 2 16954244601029475284 59755656 520 18410283736363878016 6287921 2 18117570530825261955 > 638.39 9.66 5.22 3.47 5.72 8.49 -4.05 -11.01 9.34 1.19 3.82 -1.88 0.47 1.31 > 1405.186 > 343.2 > 2 5 10 $$$$