70583459 -OEChem-04252405423D 49 50 0 1 0 0 0 0 0999 V2000 3.3377 1.5031 1.4242 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4591 -0.8630 -2.0598 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3803 0.3322 1.5522 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4779 -0.3219 -2.1461 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0652 0.5650 -0.3076 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1392 0.7358 1.7408 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4604 0.7807 -0.5915 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6637 -0.7285 -0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9527 -1.5564 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3780 1.5752 -1.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2339 1.0062 0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 -3.0225 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2405 3.0749 -1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7486 0.6077 0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4632 -3.8588 1.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6277 0.1502 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3155 0.1158 -0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8401 0.6880 1.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5172 1.1398 1.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7786 1.1811 1.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7847 -0.3561 -0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0294 -0.3024 -0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2499 0.2773 1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1938 -0.8049 -1.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9959 -1.9186 -0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3313 1.1479 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7996 -1.1567 -1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5145 -0.8450 -1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8256 -1.1429 0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1039 -1.4934 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2903 1.3980 -2.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5410 1.2327 -2.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0774 -3.0983 -0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3491 -3.4333 -0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2955 3.3202 -1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0622 3.4526 -1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 3.6073 -2.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 0.1689 -1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3375 -3.4927 1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5999 -3.8317 1.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6468 -4.9021 1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1093 -0.2952 -1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2856 1.5394 2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 1.5978 2.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2654 1.1317 2.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2713 -1.1745 -2.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9571 -1.5280 -0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4669 -2.3684 0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1559 -2.6982 -1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 21 1 0 0 0 0 2 46 1 0 0 0 0 3 23 2 0 0 0 0 4 24 2 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 38 1 0 0 0 0 6 18 1 0 0 0 0 6 23 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 70583459 > 0.8 > 1 105 43 141 46 73 115 132 168 155 45 11 156 27 187 138 83 145 206 66 137 186 20 42 26 93 207 172 84 70 127 37 197 82 54 203 44 177 86 88 30 107 123 8 111 150 183 120 47 87 33 25 53 144 195 58 18 90 160 9 165 210 117 194 2 110 95 24 34 208 143 41 121 17 182 185 122 135 48 106 40 71 198 159 35 133 69 181 170 108 151 7 171 192 4 189 154 57 114 89 96 15 99 209 10 174 61 104 77 169 5 178 94 152 62 102 146 22 3 6 23 193 13 67 55 136 202 190 109 91 134 51 14 125 59 64 128 130 49 188 149 116 139 119 204 28 124 32 74 52 140 118 163 112 50 19 201 16 65 164 31 76 113 101 176 162 161 63 200 81 191 103 79 184 85 175 180 148 12 29 80 126 97 166 179 38 98 36 167 21 158 157 131 68 75 147 196 199 39 56 142 100 60 92 72 205 153 129 78 173 > 25 1 -0.57 11 0.57 14 0.12 16 0.03 17 -0.15 18 0.12 19 -0.15 2 -0.53 20 -0.15 21 0.05 22 0.03 23 0.62 24 0.49 25 0.06 3 -0.57 38 0.37 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.37 46 0.45 5 -0.55 6 -0.55 7 0.06 > 8 > 11 1 1 acceptor 1 13 hydrophobe 1 15 hydrophobe 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 7 8 9 10 12 hydrophobe 6 14 16 17 18 19 20 rings 6 6 16 18 21 22 23 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 87 > 043504A300000001 > 59.5128 > 55.846 > 10319926 262 16199590144151611038 11135609 149 18042669625872571062 12236239 1 18202291311854399156 12390115 104 15285638742977541725 12403259 415 16081091501906043025 12616971 3 18341902848319879587 12839892 36 17131830919819271806 13533116 47 18412262827081352202 13862211 1 17131830997545102703 13955234 65 18334018324380255480 15183329 4 17704075096912594829 15196674 1 16917072200217156809 15250474 111 18272088309769673286 17349148 13 17775012305444006533 17844677 252 18040435490310094693 17857418 61 18201717327871479522 1813 80 18342745108908786988 20645477 70 17894639136935175530 21267235 1 17059787740324305749 22061861 79 17894914009814286342 2303208 19 16805616857965962923 23081809 10 18343589555408395449 23402539 116 16559033801053797349 23522609 53 17984453890616878385 23559900 14 14273718634806653416 23569914 152 17030464619425384839 3004659 81 17917719006598527908 335352 9 16917075486547600497 34797466 226 17386008415999670733 3886686 26 16335562194203457722 4017518 198 14510980780750805234 46194498 28 17095251315547555670 5104073 3 17203328944406966147 5281201 14 17967814925450401428 531348 171 18336542699845153925 59682541 52 18186794790229002142 > 481.05 15.49 2.81 1.98 3.42 2.18 0.04 8.54 -3.86 -7.76 -0.1 1.33 -0.63 -2.95 > 1002.353 > 272.1 > 2 5 10 $$$$