53609577 -OEChem-04232413223D 45 48 0 0 0 0 0 0 0999 V2000 1.8167 -2.8678 -1.4990 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0311 0.9228 1.0429 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4296 -1.6455 0.6531 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2722 -2.7023 0.2422 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0325 0.6302 1.1884 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9145 0.2569 -0.8173 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8873 -2.7126 -0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7482 -3.2261 -1.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6495 -2.1047 1.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5629 -3.7717 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1479 -2.0743 1.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4841 -0.2990 0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4370 -2.3482 -0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1813 1.8682 0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7336 1.6086 -0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2767 -1.2809 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8892 3.1537 1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0180 2.6833 -1.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 4.2115 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7329 3.9826 -1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9912 -0.5090 -0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8803 0.5853 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6532 1.3943 -1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3219 2.2861 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9099 1.9586 1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3106 -3.5384 0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7030 -2.3478 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 -4.0315 -1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4080 -2.4298 -1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9456 -3.1275 2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8743 -1.5158 2.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8838 -4.4404 0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0503 -4.3798 -0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1874 -1.0335 1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3922 -2.5913 2.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6556 0.4611 2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3238 -1.1567 1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4589 3.3287 2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4487 2.5159 -2.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9675 5.2309 0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9467 4.8252 -1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9327 -0.6576 -1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7307 1.3536 -2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0171 3.0697 -0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1368 2.3457 2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 22 1 0 0 0 0 2 25 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 36 1 0 0 0 0 6 12 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 16 21 2 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 53609577 > 0.8 > 1 167 50 74 81 183 8 124 62 22 71 117 152 23 35 147 21 187 75 43 98 194 121 106 38 172 205 95 111 160 39 105 110 80 148 97 136 118 203 30 29 173 6 202 93 76 133 107 119 151 18 191 113 208 88 7 164 197 131 68 14 159 19 83 61 142 155 211 126 104 109 178 177 157 9 209 101 182 48 37 72 31 161 200 108 206 188 55 3 28 17 94 25 42 54 162 49 135 64 65 40 56 123 96 184 92 140 122 60 51 201 181 120 207 156 192 86 58 171 59 63 77 57 190 26 20 32 125 163 87 166 185 168 189 138 90 27 170 44 158 115 102 195 137 128 11 153 100 79 53 33 129 52 24 174 10 82 4 150 12 112 67 66 144 139 127 84 41 169 46 47 180 176 179 70 130 146 145 78 5 196 143 13 36 15 114 45 69 91 99 2 198 193 186 132 165 89 175 154 141 199 103 116 210 134 73 85 149 204 16 34 > 34 1 -0.57 10 0.3 11 0.3 12 0.27 13 0.62 14 -0.15 15 0.23 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.11 22 0.09 23 -0.15 24 -0.15 25 -0.01 3 -0.82 36 0.27 37 0.15 38 0.15 39 0.15 4 -0.66 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 0.03 6 -0.57 7 0.37 9 0.37 > 5.4 > 8 1 1 acceptor 1 2 acceptor 1 5 donor 4 3 5 6 12 cation 5 2 22 23 24 25 rings 5 5 6 12 14 15 rings 6 14 15 17 18 19 20 rings 7 3 4 7 8 9 10 11 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0332046900000001 > 52.4063 > 40.704 > 100830 39 18339078324331560888 10256941 240 18119779531132139084 10439779 11 17616800051455666842 10670039 82 18192449661010856076 10871710 139 18338237196970590911 10937287 8 18266454317509348677 11059048 146 18197514934638759208 11135609 187 18337942390927778693 11221954 11 18337399214443832730 11370993 70 18336823074762071788 11595378 159 18190447458731327586 12107183 9 18117540857349856154 12156800 1 16162647854284400263 12788726 201 18189603003066407563 13561361 72 17622147389183483984 13944108 23 16676414045709275404 14081887 123 18339922731353310196 14251764 38 18409727323123756290 14468879 13 18188216390239710785 15322535 138 18338509751590566484 15961568 22 17547568640736752096 16992787 43 18411131434439125333 1768 85 17906466428638805577 19930381 70 17905327330117893077 20398071 114 18338797814930980160 20567600 299 17328859898791937580 20621476 13 17471573226701162132 21095088 737 18341603819896330381 21860390 5 17405703679830249438 22749437 52 18336544911273575180 22956985 138 15807227667148428290 238 59 17834679292610972683 25019877 29 16555401151310384086 3117164 225 18263627508450066954 469060 322 18048336709758679035 474 4 17400920796234228571 5252454 2 18194711209862141332 550186 7 18199482132976199188 5939293 188 17326892872611113395 9981440 41 18337100190188468770 > 482.83 8.74 6.17 1.44 14.48 1.11 0.17 8.02 -0.71 -4.94 -0.92 -0.3 -0.1 1.05 > 1047.064 > 260.1 > 2 5 10 $$$$