44257484 -OEChem-03242317513D 58 61 0 1 0 0 0 0 0999 V2000 1.2014 -0.4117 1.1084 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 2.9177 -0.8005 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9105 2.3548 2.5043 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4046 -1.3131 -1.0812 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5089 1.0434 -2.7641 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5006 2.0015 1.1857 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4834 0.8447 1.2669 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6280 1.3026 0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9300 3.2222 0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5994 0.9280 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3957 -0.0644 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5926 1.9384 -0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3021 -0.9710 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7920 1.8107 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6192 -0.0343 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5984 0.0027 -0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5605 1.9627 -1.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4762 -0.4691 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7191 0.9135 -0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0329 -2.4359 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5657 0.9976 -1.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6800 -1.0266 -0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7698 -2.8295 -0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0019 -0.4876 -0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6642 -3.4073 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4592 -0.4311 0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5625 -3.7733 -0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5881 -3.7508 1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7924 0.1215 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6222 -0.9561 2.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 0.8218 2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1686 3.7181 1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7123 3.9740 0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9914 2.8767 -0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1372 2.7129 2.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6302 -0.8198 0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5300 2.7430 -2.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6358 1.3024 -1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8476 -3.0089 -0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0433 -2.7312 1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8181 -1.4127 -1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3827 -1.9138 -0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7756 -2.6163 -1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1489 -0.7898 -1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6514 -0.0993 -1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3258 1.8008 -3.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 -3.4370 -1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 -3.3098 -0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7025 -4.8589 -0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5514 -3.8442 1.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0968 -4.7227 1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0116 -3.0032 1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3944 -0.6542 1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6587 0.9509 2.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3584 0.4977 0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3000 -0.1258 2.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2190 -1.6410 2.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7324 -1.5105 1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 6 1 0 0 0 0 3 35 1 0 0 0 0 4 18 1 0 0 0 0 4 44 1 0 0 0 0 5 21 1 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 31 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 13 20 1 0 0 0 0 14 19 2 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 21 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 19 38 1 0 0 0 0 20 23 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > 44257484 > 0.8 > 2 195 117 51 70 69 25 148 3 171 170 34 105 80 155 113 18 196 124 38 133 26 73 52 139 161 121 68 1 151 61 43 162 71 193 16 186 30 111 100 104 135 115 192 85 53 75 129 8 156 143 146 144 106 132 83 20 41 78 188 33 127 24 4 11 178 123 50 95 40 177 55 19 5 164 176 21 36 59 191 182 137 72 179 65 98 45 76 35 97 153 108 145 194 49 136 126 7 14 86 112 174 46 57 130 157 54 89 74 62 12 180 134 116 175 9 48 165 190 168 39 110 6 56 185 149 141 23 15 44 172 142 183 114 31 22 169 77 32 140 122 128 10 79 152 109 118 63 158 173 87 81 107 58 29 159 66 64 166 197 154 90 147 167 27 138 120 187 42 103 150 94 102 60 101 93 28 189 67 184 13 181 160 163 17 92 96 47 99 131 119 125 84 37 91 82 88 > 39 1 -0.36 10 -0.14 11 0.08 12 0.08 13 -0.14 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 0.28 21 0.08 22 0.28 23 -0.29 24 -0.29 25 -0.28 26 -0.28 27 0.14 28 0.14 29 0.14 3 -0.68 30 0.14 34 0.15 35 0.4 36 0.15 37 0.15 38 0.15 4 -0.53 43 0.15 44 0.45 45 0.15 46 0.45 5 -0.53 6 0.42 7 0.42 8 -0.14 9 0.28 > 4.6 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 donor 1 5 donor 3 25 27 28 hydrophobe 3 26 29 30 hydrophobe 5 1 6 7 8 11 rings 6 10 12 15 16 17 21 rings 6 2 6 7 9 10 12 rings 6 8 11 13 14 18 19 rings > 30 > 0 > 2 > 0 > 0 > 0 > 1 > 8 > 02A350CC00000002 > 82.5065 > 61.289 > 10064457 181 18127131007539882611 10165383 225 18338524143835649060 10674148 151 17274557464112732972 12035758 1 18338789134970439032 12128747 34 18267591200623799129 12156800 1 17188196412997315982 12166972 35 12973879321296553404 12553582 1 18200583714134684518 12596602 18 17060053791925978027 12778500 126 18059872644698422225 12788726 201 17126475052831276440 13402501 40 18261118482333088267 14114211 68 18117304539179708894 14114211 80 18197796568101680566 14659021 117 16247148170264266563 17349148 13 11530483320262965103 20691752 17 18192973006295374110 20764821 26 18192701452698619382 20832881 197 17989212550749257792 21521721 280 18340209712821356248 22182313 1 18190438576095809485 23559900 14 17899390031540681476 238 59 18122313875099723694 3493558 16 13266375982820988542 3737641 26 18339085869654916679 4280585 95 17042597623375815862 46194498 28 17822295729313089228 463206 1 18340483464871713022 57527358 35 16154254015383686212 70251023 43 17982748375845726870 8509985 295 11095884860873267438 > 588.04 10.59 4.1 1.83 10.74 2.87 -0.05 1.08 1.26 -2.71 -0.03 1.71 -0.64 1.42 > 1282.796 > 319.7 > 2 5 10 $$$$