6603703 -OEChem-04262410083D 51 55 0 1 0 0 0 0 0999 V2000 -0.0512 1.4301 -0.0438 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7201 -2.7951 -0.3357 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3772 -2.0973 -0.1423 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5334 4.0975 -0.3091 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7448 -0.1121 0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5064 -0.4000 -1.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1161 0.6956 0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6317 -1.7762 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0195 -0.1175 -1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6274 0.9752 0.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1444 -1.4898 0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3617 0.6893 -0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8797 -1.7702 -0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4863 -0.6800 1.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2733 0.1677 0.5412 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6169 -0.8954 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0685 -0.5096 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3529 1.8986 0.3494 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4299 0.8383 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6108 3.1506 -0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0608 -1.4916 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7902 1.1628 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4076 -1.1480 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7716 0.1769 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6884 -0.4009 -2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7295 1.4719 1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 -2.7537 0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7475 0.8434 -1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -0.8909 -1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4501 1.0045 2.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3747 1.9706 0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5681 -2.3045 0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9516 -1.5208 1.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4240 0.5105 -1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1158 1.6710 -1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2882 -2.5594 -1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9337 -1.9921 -1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5508 -0.8832 1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3302 -0.6839 2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0966 0.2192 1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4624 -1.8474 0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4359 -1.0211 -1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2978 2.1711 1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5520 3.6343 -0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6748 2.8875 -1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1047 2.1853 0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8196 0.4514 0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6738 4.8978 -0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3512 3.6744 -0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8233 -2.8565 -0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9467 -2.9571 -0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 2 21 1 0 0 0 0 2 50 1 0 0 0 0 3 23 1 0 0 0 0 3 51 1 0 0 0 0 4 20 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 19 22 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 24 47 1 0 0 0 0 M END > 6603703 > 0.8 > 1 2 > 20 1 -0.56 15 0.28 16 0.14 17 -0.14 18 0.42 19 -0.14 2 -0.53 20 0.27 21 0.08 22 -0.15 23 0.08 24 -0.15 3 -0.53 4 -0.99 46 0.15 47 0.15 48 0.36 49 0.36 50 0.45 51 0.45 > 4 > 11 1 1 acceptor 1 2 donor 1 3 donor 1 4 cation 1 4 donor 6 1 15 16 17 18 19 rings 6 17 19 21 22 23 24 rings 6 5 6 7 9 10 12 rings 6 5 6 8 9 11 13 rings 6 5 7 8 10 11 14 rings 6 6 7 8 12 13 14 rings > 24 > 2 > 0 > 0 > 0 > 0 > 1 > 19 > 0064C3B700000001 > 70.9731 > 68.366 > 10319926 262 18124854804265665954 10369192 42 17415823937915792296 10498660 4 18408602539381065261 10616163 171 18339362967912558387 11045515 52 18040432192266010037 11552529 35 16988277711335155375 11578080 2 17605246597851355780 12107183 9 17614555939433157042 12166972 35 17530681026400704916 12173636 292 18049718512512595885 12236239 1 17967250897233250482 12403259 226 18341327786886055936 12553582 1 18409169926394243483 12633257 1 17987808392870003841 12788726 201 18334303041197444664 128620 24 18186802486831527430 13140716 1 18412544340507033777 13224815 77 18408603647709246986 13544653 18 18333734636930677113 13583140 156 17914873401949637202 138480 1 15167978538615319113 14081887 123 18339350894880568552 14178342 30 18046047282332267818 14223421 5 18341044134434590752 14289901 80 18334297522575770072 14790565 3 17907300949464192425 15196674 1 18412262826754317363 15664445 248 18267880543437251356 15788980 27 17458058257363224739 15961568 22 18336828701702499428 16752209 62 18264478491125054009 17349148 13 17458623393813540394 17492 89 18336544894004535610 17804303 29 18273215318120293993 1813 80 18410298055426179069 18222031 100 18271240621048978951 19141452 34 18060420248733642463 19862831 5 17603867792868078563 200 152 17676488336954191441 20510252 161 18270679745085045201 20715895 44 17754726144651392597 21033648 29 16702297940964370923 21033650 10 18047217175741850548 21267235 1 18410862091995926131 21285901 2 18201164256543104855 21421861 104 18116708522014301050 22907989 373 18262515871349204501 22950370 63 18409455799565223387 23366157 5 17900544785312801053 23402539 116 18341604915556063271 23557571 272 18343867701648327556 23558518 356 17972318408633567915 23559900 14 18272377430082991894 239999 70 18059861688236641798 3004659 81 18186519891021612710 312423 11 17896046451267219522 314173 41 18265619960193593843 335352 9 18411135862560424039 350125 39 18049446945871773888 4214541 1 18341048532222444273 474 4 17314527005147565220 5104073 3 18343300336162487402 67856867 119 18260828237476114636 7097593 13 17538553314733682394 7164475 11 18262236612706902084 9709674 26 18412829075126967130 > 471.32 10.31 2.96 1.06 2.59 2.14 0.13 -4.42 -0.07 2.41 0.37 -1.31 -0.08 -0.14 > 1046.094 > 244.5 > 2 5 10 $$$$