44039060 -OEChem-04192422493D 54 56 0 0 0 0 0 0 0999 V2000 -6.0221 -0.6650 0.0436 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6550 2.5410 1.6735 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1310 2.1451 1.5374 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5684 -1.4891 1.3261 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3835 0.7427 -2.0017 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1175 -2.5780 -1.0091 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4188 -1.9895 -0.6607 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6679 1.8600 0.0420 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9692 1.2529 -0.5456 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9389 -2.0669 0.9679 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0648 -2.0096 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3904 0.8795 -0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2180 1.4219 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6041 -2.0489 0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8197 -1.8019 -0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0588 -2.2878 -1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7365 -1.7512 1.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5180 1.5886 -0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2756 -2.3075 -0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5980 -1.7709 1.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5380 -1.7327 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0694 1.8030 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0849 1.3493 -1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2487 2.0959 1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1446 1.7541 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2660 1.6526 -2.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5191 1.9836 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6404 1.8822 -2.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2671 2.0479 -0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0761 -2.3222 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3412 -2.2467 1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3065 2.0675 2.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2062 1.6104 -0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1730 0.7213 -1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6600 -1.5771 -1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2056 -2.8234 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3023 -2.4894 -2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4576 -1.5240 1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5699 -2.1894 -1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9981 -2.5284 -1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8411 -1.5646 2.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1003 2.3426 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2053 2.3884 0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5558 1.6475 1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7975 1.5307 -3.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0959 -1.8665 1.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2228 1.9327 -2.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3382 2.2261 -0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2942 -2.9630 1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4614 -1.2356 1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2036 -2.4860 0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9555 2.2322 3.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8690 1.0700 2.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5508 2.8602 2.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 22 1 0 0 0 0 2 24 1 0 0 0 0 3 27 1 0 0 0 0 3 32 1 0 0 0 0 4 21 2 0 0 0 0 5 23 2 0 0 0 0 6 30 2 0 0 0 0 7 11 1 0 0 0 0 7 21 1 0 0 0 0 7 39 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 43 1 0 0 0 0 9 13 1 0 0 0 0 9 22 2 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 10 46 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 24 2 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 17 20 2 0 0 0 0 17 38 1 0 0 0 0 18 23 1 0 0 0 0 18 25 2 0 0 0 0 18 26 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 30 31 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > 44039060 > 1.4 > 1 128 39 38 50 162 112 6 46 24 86 22 134 20 3 161 119 58 28 125 145 105 95 120 139 21 54 152 109 53 49 150 19 99 133 103 85 48 37 23 76 79 138 132 126 2 12 121 157 153 82 26 91 43 66 130 141 148 67 25 123 59 71 113 151 88 83 29 137 17 131 4 84 18 127 63 16 94 158 96 124 87 110 45 117 41 122 143 42 144 81 90 14 93 104 156 107 159 146 73 32 11 101 147 89 34 115 102 136 65 100 60 129 69 5 135 97 47 77 78 70 155 80 149 118 116 44 56 106 75 35 68 142 55 9 64 114 15 92 51 8 111 7 13 36 74 10 108 160 40 57 140 98 31 61 72 27 33 62 154 30 52 > 44 1 -0.46 10 -0.55 11 0.12 12 0.41 13 0.05 14 0.12 15 0.29 16 -0.15 17 -0.15 18 0.09 19 -0.15 2 -0.08 20 -0.15 21 0.57 22 0.44 23 0.54 24 -0.11 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 0.57 31 0.06 32 0.28 37 0.15 38 0.15 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 5 -0.57 6 -0.57 7 -0.55 8 -0.49 9 -0.57 > 12 > 10 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 2 9 13 22 24 rings 6 11 14 16 17 19 20 rings 6 18 25 26 27 28 29 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 029FFB9400000001 > 89.6106 > 50.748 > 1100329 8 18263930946834331426 11513181 2 18343587368822318822 12107698 1 18408882911005192891 12422481 6 18190998223772612650 12467345 10 18411416202589881283 12633257 1 18266183820489950625 12788726 201 17988655056375422025 13140716 1 18336837390040595507 144659 39 16629946833303782602 14955137 171 17986109604898612862 16752209 62 18192720170044619828 18336668 15 18261392178833472524 20691752 17 17458348528554283510 23559900 14 18337383851472363449 338550 245 18260830418844552668 3493558 16 17700695051902768050 350125 39 18409727348740533662 3633792 109 18193543494787221269 513532 50 17916873550749690078 5265222 85 17831586736382045956 5895379 119 17914911845669199095 6287921 2 18270401568711509939 > 622.84 11.37 4.12 1.9 5.91 0.75 0.21 0.04 0.94 -2.49 0.54 -1.65 -1.05 -1.14 > 1299.373 > 354.2 > 2 5 10 $$$$