23724374 -OEChem-04162408113D 39 41 0 0 0 0 0 0 0999 V2000 -3.2989 -1.9949 -0.1112 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3658 2.7190 0.2584 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1529 -2.0285 -0.0462 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 1.6049 0.1544 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3352 -3.1546 -0.1766 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9488 0.2972 0.0827 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3868 0.4503 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2169 -0.7746 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3557 0.3252 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0151 -0.7852 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9204 0.5278 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1240 -0.7721 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0406 1.5372 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0656 -0.8731 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1597 1.6128 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9114 -2.0757 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4069 -0.8833 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4603 -0.8592 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4354 1.5509 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1453 0.3528 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5536 1.5222 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1760 0.2766 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0545 3.3664 -0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5769 -1.9419 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6284 -1.7265 -0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5092 1.2079 0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5903 -1.8451 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6987 2.5940 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8938 -1.8515 -0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9749 2.4919 0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2266 0.4360 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1551 2.4248 0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2601 0.2114 0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4809 4.2700 -0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4481 2.7176 -1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9725 3.6551 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9637 -2.9641 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9437 -1.5219 0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9571 -1.3991 -0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 13 1 0 0 0 0 2 23 1 0 0 0 0 3 18 1 0 0 0 0 3 24 1 0 0 0 0 4 11 2 0 0 0 0 5 16 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 15 2 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 17 2 0 0 0 0 12 25 1 0 0 0 0 13 19 1 0 0 0 0 14 18 2 0 0 0 0 14 27 1 0 0 0 0 15 21 1 0 0 0 0 15 28 1 0 0 0 0 17 22 1 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 22 2 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > 23724374 > 0.8 > 1 9 27 14 8 19 21 4 23 18 25 5 11 22 13 10 16 12 17 2 15 26 3 24 6 7 20 > 33 1 -0.23 10 0.08 11 0.47 12 -0.05 13 0.08 14 -0.15 15 -0.15 16 0.71 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.28 24 0.28 25 0.15 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.57 5 -0.57 6 -0.6 7 0.09 8 0.03 9 0.1 > 4.2 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 6 1 7 8 10 11 16 rings 6 7 10 15 17 21 22 rings 6 9 13 14 18 19 20 rings > 24 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 016A015600000001 > 103.1726 > 45.698 > 10366900 7 17022903436769151993 10595046 47 18268991066943955333 10763959 59 17894906309228270573 11405975 8 18337672022018102802 11578080 2 16986576809484851354 12107183 9 18267586810196057776 12166972 35 18343022198412756200 12236239 1 18113337509510009171 12788726 201 17632590330804847113 13533116 47 18131631167093757674 13583140 156 17894639153772205881 14341114 176 18410859871175924712 14420673 8 18336549317862840450 15042514 8 18265336295427725211 15183329 4 18412265004144513338 15196674 1 18411699906707288073 15420108 30 17478339634243715936 17349148 13 17917997178265242248 17492 89 18192714664123763410 17844677 252 18410863174206021113 1813 80 17095238133839256420 18335252 114 18337660937530873557 18681886 176 18342167869409066610 20286276 3 18192156116617101098 21033648 29 17895175715336401181 21033650 10 16342048461918314168 21065198 57 18338517568130007514 21133410 127 17825658122008603813 21236236 1 18341893035285381391 21267235 1 18409736157687017163 21279426 13 18339923710210013717 21859007 373 17970886921719784125 22224240 67 9511166431704666638 23402539 116 18272927215871934591 23559900 14 18341045306723240424 3004659 81 18335984190872222338 3103668 31 17900260806375730980 335352 9 18411418388638434535 350125 39 18410293579769589101 351380 180 18411981368851876793 3545911 37 18341050800197557824 404807 14 17122565146327841702 4073 2 18115028627651284026 4214541 1 18411418427504149401 5104073 3 18411699919418149986 559249 180 18411979122389178971 59755656 215 18338519625340546110 6138700 20 18338237050762380682 633830 44 17604426422131756040 9709674 26 18264490766147341482 9981440 41 17398672788724490968 > 459.58 15.09 3.01 0.65 1.21 0.6 -0.04 -2.23 0.41 1.74 -0.45 0.08 0.15 -0.28 > 1003.763 > 248 > 2 5 10 $$$$