12139413 -OEChem-04192421533D 46 48 0 0 0 0 0 0 0999 V2000 -0.7221 -1.4083 1.0774 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7865 -1.0849 -0.5279 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.4451 -2.5345 0.4305 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4496 -1.0739 -0.7209 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0764 0.7208 0.4624 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4351 2.2748 -0.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6561 -1.4146 -0.0946 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5805 -0.5079 0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 0.3799 0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2729 -0.1765 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8095 -1.4226 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9896 -1.3273 -2.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2537 1.9656 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2613 0.0774 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9060 -0.2778 0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0285 -0.2805 1.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8615 0.6101 2.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4617 1.3309 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 0.2784 2.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6910 -0.1889 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2258 -0.1072 -2.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3164 -0.8362 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7783 3.0740 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7374 1.6638 -0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5821 -0.4918 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7927 0.7570 -0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8758 -0.3120 -1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8698 -1.9415 0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2178 -2.1438 -1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5610 -2.1587 -2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9534 -1.6760 -2.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0301 -0.5160 1.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1989 1.0451 2.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 0.4558 3.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7660 0.2256 -1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3350 0.6104 0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7057 -0.4508 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7474 0.7883 -2.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2921 0.1043 -3.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8172 -0.2786 -3.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1360 -1.8087 0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6326 2.7606 -0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1245 3.2988 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3530 3.9823 -0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9170 2.6373 -1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7650 1.0609 -1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 7 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 13 2 0 0 0 0 6 18 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 16 2 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 27 1 0 0 0 0 11 20 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 21 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 14 22 1 0 0 0 0 16 19 1 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 24 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 25 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 26 46 1 0 0 0 0 M CHG 2 2 -1 7 1 M END > 12139413 > 0.8 > 3 4 1 2 > 31 1 -0.57 10 -0.15 11 0.37 12 0.37 13 0.45 14 0.09 15 0.54 16 -0.15 17 -0.15 18 0.18 19 -0.15 2 -0.52 22 -0.15 23 0.06 24 -0.15 25 0.13 26 -0.15 27 0.15 3 -0.52 32 0.15 33 0.15 34 0.15 4 -0.84 41 0.15 45 0.15 46 0.15 5 -0.24 6 -0.63 7 0.91 8 0.1 9 0.12 > 5 > 8 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 cation 6 14 18 22 24 25 26 rings 6 5 6 13 14 15 18 rings 6 8 9 10 16 17 19 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00B93B9500000003 > 112.8261 > 40.707 > 10076449 9 17703795821470654310 11089746 13 16370730322767667974 12166972 35 16733531742310540504 12236239 1 17168138997434499248 12788726 201 17823133411197605553 13402501 40 18131353003226109294 13533116 47 16415480471334462371 13583140 156 15769489824820953105 13673619 4 17989208140081699168 13685833 64 17846499235630183922 13690498 29 18040713676159137813 13782708 43 18059290960039698014 14251757 5 17459202935136787459 14289278 72 10447113592978032372 14294032 229 17752198393579615597 14386348 63 18130785633951195918 14790565 3 17259063991862543537 16752209 62 18113614547563885936 1813 80 18342462538398826557 18222031 100 18410289233425975793 18681886 176 18186801388074104740 19026451 147 18260838111690383308 20028762 73 18268699692801785671 20511986 3 17385719210324388302 20567600 254 10809340066016761610 21033648 29 17631429251369093377 21267235 1 18333731352019310395 21315763 76 15647058166302895902 21521721 280 15769480016365901610 21623969 137 17418375779316564622 21859007 373 14115865010734917057 21968339 14 13840251594773030208 2297311 6 18410290298715131969 23016692 55 18334576845773670381 23557571 272 18342457010775682752 23559900 14 18410285917564043152 239999 70 18202275914602222138 2838139 119 14851605466422905199 3004659 81 17967530181428402764 335352 9 18261666022819155213 3411729 13 18118111709474006600 3633792 109 15769198450767882653 4409770 3 14073000244556643514 46194498 28 18201719557592762372 59755656 215 18410568466894513967 6823239 73 18411132558807836200 7237137 82 17603857867742204333 86090 222 17560816423731201166 8863177 126 17989200490460536982 > 497.54 14.59 2.15 1.88 4.07 0.83 0.22 -8.93 3.74 1.76 0.34 -3.12 -0.05 1.78 > 1074.709 > 273.6 > 2 5 10 $$$$