44564994 -OEChem-05082414533D 51 55 0 0 0 0 0 0 0999 V2000 5.7874 -3.6127 0.1433 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.3703 -1.3024 -0.1298 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2025 -1.3872 0.0463 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6790 1.5798 -0.8722 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8291 3.4324 0.1537 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5781 2.5240 -1.8760 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9323 0.3162 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4098 -0.3771 -1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4732 -0.4318 1.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4250 0.4767 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9271 -0.5639 -1.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9881 -0.6165 1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6135 -0.6614 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 -0.4687 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8702 1.7544 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6443 0.7993 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4824 1.9318 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7657 0.6091 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0061 -0.7454 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2459 -1.4900 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8099 1.5960 0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1286 -1.3544 1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5594 -2.3428 -0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8842 2.4872 1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3249 -2.0715 1.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7557 -3.0600 -0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9247 3.3917 1.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6384 -2.9243 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6496 2.5115 -0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3840 1.3189 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1199 0.2168 -2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9322 -1.3583 -1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2285 0.1232 2.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0010 -1.4176 1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4321 0.4086 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2311 -1.1148 -2.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3362 -1.2057 1.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4957 0.3537 1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9420 -2.2285 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0261 -1.6642 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5071 2.6357 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0683 2.9356 0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3310 -2.3898 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8999 -0.7006 2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8860 -2.4586 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1840 2.4896 2.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0119 -1.9672 2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0009 -3.7232 -1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0649 4.1305 1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4854 1.8510 -2.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3253 3.2045 -1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 39 1 0 0 0 0 3 14 1 0 0 0 0 3 19 1 0 0 0 0 3 43 1 0 0 0 0 4 21 2 0 0 0 0 4 29 1 0 0 0 0 5 27 1 0 0 0 0 5 29 2 0 0 0 0 6 29 1 0 0 0 0 6 50 1 0 0 0 0 6 51 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 44 1 0 0 0 0 23 26 2 0 0 0 0 23 45 1 0 0 0 0 24 27 2 0 0 0 0 24 46 1 0 0 0 0 25 28 2 0 0 0 0 25 47 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 44564994 > 0.8 > 1 16 3 9 14 15 10 7 8 2 12 18 13 6 11 4 17 5 > 39 1 -0.19 10 -0.14 11 0.27 12 0.27 13 -0.15 14 -0.15 15 -0.15 17 -0.15 18 -0.05 19 -0.2 2 -0.9 20 0.05 21 0.36 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.16 28 0.19 29 0.72 3 0.03 39 0.36 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.27 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.4 51 0.4 6 -0.9 7 0.14 > 4.2 > 12 1 2 cation 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 1 6 donor 4 4 5 6 29 cation 5 3 14 16 18 19 rings 6 10 13 14 15 16 17 rings 6 2 7 8 9 11 12 rings 6 20 22 23 25 26 28 rings 6 4 5 21 24 27 29 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 02A8020200000001 > 69.4529 > 60.99 > 10050765 1 18410292472153862593 10165383 225 18263370355419985828 10190108 129 17762349406559114563 10369192 42 11743249849682496250 10411042 1 18267866078108548370 11445158 3 18340197514385989502 11475781 23 16951102038495366207 11578080 2 16085929310767385416 11963148 33 18191583271201903099 12107183 9 17985278370172061865 12166972 35 18202280260550099738 12616971 3 18202279196157709159 12730499 353 18339651164655161417 13009979 54 17844814689564619120 13140716 1 18410293648774305555 13383668 362 18197762483542088714 13533116 47 18410575102238678153 13540713 5 18269854033153712353 1361 4 18265613376811335859 13782708 43 18040715840722960507 13955234 65 18341046406219109240 14114211 68 18118423940647947516 14790565 3 17545324541319055841 14955137 171 18199465463801921034 15081414 286 18261675965162504365 15082195 135 18186238450864135861 15238133 3 16773526486413477643 15250474 111 17846204610323827159 15324884 4 17696725802574012814 1577012 14 18059861697385544075 15927050 60 18126564763816387902 16991971 28 18271254816095818990 16993427 108 17971740083214997586 17844677 252 18336548227457501333 1813 80 18267021648925536642 19377110 9 17918273173528367473 19841028 212 18337951294953977179 20028762 73 18272928298368275991 20554085 129 18128246986653280568 20771845 171 17895762918590062077 21033648 29 17271699729453403778 21049683 271 18335711524873585508 21267235 1 18341052900073003906 21344244 246 18337119999553220022 21344244 78 18059282189304698840 21792934 111 18342448215764219057 22182313 1 17823115909310856917 22311459 1 18266178516427827977 23081809 10 18131351926090624521 23522609 53 18057351494701312865 23559900 14 18339349769772950515 249999 5 18339639040279022232 25147074 1 18272100357268788281 255183 451 18341337686764451166 312423 11 18341057328595450601 3411729 13 18261390109223771000 34797466 226 17023186076372901269 350125 39 18409730625484550057 46194498 28 18113051623712565108 5104073 3 18410863144774532849 5385378 56 18341612672183065424 5912855 24 18055625364377382583 59755656 215 18335986458256511964 70251023 43 18337110055933913451 9841814 1 18188198815444363418 9962374 69 18340757209102826655 > 564.63 15.63 4.08 1.24 26.97 0.76 0.13 -7.83 0.93 -9.99 0.02 -0.11 0.17 -0.6 > 1260.253 > 300.6 > 2 5 10 $$$$