20656536 -OEChem-10101916363D 44 46 0 1 0 0 0 0 0999 V2000 -6.6889 -2.3893 -0.9568 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4289 -0.4103 -1.2532 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5795 2.2135 0.1327 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2933 0.9890 1.8669 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2560 -0.9395 -0.1583 O 0 5 0 0 0 0 0 0 0 0 0 0 5.8502 -1.4545 -2.1144 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0401 0.6979 -2.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3689 1.7729 -0.5745 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.1935 3.4220 -0.4379 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4585 2.2476 1.5972 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7189 -0.5622 0.7788 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6592 -1.8828 0.3889 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4972 -1.0309 0.6071 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4678 -0.6018 1.2736 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3454 -1.3196 1.4430 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5019 -2.3352 0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5538 -0.1181 1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 0.1799 0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0478 -3.7357 0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9344 -0.4145 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9216 1.5216 0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0787 0.3328 -0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5564 -0.3354 0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7215 0.9197 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0659 2.2691 0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1443 1.6746 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7323 0.1454 -1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8096 1.1604 -0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4795 -1.3500 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5673 -1.1098 -0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8846 0.4428 -2.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5781 -1.6366 2.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 -3.7356 -0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2255 -4.1876 1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8451 -4.3242 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -1.4610 -0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1305 2.0531 1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1191 3.3132 0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0281 2.2748 -0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9503 2.1291 -1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3462 -2.3270 0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8653 -0.2141 -3.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8334 0.3149 -1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8597 1.4736 -2.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 22 1 0 0 0 0 3 8 1 0 0 0 0 3 9 2 0 0 0 0 3 10 2 0 0 0 0 3 24 1 0 0 0 0 4 17 2 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 16 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 16 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 25 2 0 0 0 0 21 37 1 0 0 0 0 22 26 2 0 0 0 0 23 24 2 0 0 0 0 23 29 1 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 28 40 1 0 0 0 0 29 30 2 0 0 0 0 29 41 1 0 0 0 0 31 42 1 0 0 0 0 31 43 1 0 0 0 0 31 44 1 0 0 0 0 M CHG 2 5 -1 8 -1 M END > 20656536 > 0.8 > 2 110 12 105 113 106 45 84 69 23 78 64 29 117 103 91 56 37 50 85 21 61 111 68 48 63 82 109 38 31 20 36 43 10 90 59 118 18 60 46 114 62 96 115 41 55 17 6 95 99 74 9 71 102 100 16 34 35 88 104 97 30 4 57 14 89 66 94 87 108 51 32 93 33 92 75 53 47 72 22 98 101 52 5 76 70 24 107 77 119 3 40 86 79 42 54 25 15 44 65 58 67 73 28 49 27 8 112 83 11 26 13 19 7 39 116 80 81 1 > 37 1 -0.18 10 -0.82 11 -0.11 12 -0.51 13 -0.25 14 -0.18 15 0.37 16 0.33 17 0.57 18 0.12 19 0.06 2 1.46 20 -0.15 21 -0.15 22 -0.01 23 0.18 24 -0.01 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 1.46 30 0.18 31 0.14 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.82 6 -0.82 7 -0.82 8 -0.82 9 -0.82 > 5.4 > 13 1 10 acceptor 1 12 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 2 5 6 7 anion 4 3 8 9 10 anion 5 11 12 15 16 17 rings 6 18 20 21 22 25 26 rings 6 23 24 27 28 29 30 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 013B319800000002 > 75.6012 > 66.117 > 10 15 9655575210495919870 10498660 4 18261101972694768417 10591671 39 17895198843692766867 10670039 82 18259985951059953076 10693767 8 17988642935629832518 10763959 59 17531247275105410900 11135609 12 10952052260134267722 11578080 2 17242996979148633781 11991303 11 17676775369667050290 12954195 1 18272373031852208737 13668630 136 17132123437689403502 13782708 43 17775566459167255934 13947930 73 12750656539624827557 14528608 73 18335129912875481259 14931854 50 18410565163879891437 15183329 4 18334581218388085282 15324884 4 18049440645513545315 15575132 122 17603860083729018821 15961568 22 17313098623204083287 16110190 28 9727628418923735354 16994733 274 15864614095880671453 17492 54 17967247594213794881 1813 80 13973968726822490552 190975 80 11095877172913456030 19958102 18 18411989044343751598 20567600 247 16558748996865594126 20775438 99 17270569680628907422 21344244 181 17846219994184726006 21521239 73 17917991693977361158 21637258 2 15482670186712432699 21859007 373 18335126593457112088 22122407 14 14851614279727367300 221357 26 18343864424562056568 22393880 68 18341047424189836968 23536364 44 18059577944826512000 23559900 14 18264757922067402329 23569914 152 17621868795722854775 23576562 1 17970640795140856862 2838139 119 17385724690375701076 3103668 31 17974004248292651547 3117164 225 8862936191379342127 46194498 28 18131633404798300716 484989 97 18339364191957022226 5171179 24 11461746195612335209 59755656 215 18408321086085101294 6669772 16 16915639575415627266 7226269 152 11963380835286241759 999808 66 14261635040608433303 > 586.52 18.46 3.08 1.65 7.67 0.37 0.4 0.88 13.65 -1.63 -0.43 0.35 -0.01 0.67 > 1243.923 > 329.8 > 2 5 10 $$$$