53362017 -OEChem-03292404103D 45 47 0 0 0 0 0 0 0999 V2000 -5.1257 2.0506 -0.7158 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1588 -3.0234 -0.2971 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.8695 0.9943 0.5416 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8462 0.5257 1.3628 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6341 1.5648 2.7111 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2169 -0.5699 -0.7081 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4993 0.8189 -2.1955 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6221 -0.6699 0.2094 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8458 0.0657 -0.0850 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8152 0.9856 -0.0538 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2494 1.2446 -0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4622 -0.0532 1.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8430 0.4522 -1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6212 -1.0557 1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0019 -0.5504 -1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7253 -1.6284 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5363 0.5710 -0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5575 1.7253 -0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6747 0.8279 -0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2012 1.1558 1.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9353 0.3840 -0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9881 -0.0637 -1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2667 -0.5185 -0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3173 0.3800 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4215 -1.8571 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5226 -0.0601 0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6269 -2.2973 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6773 -1.3988 0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7170 -0.4031 1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8259 0.9216 1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 1.4604 -0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3794 0.4759 -2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0824 -1.0773 2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2327 -2.0632 1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6377 -1.5254 -1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7446 -0.1984 -1.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2138 -1.6802 1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3926 -2.6363 -0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4912 -1.3121 -0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0314 1.9468 0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5373 2.1654 -1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8864 2.5019 0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9512 -0.1175 -2.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7649 -3.3369 0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6095 -1.7596 1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 20 2 0 0 0 0 6 17 2 0 0 0 0 7 19 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 17 1 0 0 0 0 10 40 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 28 2 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > 53362017 > 0.8 > 1 26 56 34 62 60 29 18 37 23 50 3 41 19 54 52 10 32 61 30 40 25 28 15 47 31 59 53 20 49 11 17 45 55 51 14 33 35 2 43 38 16 21 4 27 7 48 58 22 57 13 42 36 39 6 8 44 9 24 5 46 12 > 32 1 -0.18 10 -0.42 11 -0.42 12 0.27 13 0.27 14 0.27 15 0.27 16 0.27 17 0.57 18 0.36 19 0.62 2 -0.18 20 0.58 21 0.12 22 -0.18 23 0.03 24 0.18 25 0.18 26 0.18 27 -0.15 28 -0.15 3 -0.18 4 -0.24 40 0.37 43 0.15 44 0.15 45 0.15 5 -0.38 6 -0.57 7 -0.57 8 -0.81 9 -0.55 > 6.6 > 8 1 10 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 5 4 11 19 20 21 rings 6 23 24 25 26 27 28 rings 6 8 9 12 13 14 15 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 032E3D6100000001 > 59.5282 > 40.597 > 10 15 16702297962966331520 10165383 225 18340771447895008145 10299344 5 17967254191293630254 10319926 262 18270956951412461057 10670039 82 13840254871479779694 10674148 151 18040433295613422353 11135926 11 18334285449001331607 11297750 10 14330920697467624484 11456790 92 17703524285307100691 11524674 6 17918273177486290167 117089 54 17244999477396803755 11719270 70 18202004322203185838 11796584 16 18342180002849907031 11991303 11 13045954520295204384 12166972 35 18260551156024341644 13540713 4 15983439343475031916 13540713 5 14997940486908395324 13668630 136 18334575716682860598 13782708 43 18269832185034404687 13885169 127 18335983086348481868 13911987 19 13840257105142243841 14251752 14 18335137583507879693 14420673 8 18335984255070242139 14767858 380 15502370127989048192 14856354 85 18114181956468989063 15021287 119 17603592932732101197 15119646 104 17894910690247665714 15183329 4 15574709197283242400 15198563 99 15068609457805596182 15230672 131 18408317770375922515 15348495 7 17703220853344300482 15352257 5 18333168367004952834 15419008 91 18267845277624775008 15961568 22 9223241753581355979 17980427 23 13183019657283636529 18643901 69 17967817120089077246 19841028 212 18189331270210525138 21150785 3 13045945698669136938 21267235 1 17240205447969518813 21365058 27 14996283626201124401 21792934 111 16702300135523873792 22224240 67 13973965398170289548 23035841 295 18408041822768329431 23198884 109 17312824892132677065 23516275 137 18042702601761792890 23522609 53 17677919875509317756 23559900 14 18270113664390712809 23569943 247 17313651647155709555 23576562 1 13913178997278001463 24771293 8 13254800152573227945 249057 3 18408603669601152941 3004659 81 18334296500399868804 3383291 50 17632297899709559335 397830 11 17916293025620996040 4098825 35 18040152903000008037 4107672 100 17895187762740557757 5104073 3 16199297883799629915 5265222 85 18266187308035147831 5381727 24 18201720666311184743 559249 180 18409166628117920455 59755656 520 16515686654534634529 6009941 240 18342738464631270573 6371380 46 18201996647259768163 999808 66 17530974613623345731 > 557.87 23.73 2.19 1.57 27.77 1.11 -0.47 9.79 -1.71 -2.57 -0.36 0.82 -0.69 0.37 > 1127.948 > 330.2 > 2 5 10 $$$$