198289 -OEChem-05082410193D 45 46 0 1 0 0 0 0 0999 V2000 -0.4655 0.5960 0.0782 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 0.0032 -1.8069 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1006 0.1044 -2.1424 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4937 -0.4545 0.5137 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0623 -0.8181 0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 -2.1974 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5428 -0.9908 0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4335 -3.1643 0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6247 -2.3839 1.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7926 0.2993 -0.6288 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8671 0.6363 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5806 0.9774 1.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3468 -0.7130 -0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3187 0.3160 -1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0977 0.8774 0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8711 -0.7610 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2202 1.6014 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9500 -0.5516 0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5684 2.6645 0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9909 3.9587 0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5180 -0.6400 1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0153 -2.3686 -1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6029 -2.3779 -0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9165 -0.2291 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1693 -0.9607 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7530 -4.0582 0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7885 -3.4953 1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5485 -2.3237 2.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5769 -2.8697 1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0799 1.4253 -0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2995 1.9872 1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2376 0.3051 1.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9902 -1.5139 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9602 -0.9601 -1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5535 1.0698 1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4512 1.6603 0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2138 -0.0617 -1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1621 -1.7692 -1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0770 -0.6864 -2.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4130 -0.3731 1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2490 -1.5595 0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3666 0.1663 -0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8281 3.8392 1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1709 4.4447 1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3109 4.6258 0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 2 39 1 0 0 0 0 3 14 2 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 19 3 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 M END > 198289 > 0.8 > 2 138 50 12 122 42 155 37 164 34 101 77 91 53 20 135 156 147 27 159 111 62 149 29 137 116 81 8 94 7 71 136 146 80 24 145 84 98 163 141 45 3 128 95 154 97 126 153 125 48 64 162 113 33 23 73 119 13 140 74 10 105 89 72 17 106 150 4 68 78 139 36 19 123 43 44 46 88 127 151 115 157 100 15 26 25 70 124 93 32 160 120 61 67 121 142 47 76 14 59 79 132 158 18 131 30 96 83 112 75 55 69 87 167 166 28 148 86 129 85 161 134 5 49 31 117 143 9 152 16 133 107 21 6 52 110 102 103 118 38 65 108 57 11 130 35 22 104 41 109 99 90 40 39 58 1 144 82 56 60 114 54 51 165 92 66 63 > 14 1 -0.43 10 0.54 11 0.28 14 0.66 15 0.27 16 0.27 17 -0.2 18 0.27 19 -0.2 2 -0.68 20 0.2 3 -0.57 39 0.4 4 -0.81 > 6.2 > 7 1 2 acceptor 1 2 donor 1 20 hydrophobe 1 3 acceptor 1 4 cation 5 5 6 7 8 9 rings 6 4 11 12 13 15 16 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0003069100000002 > 30.5234 > 35.528 > 10090160 65 18123744524653945445 10366900 7 18261127278156799137 11405975 8 18337392639461027329 11578080 2 18114450180818088205 12251169 10 18272368642210703823 12363563 72 17023753286105860858 12553582 1 18267300941695033150 12892183 10 17701807792019252962 13140716 1 18264202689795204490 13533116 47 18334019385078870355 13583140 156 18337662049600043813 13955234 65 18409165545147703122 14178342 30 17970632024137240147 14251764 30 17839751357300239694 14787075 74 18041279864555206626 14955137 171 18341334405889653286 15142526 21 17838330036045543849 15375462 189 18336829689074738250 15422964 175 17978504235561557230 17868525 174 18266173925049604217 18681886 176 17346324825224326908 19078846 21 18197509432294626936 20369508 70 18409731737806694030 20559304 39 18340209600618787246 20600515 1 17698160651894347760 20645477 70 17530686493926143027 21344244 78 18201425948531438681 21524375 3 17984979560338377436 2255824 54 18410580616966253580 23419403 2 17751890615752827804 23558518 356 17191211449927156012 23559900 14 18410568474993351281 239999 70 18129956670475977559 268830 7 18201722868986017697 31174 14 18335130982248621412 3286 77 18260265205131941434 394222 165 18058449970740290808 4340502 62 18267021850277101937 458136 41 18188491405907205524 474 4 18193560205639942661 5104073 3 18411429414779625161 57672749 33 18410565168269563936 59755656 520 18050279568986780764 633830 44 18055915639404134732 67856867 119 18342168999143636473 7097593 13 18268150846876502859 7288768 16 17479438488931795576 7364860 26 18410290320216160288 81228 2 17184724920250326604 8988823 20 18411131451112163133 9841814 1 18411985724075211546 9999458 23 18337674238859914356 > 389 9.35 3.33 1.37 13.85 1.64 0.45 -1.57 -2.99 -6.09 -1.48 -0.22 -0.05 -0.79 > 792.889 > 225 > 2 5 10 $$$$