15797 -OEChem-04232418093D 50 51 0 0 0 0 0 0 0999 V2000 1.2636 -1.9105 0.2306 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1719 -1.7016 1.9815 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9558 -1.5656 -0.9029 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8686 -0.1829 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9445 0.6515 -0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5433 -0.2323 -0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2455 0.7621 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5010 -1.0568 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2558 1.6636 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1912 -1.1469 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5368 1.8088 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0644 -1.6156 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9603 -1.8067 1.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5202 -1.1263 -1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7678 -1.0193 -0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3121 -1.5086 0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8717 -0.8282 -1.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1747 -0.7006 -0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7352 0.6538 -0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9026 1.6676 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0911 0.9056 -0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4261 2.9330 0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6144 2.1710 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7818 3.1848 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6907 0.2326 1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2449 -1.2032 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5483 1.6585 -0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1564 0.2131 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7114 -0.6661 -1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1685 0.7872 -0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0294 1.1681 1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6743 -0.2368 0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8802 -2.0691 0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3137 -0.6184 1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8208 2.6568 -0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4944 1.2490 -1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8311 -0.1236 -0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3560 -1.6385 -1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0148 0.8362 0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2452 2.4554 -0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3357 2.2532 1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5965 -2.1884 2.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1386 -0.9895 -2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2163 -0.4532 -2.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8426 1.5115 0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7616 0.1342 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6757 -2.0427 2.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7783 3.7225 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6701 2.3675 -0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1894 4.1700 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 16 1 0 0 0 0 2 47 1 0 0 0 0 3 18 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 13 42 1 0 0 0 0 14 17 2 0 0 0 0 14 43 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 21 23 2 0 0 0 0 21 46 1 0 0 0 0 22 24 2 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 M END > 15797 > 1 > 1 110 60 66 115 148 38 21 97 86 94 133 96 19 90 72 167 150 101 49 59 53 84 111 195 146 68 91 95 67 28 117 132 103 47 33 206 151 192 36 54 30 82 63 41 122 189 55 136 85 58 173 92 145 5 77 172 29 81 89 154 175 162 73 80 118 37 61 143 126 113 176 79 200 15 203 177 159 88 51 62 76 25 109 131 50 9 163 70 168 130 87 197 134 11 156 27 205 135 17 42 105 3 142 22 31 121 74 127 193 179 164 102 119 141 139 129 153 170 182 158 138 35 71 98 65 16 100 186 34 83 45 64 39 106 46 169 161 78 155 44 144 48 13 24 75 157 69 116 10 147 108 99 2 165 93 18 125 57 123 107 52 23 185 137 56 112 40 104 124 6 12 120 207 128 4 160 20 209 211 204 32 152 199 166 196 8 184 114 140 190 7 174 183 210 149 181 212 14 198 194 202 43 191 187 178 188 171 208 26 201 180 > 26 1 -0.36 10 0.28 12 0.08 13 -0.15 14 -0.15 15 0.09 16 0.08 17 -0.15 18 0.4 19 0.09 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.45 48 0.15 49 0.15 50 0.15 > 10 > 8 1 1 acceptor 1 11 hydrophobe 1 2 donor 1 3 acceptor 3 4 6 8 hydrophobe 3 5 7 9 hydrophobe 6 12 13 14 15 16 17 rings 6 19 20 21 22 23 24 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 00003DB500000001 > 60.7514 > 40.609 > 10411042 1 17908419501003855695 10883706 163 18040715848827969452 11315181 36 18114177579185359439 11477941 20 18131058369028539285 125118 31 18335704992724414580 12895837 130 18342175578806531285 13288520 33 9439396931167096383 13668630 136 8790891783423412054 13726171 33 17984711022293773697 13911987 19 16200147665113156191 14556957 393 15410902880892537448 14739800 52 18267570326470382603 15183329 4 16128660739253808542 15604295 49 18129091386051186880 16989713 51 17202469182059430575 1768 4 18342466911398208073 1818759 1 12035719900712645248 18643901 69 10663819680769243633 2026 5 10447665591150490260 21298829 104 18409168810124915236 21307412 95 12751223818894785277 21585482 111 18335699382643019292 21756936 100 18334858320782425819 22122407 14 18335993055400079560 22956985 138 11848318536761867125 2838139 119 18342735230156620700 3711267 37 18115601486701477508 397830 11 11675174708435623806 4073 2 18334580131224146850 437795 83 17561090176836494936 445580 204 18411699876874755456 44802255 64 17632577162477023590 4516262 110 18189045418144492767 54039377 194 11383823896856893669 5718773 13 9295281742853668708 5937810 71 17632585919968438184 59567204 34 18342175561611396209 636775 72 18409729569350110028 6673363 416 18202281429298467053 9980921 7 18187077331307642597 999808 66 11963387458210013104 > 476.3 27.28 2.98 1.08 80.32 1.89 0.16 27.14 0.27 -4.11 0.58 -0.68 -0.49 -0.14 > 983.814 > 273.6 > 2 5 10 $$$$