69276152 -OEChem-05042416523D 41 43 0 1 0 0 0 0 0999 V2000 6.3503 -1.5943 -0.4716 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7601 2.5795 -0.6969 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5844 0.9335 0.2302 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0374 -2.0621 0.0044 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8051 1.7071 0.2530 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0194 0.8249 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8887 2.5431 1.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7799 0.5316 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6353 1.4256 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8216 0.9805 -1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3366 -0.1439 1.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1776 0.1889 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0685 1.0495 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9967 -1.2097 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5943 -0.8450 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9407 0.1673 -1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4557 -0.9570 0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2577 -0.8015 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6971 -1.7002 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4857 0.6833 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5599 -0.1925 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2839 -1.5443 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6160 -2.5642 0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7523 2.4150 -0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6111 0.0207 0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0454 3.2399 1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8133 3.1302 1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8583 1.9207 2.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5879 1.7303 -1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7218 -0.2824 1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2240 2.1265 -0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6128 -1.2987 -0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5619 0.2931 -2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6436 -1.6894 1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5261 -2.7748 -0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6746 1.7540 0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5776 0.1724 0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0836 -2.2763 0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5195 -3.1051 0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8102 -3.3027 0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8320 -2.0911 1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 23 1 0 0 0 0 2 9 2 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 25 1 0 0 0 0 4 14 1 0 0 0 0 4 22 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 10 16 1 0 0 0 0 10 29 1 0 0 0 0 11 17 2 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 20 1 0 0 0 0 13 31 1 0 0 0 0 14 19 1 0 0 0 0 15 19 2 0 0 0 0 15 32 1 0 0 0 0 16 18 2 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 69276152 > 0.8 > 1 28 24 27 16 18 13 17 3 14 22 25 8 4 6 23 11 9 20 21 7 10 15 26 5 12 19 2 > 32 1 -0.36 10 -0.15 11 -0.15 13 -0.15 14 0.31 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.16 23 0.28 25 0.37 29 0.15 3 -0.73 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.62 5 0.44 6 -0.14 8 0.09 9 0.54 > 5 > 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 6 4 12 14 20 21 22 rings 6 6 10 11 16 17 18 rings 6 8 12 13 14 15 19 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 042111F800000001 > 74.666 > 35.554 > 10 15 11312055474344987119 10299344 5 18333737905005267287 10622 236 17389363941300467970 10670039 82 11530751562857419646 11128504 68 16950284030959745796 11524674 6 17203327814915242759 11724838 91 10879983662194500345 12107183 9 18271252599602472481 12166972 35 17676211272993283988 12236239 1 18040439892709380693 12516196 113 18131069350969679880 12616971 3 16845289488465562101 12633257 1 17203610436146723244 12760667 363 18343016666489025717 13402501 40 18341896272968192182 13533116 47 18200875200759537169 13685833 64 18343864407582238138 13782708 43 17987796444967662567 13862211 1 18341611547164942415 13914758 101 16056607513281724577 13955234 65 18055071227401427496 14123256 34 18411425003162720842 14216079 64 18412825768028451671 14251751 18 18410290286014735972 14251752 14 18040711433642981037 14251764 30 18410011022603343318 14347332 77 17968652705986731884 14347424 109 17988641930095444569 14420673 8 18410294701130794699 14528608 73 11746934304366892305 14866123 147 18198910201956576233 15183329 4 18409731755334761867 15188451 53 16128075850195710509 15348495 7 16558460993617675307 17492 89 18050567640927665327 17857418 61 18411981368624971491 1813 80 17386275597373258469 19784866 240 18341618096583958336 1979834 28 16917076538213111118 20374829 77 18410575088979275269 20403669 9 18343305859833294806 20832881 197 18342176678244390593 21033648 29 15267065791838404936 21150785 3 12829488195237540355 21267235 1 18335424582308333883 21682296 61 18411422830352439291 2215653 11 18412820309441068493 22950370 63 18334860536574041965 23016692 55 18411143541091712604 23522609 53 18121251794086350605 23559900 14 18341607187504566457 23569943 247 18335137540843823883 270888 7 9295279543925501626 3004659 81 18186519900017280882 335352 9 18409728466075706661 3411729 13 17844520222897848696 3421961 26 18272366520840173448 3472631 163 9151164368692232962 351380 3 18334574642023093186 4073 2 18118123808243028136 4107672 100 17749951038428794885 439807 62 18259987046018092074 46194498 28 16877944979546762476 465052 167 18342462564336961524 5104073 3 17989492947921565497 53794403 172 8429725281362799134 54039377 194 18337958892518787758 543368 44 8286204951079114755 559249 180 18411135806135102623 59682541 35 10087630538546165661 59682541 52 14273727409962532586 59755656 215 18409727331903471679 6138700 20 18408604734373350907 636775 8 18128826249330368110 7970288 3 18410853231589462954 86090 222 16916248606031450838 8863177 126 18341613788404862170 960060 61 17968381238030866820 9965369 4 18343305860260380745 999808 66 17677065628642483675 > 451.63 17.69 2.47 0.96 0.16 0.07 -0.07 -12.1 0.25 -1.39 -0.38 -1.18 0.29 -0.16 > 983.278 > 246 > 2 5 10 $$$$