46903094 -OEChem-03282415583D 66 70 0 1 0 0 0 0 0999 V2000 -1.4044 2.4525 1.7803 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4727 1.6377 2.5378 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5375 3.8664 2.0791 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2058 1.7479 -2.4645 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9468 -4.0362 -1.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1059 2.2493 0.1004 N 0 0 2 0 0 0 0 0 0 0 0 0 -4.0746 1.8083 -0.3153 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9830 -2.5437 -0.2339 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2777 -1.1739 0.8029 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7823 -2.4062 0.8365 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9743 3.0145 -0.8477 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0213 1.7070 1.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0767 2.3481 1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1357 2.1411 -1.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6951 0.8906 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1308 3.5264 -2.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1441 0.8702 -0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7934 0.6939 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7742 -0.5486 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 1.2684 -1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 -0.0628 0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9444 -1.4066 -0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9993 1.0860 -1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7314 -0.2451 0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5562 0.3294 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2942 -3.7842 -0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9893 0.1398 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8354 -3.7453 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8463 1.1226 -0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5138 -1.0253 0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2276 0.9402 -0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8951 -1.2078 0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7520 -0.2251 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1782 -3.4686 1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2028 -3.5972 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2288 -0.4203 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2911 -3.9438 -0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3711 3.9088 -0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9222 0.6316 1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2949 1.8555 2.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9572 3.4345 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0638 2.1695 1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0032 0.6966 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2137 0.1251 0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7918 2.7173 -2.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2504 4.0699 -1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7209 4.2087 -2.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0631 1.1624 -0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3661 0.9251 -1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2051 1.8460 -2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7217 -0.5205 1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3583 -1.3110 -1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 1.5245 -1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1210 -0.8187 1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7994 -4.5792 0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4061 -4.0094 -1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4847 2.0591 -0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8859 -1.8309 0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8857 1.7165 -0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2921 -2.1219 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6345 -3.2054 2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0303 -3.4550 1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 0.0854 -0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4906 -1.4819 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6175 -0.0206 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1168 -4.1483 -1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 4 14 2 0 0 0 0 5 28 1 0 0 0 0 5 37 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 26 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 19 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 20 50 1 0 0 0 0 21 24 2 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 23 25 2 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 34 2 0 0 0 0 29 31 1 0 0 0 0 29 57 1 0 0 0 0 30 32 2 0 0 0 0 30 58 1 0 0 0 0 31 33 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 37 2 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 M END > 46903094 > 1.2 > 1 29 149 86 122 13 215 176 18 187 47 192 179 49 67 212 124 71 34 104 164 217 144 166 209 177 19 190 157 102 170 213 163 223 63 23 160 136 137 134 91 221 10 148 189 78 113 89 168 210 191 16 31 133 39 85 30 222 92 33 103 202 70 123 143 201 175 128 53 15 140 94 5 182 183 173 154 121 44 146 60 9 118 82 152 88 101 110 196 58 17 28 203 14 135 74 141 158 61 214 3 147 24 80 54 22 185 64 2 81 145 161 150 216 69 105 197 195 56 27 97 167 220 48 21 159 90 37 95 207 50 73 111 120 108 7 131 41 169 100 115 219 114 117 184 40 151 20 186 26 188 130 193 98 36 125 139 32 155 45 225 62 198 57 208 75 93 72 200 83 162 127 79 77 12 218 211 11 126 171 205 116 194 206 38 199 138 42 25 156 224 174 43 59 99 129 52 65 106 76 109 142 35 181 112 153 204 51 84 4 66 55 172 8 132 68 180 6 46 178 119 107 96 165 87 > 46 1 1.33 10 -0.42 11 0.42 12 0.11 13 0.3 14 0.57 15 0.5 17 0.48 18 -0.14 19 0.05 2 -0.65 20 -0.15 21 -0.15 22 -0.3 23 -0.15 24 -0.15 26 0.44 28 -0.04 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.14 34 -0.15 35 -0.15 36 0.14 37 -0.01 4 -0.57 5 -0.28 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 57 0.15 58 0.15 59 0.15 6 -0.85 60 0.15 61 0.15 62 0.15 66 0.15 7 -0.66 8 0.31 9 -0.23 > 8 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 5 28 34 35 37 rings 5 8 9 10 19 22 rings 6 18 20 21 23 24 25 rings 6 27 29 30 31 32 33 rings 7 1 6 7 11 12 13 14 rings > 37 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02CBAF3600000001 > 81.5675 > 45.694 > 10032420 55 17773016584386790384 10462385 53 16487260963569050414 10670039 82 18409721893879516243 10815517 723 18260546740845012062 11135926 11 18336826386566569821 11434127 23 18059290951175496164 12104220 1 18343582919842419160 12522641 33 18044361735782403221 12788726 201 18268445696734983038 13111901 25 18188759558471046578 13631057 29 18412258450129700201 13761468 95 18114729473893039527 14068700 675 18341051929499650024 14117953 113 18334573530248835725 14251757 5 18337953518533271570 14279260 333 18201435849175107190 14725015 67 18196653115460207207 14856354 85 18059859462800381212 15021287 119 17168146758508988358 15183329 4 18041266773405633046 15264996 142 17968958460313490130 15276724 80 18264770033906039894 15297060 5 18201442450254751595 15439362 3 17613706021187599661 15461852 350 18259991457956872732 15890870 6 18408036321817823079 19311894 1 18046906253900770162 19611394 137 17989205984609548992 19958102 18 18410576141668574694 21236236 1 18410012143637410258 21796203 349 17826830137146834865 25223398 141 18335416876826080444 354706 35 18046319987133161391 469060 322 18261970604229184345 50150288 127 16700062513724001179 5085150 59 18343012277682010202 5265222 85 18408601487098142964 56638632 33 18125161786726417313 70634741 139 18337672022788437308 7226269 152 18271809050816511714 > 716.91 16.83 5.36 1.7 41.5 4.41 -0.35 1.3 0.42 -7.59 0.16 -1.64 -1.54 -0.83 > 1537.304 > 397.8 > 2 5 10 $$$$