22585802 -OEChem-05092414293D 45 48 0 0 0 0 0 0 0999 V2000 0.2665 -3.4091 -0.5093 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2059 -1.3882 0.0872 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7362 0.3229 0.8739 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2555 1.1244 0.8568 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6854 1.1271 -0.1469 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4118 -0.9889 0.2468 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7152 -0.3056 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1359 -0.0575 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0305 -0.7838 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5439 -0.3105 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0664 0.9984 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2156 -1.5785 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8419 0.7282 0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8428 -1.8177 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4691 0.4891 0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9174 -0.6024 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9985 2.0506 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7905 -0.6705 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4068 -0.0587 0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9937 0.2016 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8185 0.4572 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3673 1.7673 -0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0299 1.2183 -0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7541 1.3416 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5087 -1.0617 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5449 -0.0450 -0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7843 -1.1851 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8434 2.4368 -0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8518 -2.4084 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2090 1.7276 0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1319 1.3450 0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7181 -1.9362 0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2770 -1.6228 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6569 3.0777 -0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8326 -1.4872 1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9386 -1.0574 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8861 0.2530 -0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0830 2.5786 -0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3471 2.3233 0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9585 -1.9739 0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5387 -0.1545 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1883 -2.1689 -0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4424 2.6969 0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2039 3.2890 -1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5167 2.2778 -1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 18 1 0 0 0 0 3 20 1 0 0 0 0 4 19 2 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 13 15 2 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 16 21 1 0 0 0 0 16 33 1 0 0 0 0 17 22 1 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 20 24 1 0 0 0 0 20 25 2 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 23 28 1 0 0 0 0 24 39 1 0 0 0 0 25 27 1 0 0 0 0 25 40 1 0 0 0 0 26 27 2 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > 22585802 > 0.8 > 2 19 184 118 104 160 35 178 46 11 123 76 51 144 172 186 52 40 45 65 138 147 170 1 34 143 57 13 48 223 193 4 122 134 203 110 201 114 69 161 108 30 127 199 18 38 129 67 75 66 229 171 149 197 59 115 60 207 93 131 14 206 100 58 165 6 79 175 33 169 91 3 56 145 224 36 128 183 92 166 12 195 86 135 124 97 151 94 44 140 214 7 62 187 202 106 55 68 196 221 167 16 39 64 136 162 70 208 205 15 83 63 164 216 43 21 116 10 121 47 227 72 80 49 210 99 150 213 23 74 189 77 20 188 163 71 133 219 120 90 113 117 125 96 222 41 50 27 228 177 85 111 173 156 103 191 204 154 26 81 152 159 211 180 5 185 25 9 226 179 54 190 119 89 192 32 82 28 153 194 146 132 168 37 24 42 130 225 209 217 73 31 17 181 142 84 212 107 112 78 22 158 95 53 61 137 105 87 29 8 198 109 126 141 101 176 182 200 148 98 215 174 88 220 155 139 218 102 157 > 40 1 -0.18 10 0.04 11 0.23 12 -0.15 13 -0.15 14 0.18 15 -0.15 16 -0.15 17 -0.15 18 0.34 19 0.57 2 -0.08 20 0.08 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.14 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.37 33 0.15 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.55 7 0.05 8 0.33 9 0.12 > 6 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 2 5 8 10 11 rings 6 10 11 16 17 21 22 rings 6 20 23 24 25 26 27 rings 6 7 9 12 13 14 15 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0158A1CA00000002 > 84.9392 > 40.68 > 10050765 1 18051696546762449897 10625338 86 16588016910017990589 10835480 77 18408604726473908603 10904742 90 18412261744201422094 11135609 127 18268992154679262468 11315181 36 18273498966914913585 11409948 35 16371276716229059354 11719270 70 18272083864425994963 12522641 33 17847066566745939478 12664476 115 18040432205762770132 12838862 33 18342727525354543920 13248334 5 18122627141525741831 13553643 46 16950561099358657820 13673619 4 11815896747645914315 13685833 64 9655577404812744922 14118638 360 16271936964938504311 14251764 18 18202569483979835600 14251764 46 18334858320328491803 14344974 52 17060052705747560496 1454969 45 18341895181808524433 14617042 71 14418713518996511230 15131766 46 16953677262121027548 15152005 1 15694026168459680551 15247644 1 15410898448950531260 15439362 3 18053939834405733512 15461852 350 18202282537484068527 15840311 113 18259988193713110636 15849732 13 18334297595484537342 16120349 18 18409165545928742564 16989713 51 17702934985698066207 1754911 235 18342176661090927533 1818759 1 8862947190885623816 18335252 114 18342738520729524624 18681886 176 18272082833838708891 20982279 24 10951501469360187356 21095086 128 12535345692727343949 21150785 3 17132117948114491829 21267235 1 9007062361818267346 21403212 168 18334293167716497026 21792934 111 18341323436933440144 22224240 67 18113336418483093946 23576562 1 18127972112186371573 246663 6 12463572885059356109 24771293 8 18342185440162861937 249057 3 15985099747418130420 335352 9 18342463660434544412 3633792 109 18340774762786490218 395649 100 18261953063884336979 4073 2 18260270746595315387 4093350 32 16081359731483013440 4325135 7 18201720656265145935 437795 83 18340200787937785773 4625314 4 18410012151937097142 54039377 194 9943807793886197611 6009941 240 17385730226446316186 636775 72 18114462272105808237 636775 8 16773790442867395471 67123 10 18409448103052322595 99344 41 18409449193462722311 > 560.25 32.31 2.3 0.77 18.43 0.75 0 -16.77 -6.5 0.18 -0.49 0.59 -0.04 0.12 > 1210.012 > 308.7 > 2 5 10 $$$$