57573066 -OEChem-04252410293D 44 47 0 0 0 0 0 0 0999 V2000 -1.2251 3.0445 -0.1448 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4407 2.3649 -0.3630 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3420 0.0647 -1.2295 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4363 0.0559 1.0406 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7118 -0.7413 0.9106 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3824 0.8196 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7237 0.3131 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.0441 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0057 0.4719 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6434 -0.4071 0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5837 -0.4011 -0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1601 -0.4051 -0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1841 2.1991 -0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2041 1.8515 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 -1.5274 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1091 2.7152 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0460 0.2193 2.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7886 -0.8333 1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6349 -0.8090 -1.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.8921 -1.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8634 -1.2500 0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7807 -1.5450 0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7870 -1.2377 -0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1614 -0.2358 2.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8044 -1.7292 -1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3569 -2.0616 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3938 -2.1038 0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1311 -1.8859 -1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2290 -1.7908 0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2635 3.7893 -0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7403 -0.7500 2.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2164 0.9245 2.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8851 0.6056 2.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8620 -0.8499 2.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5720 -0.7980 -2.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2636 -0.6336 -2.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7785 -1.5916 0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1739 -1.7745 1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6454 -1.5700 -1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2249 0.8552 2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1329 -0.5876 2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7399 -0.6118 3.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2389 -2.1223 -2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2222 -2.7130 -0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 7 2 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 5 12 1 0 0 0 0 5 22 2 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 13 2 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 18 2 0 0 0 0 11 19 2 0 0 0 0 12 20 2 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 21 1 0 0 0 0 18 34 1 0 0 0 0 19 23 1 0 0 0 0 19 35 1 0 0 0 0 20 25 1 0 0 0 0 20 36 1 0 0 0 0 21 23 2 0 0 0 0 21 37 1 0 0 0 0 22 26 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 26 2 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 M CHG 2 4 1 5 1 M END > 57573066 > 0.6 > 3 5 4 6 2 1 > 34 1 -0.19 10 0.33 11 0.14 12 0.36 13 0.19 14 0.19 15 0.14 16 -0.15 17 0.51 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 0.21 23 -0.15 24 0.49 25 -0.15 26 -0.15 3 -0.28 30 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.18 43 0.15 44 0.15 5 -0.21 6 0.05 7 0.42 8 -0.14 > 2 > 4 5 3 4 7 10 11 rings 6 10 11 18 19 21 23 rings 6 5 12 20 22 25 26 rings 6 6 8 9 13 14 16 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 036E7ECA00000003 > 89.6966 > 20.417 > 10 15 12823288022586811367 10319926 262 15266796432953717391 10366900 7 17676211255681831323 11089746 13 12396298171050429638 11578080 2 17631147785093717257 11796584 16 17240478100519161323 12166972 35 18202001044630935737 12236239 1 17917999403817839863 12363563 72 18335706013913339348 12422481 6 17560530499499836183 12553582 1 18335987492963679162 12616971 3 18202006551449116711 12623949 98 17346325843400797222 12892183 10 16128095542641932214 13009979 54 17917445206253647616 13140716 1 18339642364409817626 13533116 47 18130789000852128323 13540713 5 18265635224750717180 13692114 37 17699294266132699025 13782708 43 17895759633921561395 13862211 1 18410290285609158214 14341114 176 16056881316988272266 14341114 328 15626216957199250154 14528608 73 11818994097544354215 14739800 52 16486403442571703808 14849402 71 16486392405254735538 15183329 4 15285634365825722131 15188451 53 17704064084532188375 15788980 27 18343581846052641623 16752209 62 18041838403102038914 17349148 13 18201727262173111139 1813 80 18271534125812367516 18222031 100 18413388730750392422 193927 3 18410297994869213022 200 152 18334011670731952971 20028762 73 18202562903906407087 20645477 70 18261674865048976380 21279426 13 18114452402011985901 22182313 1 18189876721601817676 22393880 68 17894903066717794067 23559900 14 16877663499715946935 25147074 1 18339098015854604460 3004659 81 16009018454934234082 3027735 51 18263924324411655131 312423 11 18336559256301028028 34797466 226 16298677190984417991 392239 28 16343703248815167115 463206 1 18260544554433098827 465052 167 18410300223957668486 5104073 3 18342464755155736097 57527293 21 14117793635217657181 70251023 43 18409169887507481368 7808743 9 10375283657834261826 7970288 3 18409729526105265278 8863177 126 17896895437664253483 960060 61 17022903449701441742 > 504.69 12.52 2.41 1.61 5.86 1.82 -0.67 -9.62 0.89 -1.95 0.5 0.24 -0.37 -0.2 > 1135.355 > 271.4 > 2 5 10 $$$$