6603828 -OEChem-04252420493D 42 43 0 0 0 0 0 0 0999 V2000 4.2872 -0.5636 -0.0314 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5887 3.1465 -1.0463 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4745 -0.8882 -1.7921 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5721 2.0790 1.7421 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0180 -0.6902 1.2151 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8935 -0.9871 -1.2790 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1328 -0.1880 0.2885 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2559 -1.7127 0.9097 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7360 1.0348 -0.2025 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6576 -0.5475 -0.4951 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9320 1.6576 0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5394 3.0795 0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7700 -1.4559 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1716 2.1444 -0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -1.9409 -1.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2354 -1.6528 1.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6628 2.5078 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1040 0.9967 -1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9476 -2.6449 -0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0382 -2.3569 1.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0486 0.5760 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2141 0.2124 -1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7729 1.7236 0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3945 -2.8530 0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3595 0.1351 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4419 -0.8116 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0365 1.0672 1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5308 1.6804 1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4998 1.3447 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9671 3.5421 1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4397 3.6863 0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5537 -1.7815 -1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7189 -1.2703 2.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4729 3.4018 1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5341 0.6985 -2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4447 -3.0288 -1.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6059 -2.5168 2.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5391 -3.3987 0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6565 1.1607 -0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2424 0.0359 -1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7831 0.2052 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4764 -1.1057 -0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 8 26 2 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 10 26 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 32 1 0 0 0 0 16 20 2 0 0 0 0 16 33 1 0 0 0 0 17 23 1 0 0 0 0 17 34 1 0 0 0 0 18 22 2 0 0 0 0 18 35 1 0 0 0 0 19 24 2 0 0 0 0 19 36 1 0 0 0 0 20 24 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > 6603828 > 1 > 1 30 205 226 112 17 111 101 178 2 129 55 122 18 144 56 59 189 147 110 43 73 90 91 172 76 103 39 12 8 216 188 99 152 180 131 141 50 84 36 64 62 86 4 179 168 42 153 27 207 3 13 159 135 37 19 53 120 34 145 92 202 182 72 32 14 162 213 33 134 228 184 25 85 106 93 20 109 125 154 40 116 87 222 70 156 183 133 71 157 23 186 11 97 191 166 194 113 7 58 221 225 107 63 203 57 175 74 48 108 137 105 240 47 15 128 192 121 98 81 161 230 215 65 46 164 22 68 26 77 52 169 114 224 143 124 149 119 60 198 132 31 199 238 160 78 45 118 158 208 232 209 127 196 80 10 217 176 49 237 234 236 177 187 193 235 227 66 174 44 104 38 28 139 16 239 21 190 54 6 165 61 163 24 96 95 231 79 89 151 171 9 233 155 51 100 69 82 67 126 29 35 102 148 5 204 75 219 181 117 214 88 94 200 197 140 211 212 138 229 83 150 142 173 115 41 185 136 220 167 206 201 218 195 223 130 170 146 210 123 > 36 1 1.45 10 -0.8 11 0.36 12 0.23 13 -0.01 14 0.1 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.33 20 -0.15 21 0.08 22 0.19 23 0.19 24 -0.15 25 0.34 26 0.57 29 0.42 3 -0.19 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.19 41 0.37 42 0.37 5 -0.65 6 -0.65 7 -0.36 8 -0.57 9 -0.91 > 9 > 8 1 10 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 6 13 15 16 19 20 24 rings 6 14 17 18 21 22 23 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0064C43400000001 > 50.3056 > 40.622 > 10316853 100 18042127707799407843 10366900 7 18114192899560161410 10675989 125 16468660855731716015 1100329 8 18337952419079691991 11578080 2 17460308850628860309 12011746 2 18261118478074706254 12467345 10 18202566159448535529 12596599 1 17841160956632830450 12633257 1 17762902065232064835 12778500 126 16629979723957925563 128993 33 17697587802236006774 13140716 1 18265886050945570970 13402501 40 18261111898021265530 13464513 79 18411135827451839450 13533116 47 18270964656162374849 14787075 74 18260276247604032238 14955137 171 18343869921840445423 15209289 33 18341049632356687476 15927050 60 17835243720096557884 17492 54 18042140859315912900 20028762 73 18272650168638072710 20737093 15 18055601089891925247 21197605 99 17976546331770243251 21421861 104 18269293330290554545 23559900 14 18261108617162318237 2818148 4 17909560458495455054 338550 245 18045783643985322775 3797600 57 18200588099401899530 392239 28 18409172133881268891 463206 1 18268427005147996071 5265222 85 17108204923395172788 6287921 2 18131349700501409118 6443956 14 18335138691557207997 > 494.78 10.1 3.8 1.42 12.5 1.05 0 -3.72 -0.65 -2.27 -0.34 -0.34 -0.13 -0.13 > 1013.665 > 288.2 > 2 5 10 $$$$