49795476 -OEChem-05092409403D 33 35 0 1 0 0 0 0 0999 V2000 3.7021 -3.6413 0.6068 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.9811 -1.7120 -0.2447 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3594 0.4211 -1.9321 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 2.4080 1.5574 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6287 0.5040 0.7543 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1664 2.2469 -0.3690 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7092 1.1537 1.2590 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4376 1.3307 0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7139 0.2344 0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6446 0.9197 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9376 0.2819 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1302 1.9963 -0.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7466 -1.1258 0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5964 0.7570 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0733 1.0290 -0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0526 -1.0818 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6616 -1.9634 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5116 -0.0805 -1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5440 -1.4407 -0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3236 0.4125 -0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3030 -1.6984 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4385 -0.9512 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5016 0.7184 2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6547 -0.2666 1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6182 2.6076 -1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0566 -1.5324 1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5811 1.8119 -0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0115 2.0943 -0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1855 -1.6935 0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7389 2.9430 2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 -2.0809 -1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2002 1.0073 -0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3775 -2.7624 0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 22 1 0 0 0 0 3 18 1 0 0 0 0 4 7 1 0 0 0 0 4 30 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 25 1 0 0 0 0 13 17 2 0 0 0 0 13 26 1 0 0 0 0 14 18 1 0 0 0 0 14 27 1 0 0 0 0 15 20 1 0 0 0 0 15 28 1 0 0 0 0 16 21 2 0 0 0 0 16 29 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 19 31 1 0 0 0 0 20 22 2 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 21 33 1 0 0 0 0 M END > 49795476 > 0.6 > 1 97 20 61 94 52 44 87 71 46 91 73 53 90 35 64 40 17 93 26 60 75 43 21 98 85 89 95 84 31 99 88 27 50 32 96 100 63 34 59 76 92 42 25 22 6 79 24 101 55 19 105 57 72 28 29 62 5 81 102 65 23 86 82 48 77 18 74 103 14 104 9 70 80 36 83 10 54 66 12 37 67 3 56 78 33 16 68 15 39 30 13 58 4 38 2 11 69 51 49 47 7 45 41 8 > 32 1 -0.18 10 -0.2 11 0.05 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.18 18 0.19 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 0.18 24 0.27 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.19 30 0.4 31 0.15 32 0.15 33 0.15 4 -0.68 5 0.03 6 -0.57 7 0.6 8 0.01 9 -0.14 > 3 > 7 1 4 acceptor 1 4 donor 1 5 donor 3 5 6 8 cation 5 5 6 8 10 12 rings 6 11 15 16 20 21 22 rings 6 9 13 14 17 18 19 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02F7D19400000001 > 43.0101 > 35.522 > 10692045 39 8934734253629305636 10763959 59 8790607043860275554 11128504 68 16877944931732506549 11796584 16 18130793343259165581 12107183 9 18056484950599533297 12553582 1 17846206731620289908 12596602 18 13830120698597626743 12670546 177 17530968003051303476 13402501 40 18411419505473005559 13533116 47 18059572559580594209 13685833 64 18343865545685333027 13955234 65 18058158608543533104 14251751 18 18262788554706935026 14251764 30 17561095665714619142 14366163 111 16443064984602684668 14576447 43 18336551517434260982 14617045 38 18409735083919033667 14866123 147 17837771132562816329 15183329 4 18409728431510109661 15348495 7 11887666304049363719 15352361 1 18338793407956853010 15537594 2 18343302586731040463 15664445 248 17968376848754145220 17349148 13 16702303485993769149 17492 89 18122060901943278726 17844677 252 18342740736848467977 18222031 100 17489863821677523844 193927 3 17775291551200769765 20157964 124 7925641003122620521 20281475 54 18339080380597002856 20374829 77 18335977588795176113 20403669 9 18342739589759689079 20626108 58 17680131994699838458 20645477 70 18131348647970599400 20871999 31 18040156214651862665 21033648 29 14763777504003495659 21033650 10 16661202512638981973 21150785 3 15285635547811971667 21267235 1 18334861671484397787 21315763 76 7925638786951553615 21521239 73 18337969896446371294 21641784 216 15647325300404995933 2215653 11 18412254039704683285 22849339 104 16660652899171003667 22950370 63 18409169879128595137 23016692 55 18343028795656043901 23227448 37 8141787396894027865 235170 7 17168137923344990110 23522609 53 18195840447048971473 23559900 14 18341603854652188233 239999 70 18131353038118116588 2838139 119 11458423578583516727 2871803 45 18333733503043584130 2916195 48 8574712395280707525 3004659 81 18114460059622260834 33382 64 18341897394070200851 3421961 26 18342730827952279640 345986 75 17632294540896953963 351380 3 18131070432932134495 38570 142 13756924114199154658 4259306 186 18410005516360389407 439807 62 18261111846640335691 46194498 28 17386005126054709653 465052 167 18060703896256637623 474 4 8646771109751263513 5104073 3 17917706877558163105 6433294 58 18411697664877479498 7970288 3 17774729632615000550 8863177 126 18270963578373405819 960060 61 18259705596742262670 9709674 26 18191863633939579683 9841814 1 17632567241645758360 > 433.38 14.42 2.87 1.12 13.44 1.51 -0.06 8.97 -3.9 -2.05 0.51 -1.46 -0.34 0.03 > 932.469 > 242 > 2 5 10 $$$$