154257 -OEChem-09272321033D 69 73 0 0 0 0 0 0 0999 V2000 -2.7351 2.2499 0.7044 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7687 3.5689 -1.4660 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2457 -5.7059 0.2847 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9918 0.9976 -0.4883 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1931 0.0111 0.6521 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6540 0.8232 0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8848 1.4195 -1.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0140 0.1186 0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4500 0.2026 -2.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1313 -1.0500 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5197 -0.5907 -1.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8563 1.9111 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8242 1.3410 0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2622 -1.0235 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0331 1.0276 0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1755 -0.6779 -1.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6716 0.6181 -0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 0.0434 1.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9927 0.6264 1.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4815 -2.2354 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2830 2.2653 0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6056 1.4848 -1.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5748 -1.5000 -2.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5046 1.7137 0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8935 1.7909 0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1609 0.0074 2.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8655 2.7259 -0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2133 3.1082 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3594 2.3364 0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4137 0.5530 1.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9922 -3.3127 0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2242 -2.3170 -0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2399 -4.4804 0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4718 -3.4847 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9797 -4.5664 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7818 1.7872 1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0120 0.2040 1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3241 1.9907 -2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6796 2.0886 -1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8098 0.8482 0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1923 -0.2543 1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8842 0.5454 -3.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6279 -0.4717 -2.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9253 -1.7155 0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2100 -1.6433 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7685 -1.4750 -2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4380 0.0077 -1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3593 2.0548 -1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1736 2.9104 -0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2242 1.2298 1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5051 0.3619 0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2601 -0.9765 2.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8365 0.6304 2.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7893 2.5749 1.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1221 1.1983 -2.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0946 -0.9084 -3.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2451 -2.3058 -2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7009 -1.9500 -2.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7480 2.3209 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0972 -0.8969 2.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4223 4.0738 0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 3.2441 -0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2837 0.0555 2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9726 -3.2605 1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8148 -1.4824 -1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6468 -5.3160 1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5093 -3.5453 -1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8293 4.3794 -0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7493 -6.3488 0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 24 1 0 0 0 0 2 27 1 0 0 0 0 2 68 1 0 0 0 0 3 35 1 0 0 0 0 3 69 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 9 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 10 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 11 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 16 2 0 0 0 0 14 20 1 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 31 2 0 0 0 0 20 32 1 0 0 0 0 21 28 2 0 0 0 0 21 54 1 0 0 0 0 22 27 2 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 29 1 0 0 0 0 25 59 1 0 0 0 0 26 30 2 0 0 0 0 26 60 1 0 0 0 0 27 28 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 31 33 1 0 0 0 0 31 64 1 0 0 0 0 32 34 2 0 0 0 0 32 65 1 0 0 0 0 33 35 2 0 0 0 0 33 66 1 0 0 0 0 34 35 1 0 0 0 0 34 67 1 0 0 0 0 M END > 154257 > 1 > 1 18 69 126 107 118 102 64 39 87 60 57 103 23 120 89 99 30 93 98 52 45 74 114 56 110 121 61 70 96 63 106 117 108 46 125 122 25 88 32 47 101 95 79 119 86 20 50 33 37 91 17 81 100 2 22 112 26 80 49 27 48 123 3 38 113 83 75 31 24 44 124 15 72 84 51 28 16 4 116 55 13 41 77 11 65 10 62 35 85 73 42 109 8 94 6 53 67 71 97 29 9 105 34 40 58 92 36 115 76 66 14 59 104 19 78 90 111 7 82 43 12 21 54 5 68 > 43 1 -0.36 12 0.27 13 0.28 14 -0.2 15 -0.15 16 -0.18 18 0.4 19 -0.14 2 -0.53 20 0.05 21 -0.15 22 -0.15 23 0.18 24 0.08 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.53 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.08 4 -0.81 5 0.05 54 0.15 55 0.15 59 0.15 6 0.27 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.45 69 0.45 7 0.27 > 8.4 > 10 1 1 acceptor 1 2 donor 1 3 donor 1 4 cation 1 5 cation 5 5 14 15 16 17 rings 6 15 17 21 22 27 28 rings 6 19 24 25 26 29 30 rings 6 20 31 32 33 34 35 rings 7 4 6 7 8 9 10 11 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 00025A9100000001 > 95.1605 > 50.84 > 10462385 53 18334869337911572275 10930396 42 18123179110661018530 11103572 155 18339930291445265577 11377469 6 17346878927967566969 11443803 9 18263072358020371672 11966995 16 18198316561052328351 13150687 139 18339093648695082972 13165054 146 18044381754482447644 1361 2 18410015446219743728 13782708 43 16343407459229364825 14675020 138 18270948103674499296 15324884 4 17901145003129427536 15484559 13 18343301479325608652 15705408 1 17905913391622118478 17134984 74 18412538813016102643 18365409 1 18195813096300793262 19304144 158 17968365789313604525 19315092 285 18057319492139705064 19319366 153 18341886372883822326 20587220 46 15769490928838623558 21133410 52 18051969226301584694 21360442 67 18409450310502197059 21599406 157 18262228908079126517 23516275 137 16772420416044041463 23522609 53 17916607340482921401 27425 322 17532095067532820560 3103668 31 17905893926203299115 404807 78 18188504569993082635 513532 50 17386570146193026730 6057620 51 18272094919998934529 6058803 2 17841165354484812992 > 692.71 21.23 5.44 1.87 52.05 8.1 -0.44 -11.65 -12.05 -8.17 0.27 0.36 -0.29 -1.1 > 1506.651 > 379.3 > 2 5 10 $$$$