4936 -OEChem-05142404243D 50 51 0 1 0 0 0 0 0999 V2000 -2.9151 -0.8262 -1.5868 S 0 0 2 0 0 0 0 0 0 0 0 0 -0.0670 0.9089 1.1688 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6528 0.0012 -1.0262 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4787 -1.3755 -0.1795 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3860 -1.9875 -2.3772 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7006 1.7985 0.2507 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9923 1.1470 -0.2467 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9732 3.1274 0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8141 2.1068 -1.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7878 4.0766 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0835 3.4248 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0854 -0.9188 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1826 0.4664 0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7237 -0.4357 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4115 -0.8967 0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2143 1.3818 0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6855 -1.3490 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4882 0.9296 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0633 -1.6946 -1.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1686 0.1967 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6573 -1.8831 0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5302 -2.3246 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9689 -2.7584 1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3303 -3.1155 2.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0572 1.9820 -0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5740 0.8284 0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5048 2.9412 1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0283 3.6036 1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7849 1.6805 -1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2902 2.3009 -2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0181 4.9881 0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1907 4.3790 -0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6151 4.1088 -1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7394 3.2462 0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6051 -1.6109 0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0501 2.4471 0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8406 -2.4174 0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2585 1.6820 0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6754 -1.0603 -2.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4313 -2.5879 -1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0684 -2.0257 -1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3168 0.7637 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8971 0.8970 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1399 -0.2355 -0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7030 -1.3867 1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6698 -2.2163 0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0411 -2.7816 0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3767 -1.8763 -0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1882 -3.1996 -0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6507 -3.4322 3.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 3 7 1 0 0 0 0 4 22 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 18 2 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 3 0 0 0 0 24 50 1 0 0 0 0 M END > 4936 > 1 > 1 83 148 226 101 104 193 69 192 179 109 65 77 221 88 48 14 32 105 224 135 215 63 12 110 85 130 62 227 7 29 102 174 207 220 30 51 204 121 150 26 216 128 211 182 106 89 22 157 132 34 42 225 151 131 46 41 66 75 93 28 194 96 59 190 8 136 67 39 127 142 163 27 45 50 3 156 141 72 98 169 120 144 74 11 153 213 172 206 124 219 161 81 43 111 147 35 214 178 80 119 90 154 53 79 165 184 129 164 191 199 20 13 115 189 92 15 198 180 218 146 94 173 203 196 181 78 155 122 138 107 143 223 112 100 86 91 57 25 134 160 37 40 36 117 103 188 209 76 222 10 95 185 158 73 126 113 133 212 19 186 87 82 64 71 140 217 187 97 183 175 170 159 23 99 38 21 171 137 56 16 2 55 197 114 116 202 31 176 200 60 52 9 139 162 44 70 125 149 145 58 24 68 33 205 208 61 167 18 108 168 210 6 17 4 118 166 195 47 152 54 84 5 123 201 49 177 > 22 1 0.6 12 0.14 13 0.08 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.36 22 0.48 23 -0.2 24 -0.18 3 -0.33 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.33 5 -0.5 50 0.18 6 0.28 7 0.28 > 8.2 > 6 1 2 acceptor 1 24 hydrophobe 1 5 acceptor 4 12 19 20 21 hydrophobe 6 13 14 15 16 17 18 rings 6 6 7 8 9 10 11 rings > 24 > 0 > 3 > 0 > 0 > 0 > 1 > 1 > 0000134800000001 > 67.099 > 30.447 > 107951 10 18051409574739433709 11014199 57 18334860511015793716 11809386 21 18261948549161007170 11991303 11 18116151065867376565 12422481 6 17632592538671049423 12553582 1 18197197355965803399 12633257 1 16845014631817033799 12788726 201 18259980483208091163 13103583 49 16701747171511911151 13135754 10 18199768985019770449 13690498 29 18342185453426819028 13911852 28 18266738168262772543 14251757 5 18056471760301571540 14251764 30 18263365961552332387 14363568 33 18053102006280876465 14713325 29 18340491054215684945 15721738 202 17604720004774307135 17492 89 18410570691491764376 1813 80 18199761412913267613 20101258 96 18411139155993887473 221490 88 18343293778333182992 22393880 68 18340762625483114156 22950370 63 18338803441416940955 23366157 5 16465864136264165505 23559900 14 17702644568340527144 3117164 225 8718559302810101796 329604 57 18335139821491906510 3737641 26 18267583696534814793 4058900 60 17619067227485360705 437815 12 18336261362518711599 44062 13 18270678645863093494 4921388 177 18340204068495617156 497634 4 17894349960333361702 5104073 3 18272360954672879968 513202 73 18413394233052183751 5309563 4 18338232790735377115 621550 5 17823694355954298063 633830 44 17677905526613560584 7918774 8 18190187956533431715 > 474.28 13.08 4.45 1.56 10.85 2.53 -0.4 -12.19 0.35 -7.91 1.02 -1.39 -1.08 1.83 > 958.312 > 278.5 > 2 5 10 $$$$