60553399 -OEChem-05082403183D 59 61 0 1 0 0 0 0 0999 V2000 -1.3281 0.4407 -1.2011 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5082 2.1702 -0.4798 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.6226 3.2921 -0.4054 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9914 0.6309 1.5729 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4779 0.3101 0.2038 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3438 -0.7524 0.7881 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4026 -2.6362 -0.3808 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2548 2.2086 -0.4368 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5591 0.4437 1.8005 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2254 1.3037 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6894 -0.6606 1.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7182 1.5564 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1974 -0.4728 1.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0799 -0.7643 0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3161 0.2671 3.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7517 0.2063 -0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2211 -1.0321 -0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5520 1.3413 -0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9392 -0.1413 -0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4910 -1.1355 -1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8219 1.2379 -1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4229 -0.1940 -0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2914 -0.0006 -1.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1047 -1.4105 -0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1352 1.0052 -0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4986 -1.4278 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5291 0.9880 -0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2108 -0.2285 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6182 -3.5913 0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4651 -2.9543 -1.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0134 1.3479 1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8397 0.7266 -0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7154 2.2749 0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5399 -1.1803 2.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3847 -1.3406 0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8440 1.9783 -0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0784 2.2963 0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6190 0.0469 2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6643 -1.4639 1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5125 -0.8154 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2943 -1.7112 1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7458 -0.6574 3.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7326 1.1074 3.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7596 0.2371 3.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 -1.1935 1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6073 -1.9257 -0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2250 2.3189 -0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8555 -2.0991 -1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4467 2.1208 -1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2801 -0.0812 -1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5827 1.9419 -0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0454 -2.3666 -0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2959 -0.2803 -0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8056 -4.3247 0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5546 -4.1374 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6590 -3.0913 1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6343 -3.9764 -1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4337 -2.8948 -1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5728 -2.2910 -2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 8 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 6 45 1 0 0 0 0 7 24 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 27 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 46 1 0 0 0 0 18 21 2 0 0 0 0 18 47 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 50 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 M CHG 2 2 -1 8 1 M END > 60553399 > 1.2 > 1 99 37 152 31 129 4 36 51 30 149 64 139 77 21 84 112 44 100 34 12 113 93 114 108 117 40 69 121 151 35 54 57 124 27 128 109 96 15 73 43 120 110 79 3 74 127 98 153 81 131 52 147 135 68 103 111 82 19 83 50 136 85 92 140 137 67 29 143 134 2 13 118 122 48 28 76 47 11 61 90 59 80 146 91 46 150 144 86 18 55 41 22 97 62 138 154 38 115 32 105 10 107 104 95 130 65 39 88 106 49 33 101 20 75 145 14 42 116 7 71 72 26 126 60 66 123 9 70 119 125 53 102 6 17 87 5 94 45 63 25 8 78 58 16 89 56 23 132 133 142 24 148 141 > 38 1 -0.57 10 0.27 11 0.27 12 0.37 13 0.37 14 0.3 16 0.1 17 -0.15 18 -0.15 19 0.54 2 -0.52 20 -0.15 21 -0.15 22 0.09 23 -0.15 24 0.1 25 -0.15 26 -0.15 27 0.13 28 -0.15 29 0.37 3 -0.52 30 0.37 4 -0.81 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.73 7 -0.84 8 0.91 9 0.27 > 9.2 > 11 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 cation 1 5 cation 1 6 donor 1 7 cation 6 16 17 18 20 21 23 rings 6 22 24 25 26 27 28 rings 6 4 5 10 11 12 13 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 039BF8B700000001 > 118.1737 > 55.905 > 10 15 12035451644843223144 10369192 42 15285360608783812827 10391435 84 17632571691659319818 106641 1 8646478614663911980 10670039 82 18410287004850041805 10674148 151 18260266339858226664 11200772 48 18334581273737922514 11273773 118 18340498789863385185 11273773 46 17989213603454563118 11646440 116 14851605484130236486 11796584 16 18201993352914681850 12760667 363 16415487051551323258 13177829 20 9007053557224877428 13690498 29 18199746028314838495 13757389 114 18410006646712112159 13782708 43 17273405291675228207 13911987 19 14996548642805665995 14840074 17 16950554481145927735 15183329 4 18412829058336942528 15188451 53 11239994555485511088 15230672 131 18413105031329568334 15297060 5 18201440208646248433 1577012 14 17894624842513959105 16992727 255 18408608076279432678 1768 4 14779557807208562284 18608769 82 7997964661383300661 19304144 158 17769356555592622288 20505436 4 17822286856464290315 21130935 74 10231490592580172804 21315764 119 18341616997225194646 21772528 278 16660364787768350019 21792961 116 17917999355950915298 23198884 109 18335141998739495896 23522609 53 17895198753308828836 23559900 14 17845927558308382145 23576562 1 18263081179329263909 2838139 119 16298658478312880526 3004659 81 18202281429435169106 38570 142 17749108872355691009 4073 2 18187368770186362586 4098825 35 18411139130350379076 4107672 100 18411419518599987623 5265222 85 18341049743424924774 5470011 282 17988936596071742628 5758199 1 16732986409611600633 59682541 35 13551484661020845993 6697151 62 16128361680100551690 9689198 14 17822016371644290025 > 574.87 23.3 2.74 1.79 21.68 0.91 -1.48 -6.07 13.37 -5.96 0.63 1.6 0.11 0.83 > 1211.597 > 323.7 > 2 5 10 $$$$