1442508 -OEChem-04192404113D 54 58 0 0 0 0 0 0 0999 V2000 6.3045 -0.2492 -1.3714 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3871 0.9296 1.7596 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6916 -1.0380 0.6590 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0115 0.8910 0.1917 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4642 2.3866 -0.4182 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6796 0.3388 -0.3806 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6474 -1.9361 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4814 -3.0943 1.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9669 -2.4422 -1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6548 -4.0738 1.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1386 -3.4239 -1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9288 -4.5766 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8019 0.2615 0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8700 1.1900 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7538 2.1916 -0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4566 0.9724 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2886 0.4081 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8770 3.0558 -0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3412 1.2282 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1252 0.5123 -1.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3471 1.2204 0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1154 2.5948 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5024 0.3012 -1.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7244 1.0095 0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3020 0.5500 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6469 0.5298 0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0354 0.2535 0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1460 0.3548 0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3017 0.0016 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9873 -0.3476 -1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 -1.4451 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3590 -2.7104 2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5620 -3.6424 0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0796 -2.9492 -1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1828 -1.6094 -1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4332 -4.9266 1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5571 -3.6007 1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0687 -2.8981 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2609 -3.8211 -2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8135 -5.2233 -0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0856 -5.1916 -0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5059 -1.5015 1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4064 -0.6179 0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7209 4.0769 -0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3547 0.9010 0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 0.3178 -2.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0887 1.5789 1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9819 3.2370 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9390 -0.0566 -2.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2682 1.2261 1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0196 0.0084 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1658 0.6606 2.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3124 0.0035 0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6652 -0.6558 -1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 30 1 0 0 0 0 2 26 2 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 3 42 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 5 14 1 0 0 0 0 5 15 2 0 0 0 0 6 25 1 0 0 0 0 6 26 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 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 17 43 1 0 0 0 0 18 22 2 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 21 24 2 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 1442508 > 1 > 1 16 2 17 6 5 14 13 7 15 3 4 8 10 12 11 9 > 38 1 -0.08 13 -0.07 14 0.17 15 0.14 16 0.05 17 -0.18 18 -0.11 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.12 26 0.71 27 -0.05 28 -0.15 29 -0.15 3 -0.85 30 -0.11 4 0.33 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.37 52 0.15 53 0.15 54 0.15 6 -0.55 7 0.37 > 7.2 > 10 1 2 acceptor 1 3 cation 1 3 donor 1 6 donor 3 4 5 15 cation 5 1 27 28 29 30 rings 5 4 5 13 14 15 rings 6 16 20 21 23 24 25 rings 6 4 15 17 18 19 22 rings 6 7 8 9 10 11 12 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 001602CC00000001 > 73.2265 > 50.864 > 10050765 1 18265897054573149188 10119406 146 18341615884512719254 10299344 5 17385446493044943760 10319926 262 18341606062402093328 10411042 1 17977666738894104851 10940486 97 18260833738691119284 11007060 377 18271814471233914785 11045977 3 18202279225953643432 11135926 11 15791722006755329920 11524674 6 17989203737582017558 11545043 162 18201999984570695946 11796584 16 18413108360434786746 12236239 1 17240489091287899156 12522641 33 18340485557232474909 12597179 24 18272653407000787143 12616971 3 17240488026900290636 12643181 29 18342174462832582194 12655364 131 14835578921060630886 12788726 201 17973176303235442839 13540713 5 17897178028773064724 13757389 114 18334859394229052485 14840074 17 16950279598917369674 14844126 61 18268991049917748931 14856354 85 16660657240728681449 14866123 147 18337109072751016443 15042514 8 18265055911340429195 15131766 46 15215303146566289222 15230672 131 18336262328749625666 15348495 7 18272646900932351152 15439362 3 17973722481499575457 15444296 121 18187374224378246313 15849732 13 17748830691634986757 15927050 60 18411415077557213959 18681886 176 18187363229678894905 20721686 146 17096921361883229861 21133410 171 17259280978032334082 21133410 52 15464642963995087900 21133665 82 18269277872381418142 21639891 77 18129384959353814235 21781055 127 18125468352775736933 23516275 137 17971206828791717674 23559900 14 18273491286970465584 23569943 247 14403805094574766268 249057 3 18334577940848614380 25269216 80 18116733974676273166 3383291 50 18409731807159907931 3610482 184 17749970945881396702 397830 11 18129656552038232872 4015057 19 17274526724330805977 4017518 198 18412265004060721975 4073 2 18412542146290233850 4144715 1 18341613776084827024 44062 13 18340207487663812682 4408954 64 16810424078097423283 44802255 64 17894905188241176133 484985 159 18261666094942860879 513202 73 18197781213451386638 5265222 85 18337116765020969404 5364581 5 18197769119588424584 563151 40 18259987063308874714 57527293 21 17699301163311163711 58083652 198 15626219136024296330 58260988 114 16154288220524110849 58902169 19 17748835120721838636 59755656 520 18410847738178033565 6009941 240 18272088301717165554 6669772 16 18271248192934423687 6691757 9 18411987953295139705 68570916 9 18261391222105941444 7226269 152 18273214166600138633 9896288 288 18334021575475158019 > 595.44 19.1 4.19 1.29 38.74 5.92 0.07 -7.12 0.03 -10.42 -0.05 1.02 0.43 0.76 > 1298.768 > 324.8 > 2 5 10 $$$$