60159948 -OEChem-04242403513D 67 70 0 1 0 0 0 0 0999 V2000 2.8976 2.5371 -0.4384 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3107 -1.0225 0.2635 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6934 3.5604 0.2040 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 2.7171 -1.7827 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7109 -2.2128 -0.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5936 2.1154 0.5912 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.8747 0.6928 -0.1246 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6638 1.1507 0.8658 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5998 1.1681 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3383 0.8051 2.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7389 1.7356 2.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9777 1.7369 1.9825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6466 0.1626 0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9697 2.0732 -0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1066 -0.0703 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8666 2.1732 -1.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2708 1.7376 -1.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2598 0.4187 -0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8187 1.0317 -0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0590 -2.6152 -0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2216 -1.2870 0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2785 -1.3447 -0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8043 0.8423 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5629 0.0331 -1.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4643 -0.3076 -0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5341 -0.3459 0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2930 -1.1551 -1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4222 -2.0050 0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5425 -1.5182 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6850 -3.6602 -1.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5850 -2.3465 -0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8725 -3.3604 1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7192 -3.4403 0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0772 2.1631 0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0332 0.1635 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3317 1.4808 -1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0083 -0.2334 2.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2421 0.8788 2.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3360 2.7538 2.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0105 1.4267 3.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6957 2.4572 2.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4267 0.7387 2.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3302 2.7097 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9794 2.4299 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4735 1.5335 -2.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8813 3.2006 -2.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8711 1.6639 -2.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7385 2.4887 -0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3912 -1.6995 1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0205 1.6056 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7982 0.1587 -2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3485 0.0805 -1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2954 -0.4673 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0529 -1.8977 -2.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4092 -2.9325 1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8492 -3.2580 -2.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6385 -3.9757 -1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 -4.5642 -1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9909 -1.7251 0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7779 -1.8279 -1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1567 -3.2818 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8141 -3.5827 1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2334 -2.7654 1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4227 -4.3084 1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0317 -4.1721 0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5271 -3.2761 1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7276 -3.8587 0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 19 1 0 0 0 0 2 13 2 0 0 0 0 5 29 1 0 0 0 0 5 33 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 18 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 25 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 28 2 0 0 0 0 21 49 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 26 1 0 0 0 0 23 50 1 0 0 0 0 24 27 2 0 0 0 0 24 51 1 0 0 0 0 25 29 2 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 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 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 M END > 60159948 > 1.2 > 3 193 94 30 151 91 116 131 6 214 79 83 143 182 164 165 137 132 157 80 185 89 105 191 152 158 104 209 175 192 110 206 70 160 99 46 51 127 138 133 61 59 170 210 18 76 145 198 98 126 68 84 95 174 153 103 123 27 149 212 115 195 108 74 4 23 85 64 203 144 129 114 32 199 176 86 161 200 42 45 205 10 181 119 215 62 136 194 186 63 69 43 1 139 208 219 118 141 223 124 218 54 163 90 5 52 196 178 142 216 57 204 41 14 112 111 96 12 155 17 122 187 92 117 55 189 109 24 9 146 77 88 73 166 44 221 106 60 167 40 125 22 169 49 38 100 135 78 159 37 15 93 154 65 7 120 130 16 102 201 148 217 172 67 197 72 31 11 75 107 13 171 82 71 33 50 8 177 202 2 188 53 207 134 87 222 147 36 39 150 183 21 224 25 48 113 66 173 220 81 190 29 162 19 168 180 211 128 101 213 184 47 156 28 35 20 179 140 121 34 56 58 26 97 > 34 1 1.45 12 0.36 13 0.57 14 0.3 15 0.12 17 0.14 18 -0.14 19 -0.01 2 -0.57 20 0.14 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.65 33 0.28 4 -0.65 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.85 7 -0.48 8 0.06 9 0.36 > 8 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 4 20 30 31 32 hydrophobe 6 15 18 21 25 28 29 rings 6 19 22 23 24 26 27 rings 6 6 8 9 10 11 12 rings 6 7 14 15 16 17 18 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0395F7CC00000003 > 101.8549 > 45.714 > 10670039 82 15936689268170020644 11505856 67 7778932037110287696 117089 54 18408327691839507887 11720765 8 18272642455256883640 11991303 11 14129066945423095985 12013929 112 17751912528955554069 12166972 35 18341615893529446900 12342043 65 18340483456724759977 13073987 5 18131634503877723777 13533116 47 18342740753885574432 1361 4 18337674234148221855 13782708 43 18342737464288726791 13811026 1 18409442566960933906 14251751 18 18412262835069776580 14347332 77 18334856121743255101 15183329 4 17531248318597801566 15352257 5 18271246153093755399 15475509 35 18060135491926924082 15510800 12 18059862701722602998 17134984 74 18334012796652188634 19311894 1 18262518061872825973 1979834 28 16271936999598728886 19958102 18 18260261967233314447 2026 5 18410571760607448515 21033650 10 17313950688554727100 21130935 74 18340772667217002699 21344244 181 18041284373859547843 21344244 78 14836130987255668027 21682296 61 18411422804371346507 21814621 53 18271794701579027425 23559900 14 18336256899388502933 34797466 226 17969782072064557825 392239 28 15697416846916720972 4169191 19 8142087572412156871 4258327 124 12540697046596495539 437795 139 18337954480938040776 437795 70 17531531979707955420 439807 62 18410295813453321871 44880168 125 18270112543989908183 44880568 143 18040715819058422124 46194498 28 18260544567391587308 484989 97 18409733966890030610 504579 68 16733250323400305047 513532 50 17968086552288979624 5718773 13 18339360748142408190 57527295 17 17532089402307381712 6608658 132 16081360813867623421 6697151 62 18127103352346340012 9689198 14 9006764424500943082 9831232 110 18335419062626824031 > 649.53 21.5 4.2 1.79 11.66 1.75 0.73 23.76 -4.11 -2.79 -0.2 -0.41 -0.98 2.89 > 1368.34 > 368 > 2 5 10 $$$$