24823675 -OEChem-05032419443D 44 46 0 1 0 0 0 0 0999 V2000 -1.5591 -3.3687 0.9435 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9931 -2.8487 -0.6307 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8145 -0.6737 -0.2632 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6872 1.4715 0.1130 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1346 -0.3649 0.3101 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1081 -2.1217 0.3983 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2832 -1.2216 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3489 -2.3901 -0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3984 -0.0259 0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2743 -1.5912 -0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5047 0.7999 0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3509 0.3907 1.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3804 -0.7653 -0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0426 -2.0024 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4956 0.4300 -0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2721 -2.5794 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8887 0.0754 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5537 2.2803 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2916 -1.7031 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4243 3.4867 0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5593 1.8752 -0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3003 4.2878 0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5645 2.6764 -1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6939 3.8828 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4101 -1.7296 1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3130 -1.4996 -1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8544 -3.1754 -1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2073 -2.5215 -1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1114 -3.8363 -0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6101 1.7349 1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5569 1.3868 2.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3646 0.4434 1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3212 -0.3028 2.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1528 -1.0537 -1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3569 1.0729 -0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1625 -3.1743 1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4443 -3.6476 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4943 1.9639 0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2933 -2.0636 0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1914 3.8131 1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6381 0.9678 -1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1992 5.2269 0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3352 2.3653 -1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5685 4.5069 -0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 36 1 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 2 29 1 0 0 0 0 3 14 2 0 0 0 0 3 17 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 38 1 0 0 0 0 5 17 2 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 2 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 15 35 1 0 0 0 0 16 19 2 0 0 0 0 16 37 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 24823675 > 1 > 3 202 83 9 148 133 195 137 200 50 57 155 106 54 16 168 80 27 70 88 91 187 98 186 103 142 90 130 120 58 17 41 193 184 87 28 67 89 69 116 163 95 196 118 13 179 36 59 47 203 75 85 197 154 73 194 170 77 160 162 178 10 60 127 150 26 131 158 14 6 201 86 190 135 134 45 84 61 159 113 76 126 152 34 198 177 12 82 72 209 145 181 7 11 143 207 30 121 94 92 35 167 22 153 100 25 38 39 37 105 180 166 96 56 63 109 4 64 107 141 146 68 123 49 172 33 188 53 115 117 97 112 138 189 139 102 151 1 71 128 124 114 171 192 156 157 81 20 210 119 78 66 21 24 185 79 65 161 18 110 46 204 99 211 129 140 164 52 101 15 19 32 111 55 165 125 169 93 74 31 43 2 144 48 136 23 8 182 132 199 175 29 191 44 208 206 42 108 104 176 122 173 183 62 40 147 149 51 5 205 174 > 38 1 -0.68 10 -0.15 11 -0.15 12 0.14 13 -0.15 14 0.41 15 -0.15 16 -0.15 17 0.72 18 0.1 19 0.16 2 -0.87 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 28 0.15 29 0.4 3 -0.62 30 0.15 34 0.15 35 0.15 36 0.4 37 0.15 38 0.4 39 0.15 4 -0.6 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.62 6 0.42 7 -0.14 8 0.37 9 -0.14 > 6 > 8 1 1 acceptor 1 1 donor 1 2 donor 1 4 donor 4 3 4 5 17 cation 6 18 20 21 22 23 24 rings 6 3 5 14 16 17 19 rings 6 7 9 10 11 13 15 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 017AC77B00000003 > 84.3915 > 40.597 > 10006869 2 17471852503398155721 104564 63 18120102675759339790 10708813 3 18270120265312023060 11370993 70 17764298844695406265 12156800 1 17539931067217180649 12293681 4 18188217507131927818 12422481 6 17547327439589327345 12539773 59 17703796946382859637 12553582 1 18338254699025352688 12788726 201 18190176789739547586 13075007 39 17897757386081513161 13122387 1 18266464380686340209 13140716 1 18336824299233757754 13402501 40 18264202526464959133 138480 1 18411135874390700036 14790565 3 17903922506682654548 15003188 8 18124857200271951456 17357779 13 18263355910874601044 192875 21 18343862238354897163 19930381 70 18122056765978631621 20567600 299 18342734169510759965 20621476 13 18337665437901855180 20764821 26 17977386027613749932 22113638 7 18342171215098808839 22749437 52 17979632665103605009 23559900 14 18196926893216661553 3014063 31 18193833752238432725 345986 75 17389917008217695146 350125 39 17688604070207720015 474 4 18412546492312496755 5939293 188 18339641239117518222 6443956 14 18410011013976907885 653340 110 18124585384924460072 9981440 41 17546996894067251913 > 468.12 7.07 5.31 1.11 0.77 4.32 -0.18 -3.99 0.04 -1.62 0.31 0.61 0.11 0.09 > 1006.168 > 255.2 > 2 5 10 $$$$