45039947 -OEChem-04232405593D 60 62 0 0 0 0 0 0 0999 V2000 2.6716 1.7822 0.0128 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6714 1.7824 -0.0151 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7582 4.3321 0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7573 4.3326 -0.0143 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3289 -3.8626 -0.0334 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3293 -3.8622 0.0356 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8077 -0.8015 0.0137 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8081 -0.8011 -0.0143 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7402 -3.0500 0.0218 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7405 -3.0495 -0.0215 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6982 0.4967 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6983 0.4968 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3963 -0.7170 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3966 -0.7166 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6985 3.0428 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6980 3.0429 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4475 1.7696 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4473 1.7700 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6963 -1.9240 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6970 -1.9237 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5077 -2.0465 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5081 -2.0460 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3968 4.2561 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3960 4.2564 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0090 -1.7895 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0093 -1.7891 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6972 5.4632 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6963 5.4633 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1777 -2.8178 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1781 -2.8173 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9343 -4.1364 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9347 -4.1360 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1812 -2.8950 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1821 -2.8947 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3353 0.0623 0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3357 0.0628 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2622 -2.6233 0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2406 -2.6423 -0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2631 -2.6225 -0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2405 -2.6422 0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2856 -1.1751 0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2675 -1.2195 -0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2673 -1.2194 0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2865 -1.1743 -0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2322 6.4093 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 6.4095 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4751 -3.6210 -0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4750 -3.6208 0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4714 -2.2303 -0.8706 H 1 0 0 0 0 0 0 0 0 0 0 0 7.4842 -2.2386 0.8885 H 1 0 0 0 0 0 0 0 0 0 0 0 -7.4713 -2.2301 0.8723 H 1 0 0 0 0 0 0 0 0 0 0 0 -7.4851 -2.2378 -0.8869 H 1 0 0 0 0 0 0 0 0 0 0 0 3.1530 3.4476 0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1522 3.4482 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7151 -4.7250 0.8938 H 1 0 0 0 0 0 0 0 0 0 0 0 7.6807 -4.7299 -0.8882 H 1 0 0 0 0 0 0 0 0 0 0 0 -7.7159 -4.7243 -0.8928 H 1 0 0 0 0 0 0 0 0 0 0 0 -7.6806 -4.7297 0.8893 H 1 0 0 0 0 0 0 0 0 0 0 0 9.7877 -4.7200 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7880 -4.7196 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 18 2 0 0 0 0 3 23 1 0 0 0 0 3 53 1 0 0 0 0 4 24 1 0 0 0 0 4 54 1 0 0 0 0 5 31 1 0 0 0 0 5 59 1 0 0 0 0 6 32 1 0 0 0 0 6 60 1 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 7 35 1 0 0 0 0 8 14 1 0 0 0 0 8 22 1 0 0 0 0 8 36 1 0 0 0 0 9 25 1 0 0 0 0 9 29 1 0 0 0 0 9 47 1 0 0 0 0 10 26 1 0 0 0 0 10 30 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 23 2 0 0 0 0 16 18 1 0 0 0 0 16 24 2 0 0 0 0 19 20 2 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 25 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 26 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 28 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 31 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 32 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 M ISO 8 49 2 50 2 51 2 52 2 55 2 56 2 57 2 58 2 M END > 45039947 > 1.2 > 1 5 4 8 2 6 7 3 > 44 1 -0.57 10 -0.9 11 0.09 12 0.09 13 0.1 14 0.1 15 0.09 16 0.09 17 0.4 18 0.4 19 -0.15 2 -0.57 20 -0.15 21 0.37 22 0.37 23 0.08 24 0.08 25 0.27 26 0.27 27 -0.15 28 -0.15 29 0.27 3 -0.53 30 0.27 31 0.28 32 0.28 33 0.15 34 0.15 35 0.4 36 0.4 4 -0.53 45 0.15 46 0.15 47 0.36 48 0.36 5 -0.68 53 0.45 54 0.45 59 0.4 6 -0.68 60 0.4 7 -0.87 8 -0.87 9 -0.9 > 12 > 19 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 cation 1 7 donor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 6 11 12 13 14 19 20 rings 6 11 12 15 16 17 18 rings 6 15 16 23 24 27 28 rings > 32 > 0 > 0 > 0 > 0 > 8 > 1 > 95 > 02AF414B00000001 > 94.6172 > 96.472 > 10411042 1 18410856559640263779 1100329 8 18337955571971049457 11672396 167 18269549598590742383 13140716 1 18411700941631376449 13248334 5 18050286161043882336 13692115 27 18187635886770774566 13785724 45 18410853299986692955 138480 1 14880032922783928580 13911987 19 17540804002193497316 14114211 68 17753623638829875381 15483637 11 18409444818168018413 15773216 30 18119533377960338868 15876981 60 18190469268575036124 16087824 20 18122624947656777029 16992752 21 18338242570618555526 19301679 30 18410001140369184746 20771845 65 18271527588882803099 21133410 32 16082523070372128314 21927370 108 18410866434223979331 22311459 1 18122624955180464524 22899556 105 18337968856647184110 23523766 6 18334859454094467390 25242607 90 18341886415739394202 255183 451 18342464776066264687 44280117 145 18266742377805612958 6700243 42 17843151154742647838 70251023 43 18408603686316707747 77188 2 18410855494562117069 9981440 41 17255689594871289320 > 603.41 18.56 9.53 0.59 0.01 10.28 0 -51.52 -0.01 0 0 0 0.01 0.06 > 1284.948 > 333.4 > 2 5 10 $$$$