1733268 -OEChem-05032419333D 45 47 0 0 0 0 0 0 0999 V2000 -3.5336 -2.9601 -0.3407 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.3901 2.1912 -0.5521 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1211 0.5914 1.4006 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3803 1.5990 2.7338 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9074 -0.5681 -0.6728 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7927 0.8684 -2.1659 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3208 -0.7466 0.1829 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5588 0.0379 -0.1186 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5422 0.9729 -0.0772 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0240 1.2804 0.0201 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5700 0.4285 -1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1625 -0.1167 1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7134 -0.5914 -1.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3061 -1.1363 1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4093 -1.7215 0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2504 0.5724 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2892 1.7413 -0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9597 0.8772 -0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4679 1.1988 1.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2223 0.4501 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2854 0.0174 -0.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5662 -0.4202 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7525 -1.7592 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5708 0.5120 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9638 -2.1731 0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7820 0.0983 0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9785 -1.2442 0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9731 1.4263 -0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1147 0.4789 -2.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4062 -0.4690 1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5382 0.8454 1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3369 -1.5536 -1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4673 -0.2369 -1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7588 -1.1846 2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9037 -2.1335 0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8891 -1.8003 1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 -1.4032 -0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0632 -2.7185 -0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7769 1.9337 0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2696 2.1819 -1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6348 2.5120 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2554 -0.0380 -2.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1341 -3.2152 0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5837 0.8084 0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9216 -1.5663 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 19 2 0 0 0 0 5 16 2 0 0 0 0 6 18 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 16 1 0 0 0 0 9 39 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 1733268 > 0.8 > 1 16 12 6 11 5 10 18 14 13 19 9 17 4 8 3 2 15 7 > 32 1 -0.18 10 -0.42 11 0.27 12 0.27 13 0.27 14 0.27 15 0.27 16 0.57 17 0.36 18 0.62 19 0.58 2 -0.18 20 0.12 21 -0.18 22 0.03 23 0.18 24 0.18 25 -0.15 26 -0.15 27 -0.15 3 -0.24 39 0.37 4 -0.38 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.57 7 -0.81 8 -0.55 9 -0.42 > 6.6 > 8 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 donor 5 3 10 18 19 20 rings 6 22 23 24 25 26 27 rings 6 7 8 11 12 13 14 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 001A729400000001 > 56.9838 > 40.597 > 10 15 16702297962902989008 10299344 5 18040156210309188942 10670039 82 13912593940378341230 10674148 151 17894909624784598257 11297750 10 14258864202777813444 11456790 92 17631749265804996955 11524674 6 17846778529233403807 11646440 116 17131836473338365016 117089 54 17244719097837155211 11991303 11 13118292493945456976 12166972 35 18334017228546741476 13257819 101 8646503894245376339 13540713 5 14997941586267055269 13668630 136 18334858286786554454 13782708 43 18269832176576280423 13885169 127 18335701607066260932 13911987 19 13840258204769961649 14251752 14 18335137579339525949 14420673 8 18408887369334103291 14767858 380 15574709196866549768 14856354 85 18260550035248464591 15021287 119 17676496046953783765 15119646 104 17894910685884107170 15183329 4 15502371223379795200 15198563 99 15140949626263284287 15348495 7 17559950085782302971 15352257 5 18334294262543001110 15419008 91 18268409322705186080 15961568 22 9079126565647905419 17980427 23 13110960963881806369 19841028 212 18189331261583673770 20691028 202 11167353143229830858 21150785 3 13695588849679681922 21792934 111 16702302334504905361 22224240 67 14045741517104893332 23035841 295 18410013242916935999 23198884 109 17313106362935765737 23516275 137 17970362420292543907 23522609 53 17678483924837255716 23559900 14 18270112565000384857 23569943 247 17168974591442457649 23576562 1 13913180092563201207 2838139 119 9007059041429051131 3004659 81 18334015021033245300 3383291 50 17632579370581180807 397830 11 17845079847912702994 4107672 100 18041274370933410557 465052 167 18411700994056596932 5104073 3 16127520656758117587 5265222 85 18266468778790711735 559249 180 18408602561488683535 59755656 520 16370729218982373449 6009941 240 18270962341380626529 999808 66 17604159211469689419 > 535.42 22.14 2.22 1.59 26.54 0.89 -0.52 12.54 -1 -2.46 -0.37 0.64 -0.73 0.47 > 1089.231 > 314.7 > 2 5 10 $$$$