80763 -OEChem-10101915283D 36 40 0 0 0 0 0 0 0999 V2000 -2.0451 4.0729 0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7762 -3.4881 -0.0012 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2098 -0.4435 0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9900 -2.2374 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9894 2.8232 0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9949 2.1698 -0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2975 -0.8443 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4306 0.2618 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9782 0.1327 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9956 1.5551 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7785 1.2854 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 -0.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6424 -1.2008 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3223 0.4948 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1170 -1.2860 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4758 1.7117 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8951 -0.1305 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1904 2.6947 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2544 1.1951 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1937 2.5582 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4871 -1.9122 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7164 0.5985 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7387 -2.5418 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2926 -0.2257 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -1.8126 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4922 -0.5601 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1309 -2.6345 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9067 -1.4779 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8915 -1.7704 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6443 3.6832 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1988 1.5727 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1578 -3.4604 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9236 0.6590 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4899 -2.7136 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6096 -3.6094 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9904 -1.5511 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 26 1 0 0 0 0 4 13 2 0 0 0 0 5 16 2 0 0 0 0 6 19 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 29 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 10 18 2 0 0 0 0 11 19 1 0 0 0 0 11 20 2 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 23 2 0 0 0 0 17 19 1 0 0 0 0 17 24 2 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 21 25 2 0 0 0 0 22 26 2 0 0 0 0 22 31 1 0 0 0 0 23 27 1 0 0 0 0 23 32 1 0 0 0 0 24 28 1 0 0 0 0 24 33 1 0 0 0 0 25 26 1 0 0 0 0 25 34 1 0 0 0 0 27 28 2 0 0 0 0 27 35 1 0 0 0 0 28 36 1 0 0 0 0 M END > 80763 > 0.6 > 1 > 36 1 -0.18 10 0.09 11 0.09 12 0.1 13 0.4 14 0.09 15 0.09 16 0.4 17 0.09 18 -0.15 19 0.4 2 -0.18 20 0.18 21 0.18 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.18 27 -0.15 28 -0.15 29 0.4 3 -0.18 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.57 5 -0.57 6 -0.57 7 -0.6 8 0.1 9 0.09 > 0 > 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 6 12 14 21 22 25 26 rings 6 15 17 23 24 27 28 rings 6 7 8 10 12 14 16 rings 6 8 9 10 11 18 20 rings 6 9 11 13 15 17 19 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 00013B7B00000001 > 98.0052 > 50.832 > 10050765 1 18194402191866965762 10411042 1 18338799043665822351 10595046 47 18334579023707120324 10616163 171 18412263900454021310 10693767 8 17984120816393593207 11578080 2 16879611693130355991 11963148 33 18409441505957351490 12107183 9 17688305690240207179 12166972 35 17749671890896798309 12403259 226 18412259545204683081 12553582 1 18339626936602505638 12788726 201 18334289838393909907 13140716 1 18413112740906023713 13402501 40 18410855477661946122 13631057 29 18412545401448234736 13642711 20 16318359149053747581 138480 1 15240322010029289445 14790565 3 17328307355476228757 14866123 147 18268433434888332737 15042514 8 18411139117550074273 15131766 46 15050011339180873624 15196674 1 18410856551049900452 15320467 1 18410856563983405422 15352361 1 18410574006858493635 16087824 20 18337953377997193765 17492 89 18339079264053770310 17857418 61 18409729568827350890 1813 80 17530961406018707180 18608769 82 18413386558135088290 18681886 176 18410571825822170560 19591789 44 18410855499078448475 20028762 73 18343582980014516806 20721686 56 18336547243572374280 20775438 99 16761643205475525631 21133410 171 17545824617278736991 21236236 1 18341050735862550217 21267235 1 18410299133056625891 21279426 13 18335413578754940189 21478907 32 18410292502022935161 21792934 111 18341325669952417561 221490 88 18336550515894335440 23522609 53 18122097344202929445 23559900 14 18411410717811344185 24893989 43 16618722163894344887 3004659 81 18114457950455266376 335352 9 18410571782930442109 338550 245 18335986458066471662 350125 39 18411420609189540032 3882209 13 17119128537284365278 4073 2 18042127707414273026 4214541 1 18410855447459693637 46194498 28 17458903867736012340 463206 1 18265897054108951535 5104073 3 18343297046597359672 5309563 4 18339643450836057351 59755656 215 18408321081600282015 9709674 26 18269558238966598070 > 559.25 13.5 4.08 0.61 6.97 1.48 0 -7.5 0.01 -2.03 0 0.01 -0.01 0 > 1258.471 > 296.3 > 2 5 10 $$$$