44233562 -OEChem-04192416273D 40 42 0 0 0 0 0 0 0999 V2000 -1.7069 -3.2855 1.5086 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2828 -0.6498 0.3955 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1277 1.5948 -0.5479 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8435 -0.8438 0.1339 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3799 -3.2362 -1.2280 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0021 2.4915 -0.7818 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6914 -2.6867 -1.2377 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4165 3.3370 1.2873 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4769 -1.3261 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1345 -1.7078 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0266 -0.1399 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3202 0.2310 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2209 -2.1416 1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0944 -1.1970 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0642 -0.5846 0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5147 -1.7709 1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1289 -2.8830 -0.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3578 -2.3721 -0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1349 -0.2509 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8948 1.4673 -0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8813 1.2176 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9203 1.8373 -0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5962 2.0049 1.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7065 3.2060 -0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4188 3.7843 -1.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4738 3.9044 0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4411 0.4612 -0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0723 -0.3119 1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0932 -2.4058 2.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6474 -3.5855 -1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3433 1.2893 -1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0104 2.3820 -0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3571 1.5837 1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8397 -3.5625 -1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3352 -1.9293 -1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9668 3.7112 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6310 4.1793 -1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5627 4.4485 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3540 3.6973 -1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3467 4.9740 0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 19 2 0 0 0 0 3 20 2 0 0 0 0 4 10 1 0 0 0 0 4 14 2 0 0 0 0 5 17 1 0 0 0 0 5 18 2 0 0 0 0 6 20 1 0 0 0 0 6 25 1 0 0 0 0 6 32 1 0 0 0 0 7 18 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 23 1 0 0 0 0 8 26 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 17 2 0 0 0 0 11 12 2 0 0 0 0 11 27 1 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 22 31 1 0 0 0 0 23 33 1 0 0 0 0 24 26 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 M END > 44233562 > 0.8 > 1 142 96 133 154 20 158 162 68 48 127 143 59 52 8 82 137 148 88 54 97 165 46 122 14 42 69 114 124 106 18 139 155 146 49 86 66 136 2 123 157 85 93 160 53 145 74 138 56 27 120 149 17 131 9 110 39 100 94 31 163 78 161 87 134 37 150 44 141 95 144 43 152 159 104 130 84 164 101 22 55 30 118 153 28 132 103 65 151 36 38 58 112 25 32 75 80 12 156 72 35 13 121 147 70 40 6 62 76 15 105 33 57 128 129 10 23 41 26 98 108 92 61 5 50 83 11 111 102 140 64 115 4 125 24 107 21 63 60 7 51 3 77 126 109 81 116 89 99 67 45 79 135 119 34 91 47 113 71 16 73 117 90 29 19 > 36 1 -0.19 10 0.31 11 -0.15 12 0.09 13 0.19 14 0.4 15 -0.15 16 -0.15 17 0.16 18 0.41 19 0.4 2 -0.57 20 0.54 21 0.09 22 -0.15 23 0.16 24 -0.15 25 0.3 26 0.16 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.37 33 0.15 34 0.4 35 0.4 36 0.15 4 -0.62 40 0.15 5 -0.62 6 -0.73 7 -0.9 8 -0.62 > 5 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 1 8 acceptor 3 5 7 18 cation 6 4 5 10 14 17 18 rings 6 8 21 22 23 24 26 rings 6 9 11 12 13 15 16 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 02A2F35A00000001 > 89.2653 > 50.747 > 10165383 225 17697615624585732081 10670039 82 17831590043227224356 10871710 139 17042329913172228308 1100329 8 15743600393532249998 11221954 11 18408602586815304163 11370993 70 18340196496515941745 12100795 323 18265607869655297837 12422481 6 18196344092684261992 12633257 1 18114729465339494976 12769317 202 17539396640658536717 13122387 1 17545034905815019893 13140716 1 18338804540522471498 13402501 40 18192146005947484620 13583140 156 17678991998225137162 14026960 21 18194409007014733059 14251764 38 18409722976537835317 14466204 15 18336256835063954370 14725015 67 18189324689713400545 14790565 3 18048034366527932492 14866123 147 16031272239083635307 15081414 286 18201168654906119966 15351339 4 17181927749325887993 15806764 133 18196679365440250087 1601671 61 18411987957932959238 17093844 170 17977657620234839084 17974551 9 17458896025062517371 20567600 299 18200022950240904868 20621476 13 18267861688098096948 20681677 76 18410015425087688247 21133410 62 17037837846097654545 21304303 172 15669269018560320515 21475661 188 18335977601806749793 21860390 5 18129102216834126604 23227448 37 18411697691010773695 23559900 14 18340488872272468099 238918 7 18267562672754712608 3187 122 17751921561045007461 469060 322 17187286210416660250 474 4 18343016666742369659 5081480 168 17628947571577478606 508706 21 18115305558294178069 5252454 2 17769666621749253960 9709674 26 18410294709620158231 9862522 239 18123735706890622096 > 491.15 8.7 5.41 1.23 3.36 2.59 -0.13 4.47 -1.1 -1.53 1 0.2 -0.21 3.59 > 1081.759 > 264.9 > 2 5 10 $$$$