54657217 -OEChem-04252400303D 65 68 0 1 0 0 0 0 0999 V2000 -3.7361 -1.6375 -1.5708 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8630 1.9937 -0.9239 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 -1.1866 -0.5651 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0966 -1.4415 2.9786 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7042 2.6342 -1.9359 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2197 -0.6490 -1.9483 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6400 0.1060 2.0049 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6796 1.3274 -0.2801 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3131 -0.3823 0.2072 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4363 1.2470 1.0620 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4596 0.8594 -0.1430 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0861 2.4928 1.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4778 3.5981 0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4469 3.0837 -0.2192 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2442 -0.0542 -1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8308 2.7297 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7953 -0.6880 2.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3997 -0.1726 2.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7004 -0.6828 0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7649 2.2470 -0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2116 -0.9530 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0701 -0.5001 1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0912 -1.0490 -1.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9445 -0.5721 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4569 -0.8478 -1.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6915 0.7040 -1.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0781 -0.6517 -0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3414 -0.4289 -0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2521 -1.7627 -0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2975 -0.7843 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6968 -0.1645 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6454 -3.0064 -0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6912 -2.0281 0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8651 -3.1391 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8398 -0.2407 -1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4157 1.5400 0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3553 0.3392 0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9572 2.2560 2.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6837 2.8580 2.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9115 4.4431 1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4318 3.9614 0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5711 3.8826 -0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5078 -0.4366 -1.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9332 0.5331 -1.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2918 3.6083 0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7582 1.9544 1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3153 0.5496 3.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2851 -1.1773 3.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3852 -0.1047 2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4525 -0.3033 2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7209 -1.2796 -2.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6944 1.1303 0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0748 -0.9289 -2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3552 0.6481 -2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5532 1.3825 -1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5907 -0.1877 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9526 0.0710 0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6744 0.8308 0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8552 -0.9011 0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0132 -3.8819 -0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6404 -2.1315 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1715 -4.1074 0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7157 0.4985 -1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7941 -0.0474 -0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8910 -1.2310 -1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 4 17 2 0 0 0 0 5 20 2 0 0 0 0 6 28 2 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 20 1 0 0 0 0 8 26 1 0 0 0 0 8 52 1 0 0 0 0 9 24 1 0 0 0 0 9 28 1 0 0 0 0 9 56 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 20 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 50 1 0 0 0 0 23 25 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 30 33 1 0 0 0 0 30 57 1 0 0 0 0 31 35 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 34 1 0 0 0 0 32 60 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 M END > 54657217 > 1 > 1 98 138 15 168 39 125 89 58 132 202 81 134 88 161 101 131 206 143 47 205 91 26 204 99 38 85 203 115 50 140 100 116 83 167 60 37 135 194 27 178 193 45 118 107 87 34 61 97 158 13 80 146 207 19 145 162 96 104 109 113 55 82 196 173 130 114 102 181 182 171 29 148 93 172 90 56 75 136 66 151 149 103 195 199 186 30 5 155 197 36 57 122 123 49 95 166 142 8 77 10 40 180 43 124 84 9 111 126 78 201 35 112 106 159 92 200 117 153 63 67 127 18 137 169 16 198 150 152 175 189 54 46 4 41 94 177 17 128 133 31 184 72 52 20 44 164 53 160 108 141 59 110 28 188 64 154 147 33 174 156 170 70 139 76 65 6 120 79 86 48 24 183 22 62 163 73 12 179 3 51 69 190 105 187 42 165 129 11 185 119 157 7 74 32 71 191 68 121 2 21 14 144 176 23 192 25 > 41 1 -0.18 10 0.3 11 0.28 14 0.28 15 0.28 16 0.06 17 0.54 18 0.3 19 0.09 2 -0.56 20 0.57 21 0.08 22 -0.15 23 -0.15 24 0.12 25 -0.15 26 0.44 27 -0.14 28 0.57 29 0.18 3 -0.36 30 -0.15 31 0.06 32 -0.15 33 -0.15 34 -0.15 4 -0.57 5 -0.57 50 0.15 51 0.15 52 0.37 53 0.15 56 0.37 57 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 7 -0.66 8 -0.73 9 -0.55 > 9.4 > 11 1 2 acceptor 1 3 acceptor 1 35 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 donor 6 19 21 22 23 24 25 rings 6 2 10 11 12 13 14 rings 6 27 29 30 32 33 34 rings > 35 > 3 > 0 > 0 > 0 > 0 > 1 > 6 > 034200C100000001 > 109.2042 > 55.823 > 10076449 9 17632297882629227918 10169797 241 18129924763448883122 10462674 296 17770763917427879951 10577160 103 18115878558655876304 11135609 12 18272087223680634153 11421498 54 17895182282425552291 11455722 242 18408315584722625042 11478447 183 18113051650030962623 117089 54 18191028009778128763 11756154 67 18337390569672172519 12107183 9 12463564088760826497 1361 4 18340768118309222046 13631057 29 18333449833264725613 13673619 4 17632857529605079944 13690498 29 18333724715967992061 13782708 43 17845652530579028318 14767858 380 17603303747771713465 15021287 119 13183011938963466322 15064986 266 17202776895560413916 15274700 256 18336262436408118386 15361156 5 17916854739331607717 15392192 29 18342459240992552085 15419008 47 17989486324907746001 15461852 350 18335145267963820142 15669420 48 12973608851017910105 15849732 13 11312059855090679582 17138139 8 17894342294338730971 17686467 74 18335418006603023876 18335252 98 18202005409030228790 18608769 82 18131348601321792198 19611394 137 18343021120660209902 20580484 106 8574428691780557508 20737093 207 17895459342841145426 20775530 9 18263630897189546029 21033648 29 17346019118590654675 21133410 32 15720254927512765201 21223535 225 13624077640355059415 21344244 246 18262523722697595028 21781051 124 17917705774221442470 21792961 116 17346318155868006366 21927370 108 16702029647690502880 22440779 20 16845006806387076121 2747138 104 18131908256719306184 3388396 114 12540956522724888223 3525247 94 18261669282926757802 3552219 110 18409456911645755508 4330586 98 17096660983706651027 484989 97 18341331171462677536 5381727 24 18260264132777871090 54039377 194 18334298699724038591 54728670 133 14907633224778966339 6058803 2 17390211642768192920 6673363 416 18412552003388897828 6823239 73 18338502124118636569 999808 66 17131834252618720205 > 677.86 23.04 3.35 2.08 24.59 2.34 1.35 -16.67 -8.19 -6.86 -0.03 1.04 -0.05 1.53 > 1433.828 > 375.4 > 2 5 10 $$$$