69110581 -OEChem-04242417153D 49 52 0 0 0 0 0 0 0999 V2000 0.0248 -2.6778 -1.8885 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3165 -1.5194 -0.3501 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3317 0.1544 0.4945 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8967 0.4147 0.9451 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2657 -1.2327 -1.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 -2.0645 -0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5379 0.2259 -1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0955 -1.2109 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1676 -1.9212 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2810 -1.1886 0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1046 -1.8681 -0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1448 0.1730 -0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2761 0.8021 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4685 0.3784 -0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1484 -3.3227 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4078 2.2388 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3458 -1.8948 1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2271 -4.0032 0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3269 -3.2881 1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8331 0.4710 -0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4848 3.0479 0.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4576 2.8178 -0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6642 0.6096 0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6118 4.4361 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5846 4.2059 -0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7361 0.5504 1.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6616 5.0152 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1131 0.6508 1.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 -1.7192 -2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6322 -1.2336 -2.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2197 -2.1384 0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4356 -3.0838 -1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9566 0.7563 -2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5934 0.7361 -1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3141 -0.8474 0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3272 0.7379 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3014 -3.9150 -0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2191 -1.3578 1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2079 -5.0859 0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1727 -3.8109 1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2537 0.4356 -1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6621 2.6168 1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1849 2.2037 -1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7394 0.6848 0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8939 5.0663 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4015 4.6570 -1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2566 0.5770 2.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7606 6.0960 -0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7417 0.7580 2.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 6 1 0 0 0 0 2 11 1 0 0 0 0 2 35 1 0 0 0 0 3 10 1 0 0 0 0 3 13 2 0 0 0 0 4 14 1 0 0 0 0 4 26 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 14 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 17 2 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 13 16 1 0 0 0 0 14 20 2 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 23 1 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 25 2 0 0 0 0 22 43 1 0 0 0 0 23 28 2 0 0 0 0 23 44 1 0 0 0 0 24 27 2 0 0 0 0 24 45 1 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 69110581 > 0.8 > 1 258 120 260 148 152 128 149 60 184 143 185 142 262 251 265 64 205 135 113 102 104 155 255 36 208 133 46 204 250 180 23 47 110 105 202 206 224 178 78 232 264 207 11 10 189 230 54 40 80 267 129 70 3 245 62 61 140 247 241 131 196 50 188 84 74 127 82 209 175 115 77 138 249 12 242 269 263 15 108 203 153 216 259 211 199 32 238 124 38 166 122 182 248 221 137 254 119 158 55 236 191 171 159 68 164 165 34 25 268 161 39 69 239 177 157 27 219 66 19 28 257 91 59 195 210 107 79 99 112 98 231 229 132 111 57 174 96 45 234 233 144 65 37 235 97 194 134 145 30 118 130 220 201 24 183 72 162 76 198 168 13 126 7 213 197 5 200 172 2 85 222 227 33 73 244 266 217 156 170 16 147 8 256 163 169 246 86 261 252 190 43 212 89 48 9 146 93 29 56 41 95 173 187 83 176 179 63 125 92 123 42 141 253 52 215 94 4 167 44 193 117 51 6 20 67 136 35 26 114 218 31 21 81 75 88 243 116 225 226 121 150 103 240 14 49 237 87 58 100 109 186 181 101 151 53 223 139 90 214 192 22 17 71 106 18 228 154 160 > 40 1 -0.57 10 0.31 11 0.54 12 -0.15 13 0.31 14 0.17 15 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.73 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.16 27 -0.15 28 -0.15 3 -0.62 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 6 0.3 7 0.14 8 0.09 > 7 > 8 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 6 16 21 22 24 25 27 rings 6 3 8 9 10 12 13 rings 6 4 14 20 23 26 28 rings 6 9 10 15 17 18 19 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 041E8B3500000001 > 82.14 > 40.629 > 10319926 262 18410291377190253842 10670039 82 18267044871966687892 10930396 42 18193252290769945531 10937287 8 18048598110332352597 11059845 2 18046326558570416928 11297750 10 17552403962073903463 11595378 159 18335414699451870978 12107183 9 17900246517340835810 12107698 1 18188770686340348200 12596602 18 17749664216644613224 12788726 201 18115604771142526634 12925494 130 18266735771369750002 13540713 4 18200042741903821174 13726171 33 18340780307848674560 14178342 30 18334297548303512374 16067689 391 16340070295552440252 16067690 210 18189609630738937864 19315092 285 17242737738632278734 21033648 144 18201445731208877694 21033648 29 18192439558409499021 21033650 10 18115891666980050538 21049683 118 17899411987629926593 21133410 221 17770745127120098472 21304303 282 18116976829116602191 21591340 35 17477204929870148408 21639891 77 18042120037552091719 22182313 1 18130797737258824198 22956985 138 17180815576145066515 23366157 5 17182226249853101263 23559900 14 18338533944988695958 24771293 8 18272381867396249011 3117164 225 18119239563870218938 3187 122 18338237171137191229 376196 1 17910106911236490549 3886686 26 17900531286035612666 4144715 1 18265341616765708506 4371632 12 16843567627080492784 4409770 3 18260822705679361925 469060 322 18267041589878197240 497634 4 15769488832830966951 508706 21 18413388718081898444 56638632 33 17464258601238457323 6679774 75 16025364180939537448 7288768 16 18193546783729661797 9849439 229 18048872992476657345 9961470 85 18048869706968386272 9981440 41 18118686513673847289 > 555.41 12.74 6.21 1.53 24.27 5.54 0.07 1.22 4.72 -12.63 0.1 1.78 -0.44 2.92 > 1221.262 > 297.4 > 2 5 10 $$$$