69196068 -OEChem-04262419253D 51 52 0 1 0 0 0 0 0999 V2000 2.6043 0.0482 2.5352 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8181 1.6508 -1.5781 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8337 0.8369 0.4336 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6306 1.9346 0.3958 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2821 1.5160 0.2355 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9730 -1.6538 -0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 -1.7333 1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9900 -3.0390 -0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0190 -2.3859 1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6086 -3.6894 -0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3748 -1.0472 -0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0380 -3.7586 0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4572 0.3499 0.3689 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6201 1.3701 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7035 2.9344 -0.0833 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5195 2.2766 -0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3356 3.9093 1.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4216 0.7958 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1207 0.0779 0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8668 0.7980 -1.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2651 -0.6379 0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0112 0.0823 -1.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7104 -0.6358 -0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3159 -1.0086 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2891 -0.7399 1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0773 -2.3033 1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7021 -3.6927 -0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3349 -2.9549 -1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3361 -2.4797 2.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6908 -1.7422 0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0729 -3.1163 -1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 -4.6987 -1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7502 -1.0010 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0522 -1.7222 0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9785 -4.1665 0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6407 -4.4481 1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1229 0.2947 1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4094 0.1719 0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8649 1.7089 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5053 1.6015 1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2157 3.5075 -0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1468 3.0626 -1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 1.6202 -1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1146 3.4029 1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3679 4.6672 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2303 4.4262 1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9390 1.4424 1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3600 1.3412 -2.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 -1.2029 1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3586 0.0837 -2.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6014 -1.1932 -1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 14 2 0 0 0 0 3 13 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 40 1 0 0 0 0 5 16 1 0 0 0 0 5 18 1 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 M END > 69196068 > 1 > 1 187 175 194 70 133 136 219 82 140 29 149 141 24 77 147 23 95 200 179 79 42 120 32 157 172 31 130 80 212 208 209 68 104 206 166 28 173 211 117 27 115 21 199 85 67 46 127 193 156 107 124 198 176 12 50 106 102 48 94 218 37 62 20 5 34 128 56 105 180 98 51 131 122 174 220 65 52 61 178 38 161 2 109 25 192 97 145 153 108 113 73 111 112 16 69 146 210 90 217 132 59 55 191 184 142 160 43 49 13 195 201 96 58 47 15 137 121 183 88 118 181 158 167 169 11 148 72 9 151 214 84 63 93 114 19 189 185 3 101 162 64 216 100 53 60 202 39 45 139 86 165 92 78 57 134 126 144 14 196 204 4 177 6 89 135 83 36 110 40 197 66 186 22 150 203 152 91 119 26 155 103 33 164 168 8 159 125 74 87 116 163 215 71 7 35 205 190 99 170 75 10 129 44 123 171 138 154 213 81 188 18 207 182 41 76 54 17 143 30 > 23 1 -0.18 13 0.33 14 0.57 15 0.3 16 0.37 18 0.1 19 0.18 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.99 38 0.36 39 0.36 4 -0.73 40 0.37 47 0.4 48 0.15 49 0.15 5 -0.87 50 0.15 51 0.15 > 9.2 > 8 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 1 5 cation 1 5 donor 6 18 19 20 21 22 23 rings 6 6 7 8 9 10 12 rings > 23 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 041FD92400000001 > 42.4198 > 40.598 > 10759866 29 17676494925834969506 11578080 2 17630050605273889256 12156800 1 12775051240616556546 12553582 1 18193843871181342934 12788726 201 18339378387235463176 13122387 1 18193836165835999134 13947920 75 18333733516535024002 14081887 123 18268981154655795880 1420 336 18121213440075045075 14251740 79 18197516042866357182 14251751 93 18113899316885955566 14251757 17 17913227364181585638 14251757 5 18263944270376739550 14251764 3 17846208934859715858 16752209 62 18334002900187071503 17093844 170 18341336600380344134 17859628 97 18408890624808154087 20028762 73 18129947905355769919 20600515 1 18271793661991096600 20775438 99 17190633089578752271 20905425 154 17981609268929474551 21141583 151 18412829118086890824 21634736 98 18115599269748720380 22113638 7 18409165540905476437 23184049 29 18049715523082780644 3027735 51 18196935457497903289 3298306 158 18262787455406264997 35225 105 18335411353302725606 445580 8 18262507113878855739 602551 16 18342173337466644160 6287921 2 17621598315814876771 > 454.39 7.65 4.66 1.62 3.11 0.85 -0.4 0.01 1.29 -3.05 -0.09 1.36 0.09 -0.23 > 913.346 > 266.6 > 2 5 10 $$$$