13976 -OEChem-04252401293D 36 40 0 0 0 0 0 0 0999 V2000 2.5888 2.5896 -0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5886 -2.5894 -0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4050 -1.4551 -0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4051 1.4554 -0.0016 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2206 0.6669 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2205 -0.6666 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2011 -0.7376 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2010 0.7379 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0300 1.4023 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0299 -1.4019 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7751 0.5515 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7751 -0.5515 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6677 -0.8490 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6678 0.8490 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5325 1.3668 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5323 -1.3666 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0275 1.1723 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0275 -1.1725 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8361 -1.6186 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8363 1.6184 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1826 0.3910 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1826 -0.3916 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0877 -1.0004 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0878 0.9998 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0509 2.4896 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0508 -2.4891 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3596 -2.4658 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3598 2.4660 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1227 2.2543 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1223 -2.2546 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7804 -2.7044 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7810 2.7042 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1590 0.8671 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1589 -0.8678 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9902 -1.6050 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9904 1.6043 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 16 2 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 3 27 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 4 28 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 17 2 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 17 21 1 0 0 0 0 17 29 1 0 0 0 0 18 22 1 0 0 0 0 18 30 1 0 0 0 0 19 23 1 0 0 0 0 19 31 1 0 0 0 0 20 24 1 0 0 0 0 20 32 1 0 0 0 0 21 23 2 0 0 0 0 21 33 1 0 0 0 0 22 24 2 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 M END > 13976 > 0.6 > 1 > 36 1 -0.57 10 -0.15 11 0.09 12 0.09 13 0.1 14 0.1 15 0.4 16 0.4 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.15 26 0.15 27 0.4 28 0.4 29 0.15 3 -0.6 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.6 5 0.09 6 0.09 7 0.1 8 0.1 9 -0.15 > 0 > 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 6 11 13 17 19 21 23 rings 6 12 14 18 20 22 24 rings 6 3 5 7 11 13 15 rings 6 4 6 8 12 14 16 rings 6 5 6 7 8 9 10 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 0000369800000001 > 89.3204 > 55.913 > 10 15 18335132138154324992 10906281 52 18340506498585869359 11315181 36 17846782918420369825 11524674 6 17060336327285052623 11578080 2 16986294230823111722 12107183 9 17690280408807113467 12166972 35 18411140259463093289 12236239 1 18410855455833194505 12403259 415 18336816546174625973 12516196 113 18059853969711009984 12788726 201 17774724143319293881 13402501 40 18410855451538227263 13533116 47 17417813894636475046 14251764 18 18410855473013063694 14341114 176 18410298016343932464 14790565 3 18410015416133516369 15183329 4 18410573967971581977 15196674 1 18410573993741385728 15788980 27 18333454248200838673 17857418 61 18411981368661875308 1813 80 17022620875318423684 18681886 176 18343294898823391952 19141452 34 18410292531655079326 200 152 18131349713111692553 21033648 29 17895177901443060861 21130935 74 18272651238142821490 21236236 1 18341332206697514793 21267235 1 18410017649885704003 21279426 13 18338517409020772791 21421861 104 17823124641243211298 21709351 56 18335695053252064317 21792934 111 18340753850727941280 23402539 116 18272083903290911509 23522609 53 18193587560139243764 23536379 177 18410575071778177249 23559900 14 18341607165554859392 3004659 81 18334014974215710446 335352 9 18410855464423129533 34797466 226 17417818370124097404 34934 24 18410289203066266538 350125 39 18410293605412954749 3545911 37 18411419513893459424 3680242 22 18261388893690166746 4073 2 18041283278827301858 4214541 1 18410573994105434565 4340502 62 16443066084478192874 4463277 17 18410575076078419074 5104073 3 18410855481602999185 542803 24 17458347446280410806 559249 180 18410008814826817699 59755656 215 18411704257746815366 59755656 520 17167860881085784915 6138700 20 18336829689032709162 6328613 192 18334300898314842612 67856867 119 18339642359861779076 9709674 26 18263647440501795602 9996256 80 18411981390659289031 > 472.21 15.44 2.12 0.6 0 0 0 0 -0.02 0 0 0 0 0 > 1087.611 > 239 > 2 5 10 $$$$