70697687 -OEChem-04162406153D 44 46 0 0 0 0 0 0 0999 V2000 9.3231 -0.6646 -0.2484 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.9710 2.6670 0.3595 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.9384 -3.6707 0.3426 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.6851 1.5946 -1.2029 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.5928 2.4574 0.4675 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7278 2.4868 -1.5211 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1583 -1.6428 -1.6386 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1147 1.2938 1.2081 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5775 0.1217 1.0642 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0852 -0.0247 -0.3245 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4368 -0.1983 -0.4959 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6436 -0.9788 0.9498 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5299 -0.9993 -0.6047 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6755 1.1078 -0.2197 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6992 -0.6502 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8396 0.0810 1.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8162 -0.0764 -1.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0063 0.6339 0.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5227 -0.3898 1.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1831 -0.7016 -0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8434 0.1021 1.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9414 -0.9413 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5299 0.3009 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6309 -2.1116 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8080 0.3728 -0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9089 -2.0398 -0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5193 -0.1547 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0017 1.1217 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4974 -0.7976 -0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4377 1.7004 -0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9049 -1.7074 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2317 -0.6051 -0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0683 -0.9491 2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7555 0.6824 2.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9193 -0.6659 -1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5761 0.9510 -1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8767 1.7074 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 0.4833 1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -1.4798 1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4771 0.0277 2.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2766 -1.9169 1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0626 1.2498 0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4594 -2.9424 -0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4935 -0.7634 -1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 3 24 1 0 0 0 0 4 30 1 0 0 0 0 5 30 1 0 0 0 0 6 30 1 0 0 0 0 7 20 2 0 0 0 0 8 21 2 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 41 1 0 0 0 0 13 27 2 0 0 0 0 14 28 2 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 26 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 26 29 2 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 29 44 1 0 0 0 0 M END > 70697687 > 1 > 2 185 74 107 146 115 91 52 54 165 153 62 166 171 136 25 119 158 141 80 37 90 175 137 148 178 88 75 113 76 69 61 132 97 46 85 156 14 114 50 59 145 56 112 13 161 125 17 71 130 192 142 42 169 179 92 26 181 103 55 33 150 144 163 82 64 29 168 126 53 6 98 84 159 35 172 8 31 134 118 81 48 100 189 16 27 129 131 89 139 184 32 143 36 23 154 73 133 180 28 39 49 58 106 96 66 186 21 79 70 174 10 60 104 93 7 87 188 110 116 83 191 120 47 127 68 57 128 67 187 138 190 101 105 94 108 177 193 164 117 65 44 99 12 41 38 135 63 197 102 122 157 111 40 1 5 140 149 151 34 121 196 43 173 22 72 123 147 176 170 194 11 51 77 182 15 24 124 167 18 162 195 45 155 30 160 152 86 4 3 95 78 109 20 19 183 9 > 34 1 -0.06 10 -0.66 11 0.83 12 -0.55 13 -0.71 14 -0.71 15 0.27 16 0.27 17 0.3 18 0.3 19 0.33 2 -0.06 20 0.64 21 0.57 22 0.12 23 -0.15 24 0.18 25 -0.14 26 -0.15 27 0.35 28 0.35 29 -0.15 3 -0.18 30 1.16 4 -0.34 41 0.37 42 0.15 43 0.15 44 0.15 5 -0.34 6 -0.34 7 -0.57 8 -0.57 9 -0.81 > 8.2 > 11 1 1 hydrophobe 1 12 donor 1 13 acceptor 1 14 acceptor 1 2 hydrophobe 1 7 acceptor 1 8 acceptor 1 9 cation 5 11 13 14 27 28 rings 6 22 23 24 25 26 29 rings 6 9 10 15 16 17 18 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0436C2D700000002 > 68.8511 > 55.878 > 10429389 143 18411418445175220264 10670039 82 18187358836279908631 10835480 77 18342739623987292092 11089746 13 17313105297588509180 11135926 11 17846509105750289159 11315181 36 17775571961721910611 11719270 70 17988925566174135750 12082328 90 18333730247453449799 12373685 5 18339924810402812338 13690498 29 18198056079475761639 13914758 101 18114180835218462568 13947920 75 18113054922363661181 14251764 18 12540695946472911704 14294032 229 16515958147896976276 150020 25 18272652368293693836 15183329 4 18260825982243549635 15461852 350 18335709360183532158 1577012 14 17603577513619692707 20505436 4 17749383733921899979 21033650 10 18333449829523569049 21095123 145 8574423232275620360 21223535 225 17748820809142092421 21298829 104 17530965774253407458 21315759 40 13326859928918791294 21756936 100 17313107441462888627 21774942 28 18040713637230573436 21792961 116 18273497875608501187 23389318 12 15267054874627754264 23559900 14 18202279221484187361 23569943 247 12677532290812684348 24771293 8 17604148250855795732 2838139 119 16081368574625275535 3009799 131 18261114080075719864 3633792 109 18335705997345751114 395649 100 18343585135438635657 4073 2 18410015463367971010 4093350 32 17313660461135729258 4098825 35 18410571794881868476 44880568 143 18409737270025875620 4625314 4 18341615932542777462 474113 269 18262515876767862610 5104073 3 14201976703943502800 5385378 56 15936404503680579272 5969126 39 16200153162449840305 6009941 240 18411421712970014903 6201320 215 17677318404184063788 > 567.69 28.06 2.58 1.36 26.07 0.15 -0.29 -7.16 8.32 -3.87 0.3 -0.42 -0.12 2.16 > 1168.381 > 333.6 > 2 5 10 $$$$