4293405 -OEChem-04252409063D 41 42 0 0 0 0 0 0 0999 V2000 -8.4761 -1.5278 0.1291 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.7309 1.3440 -0.0560 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6331 2.0154 -1.3401 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5658 2.0939 1.1770 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5518 -1.8250 0.0592 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8241 1.7245 0.4571 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8423 1.9798 -0.6859 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1777 -0.1355 -0.0597 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5818 0.0030 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1397 0.4818 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3113 0.5534 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8834 -0.6469 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8966 0.2916 1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9339 0.2109 -1.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3927 -0.8608 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6075 -0.1951 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1436 -0.3322 1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1809 -0.4129 -1.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7857 -0.6845 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3329 -2.2445 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7924 -0.9307 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5177 -2.9803 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7474 -2.3234 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6903 1.2586 -0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0191 3.1428 0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7947 -0.6361 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7685 -0.5753 0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0544 1.1477 0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 1.0632 -0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4091 0.5517 2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4759 0.4065 -2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2665 0.8760 -0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6007 -0.5381 2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6672 -0.6823 -2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4288 -2.8329 0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7672 -0.4522 -0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4844 -4.0649 0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6697 -2.8969 0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0889 3.5120 -0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9582 3.3582 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 3.6367 0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 5 12 2 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 24 2 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 13 17 1 0 0 0 0 13 30 1 0 0 0 0 14 18 2 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 21 2 0 0 0 0 16 24 1 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 23 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > 4293405 > 0.8 > 1 85 173 109 151 168 3 90 114 133 141 174 139 101 112 56 194 121 94 86 153 42 40 75 104 193 74 71 107 99 37 144 89 50 177 149 132 6 91 45 170 148 157 188 27 145 22 117 52 23 96 57 142 78 24 150 2 171 79 131 12 80 189 108 33 35 73 39 183 191 100 92 146 64 164 69 110 49 84 169 63 76 105 125 197 140 72 19 61 130 138 9 87 70 143 163 161 29 58 83 185 62 122 93 155 154 95 46 59 68 47 10 98 38 32 182 20 120 66 160 31 54 21 165 26 181 111 115 88 119 180 102 14 166 13 152 97 158 196 67 123 159 186 137 126 167 65 81 77 5 129 82 187 127 15 36 16 53 11 25 34 44 195 162 55 156 175 51 190 7 147 135 60 178 106 192 134 41 128 18 116 8 184 176 4 30 113 28 43 17 172 48 103 179 124 118 136 > 34 1 -0.11 10 0.06 11 -0.01 12 0.57 13 -0.15 14 -0.15 15 0.12 16 0.09 17 -0.15 18 -0.15 19 0.11 2 1.2 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.63 25 0.28 3 -0.65 30 0.15 31 0.15 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.65 5 -0.57 6 -0.43 7 -0.57 8 -0.55 9 0.11 > 8 > 8 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 donor 6 11 13 14 17 18 19 rings 6 15 16 20 21 22 23 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0041831D00000001 > 61.8475 > 40.615 > 10 15 17895190060674661096 10299344 5 17989208153314831887 10391435 84 18115023134499038171 10411042 1 18122907518061066662 10595046 47 18343302548070799984 10638233 991 17989207070323898609 10835480 77 18261666000880575781 11101153 10 18412827984358410865 11719270 70 13912316884944135865 11724838 91 18413669119585686846 12166972 35 18408889512285465740 12236239 1 18202846535019048149 12616971 3 17845926351738920484 12730499 353 18408888443254814146 13073987 5 18343582910915043464 13533116 47 18342738516297167032 13782708 43 18042403543362661162 14251764 18 17704071820295601199 14461889 52 18261391212729757602 14848160 23 17822014190217453187 14849402 71 17988082317653671185 14856354 85 16988841696781357391 15064981 113 13912588460617730699 15419008 91 17749372790076301901 15716309 27 18273496767570086087 15799311 1 16988847185185585647 17844677 252 18339083679089694476 18222031 100 16298676009773491942 18335252 98 18336828684094569659 19377110 9 17917433103193803017 19489759 90 15647055941541543309 20028762 73 18341892931426003350 20157964 124 18410292532324771232 21267235 1 18342461392154157662 21521721 280 18342178894632222507 22149856 69 18272939301983733041 23081809 10 17918275342222945057 23522609 53 17702967910110099217 23559900 14 17749112214389080753 335352 9 18410579479839098542 34797466 226 17846787325252124300 3663271 9 18202007616453183585 4073 2 18188776166022565146 4325135 7 18343302574177902109 44880568 143 17022900143193680077 5104073 3 18262799545153835784 5912855 24 18057592360076554862 7495541 125 17775557628846273266 9849439 229 18193838383084063892 > 489.95 22.86 2.81 0.98 19.02 0.25 0.01 -4.58 -1.23 -6 -0.17 1.48 0.25 0.34 > 1009.266 > 285.7 > 2 5 10 $$$$