323135 -OEChem-05062404073D 48 52 0 0 0 0 0 0 0999 V2000 1.5756 -4.9629 -0.0238 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6711 -1.0499 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7409 -1.0702 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6358 1.4000 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7761 1.3797 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3411 0.1850 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4460 0.1448 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3756 -2.2652 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4100 -2.3054 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3050 2.6352 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4806 2.5950 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6957 -3.4834 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6954 -3.5034 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5903 3.8332 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8007 3.8132 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7837 0.2070 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8887 0.1240 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9725 0.2249 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0776 0.1066 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4027 0.2463 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5078 0.0856 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1134 -0.7301 0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 1.2433 -0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1877 -1.0203 -0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2199 1.1708 0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5081 -0.7092 0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4788 1.2641 -0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5823 -1.0408 -0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6146 1.1501 0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1907 0.2877 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2958 0.0442 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4629 -2.2936 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4942 -2.3807 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3891 2.7109 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5665 2.6392 0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2390 -4.4447 -0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1199 4.7815 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3574 4.7458 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5952 -1.5139 1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5429 2.0113 -1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6452 -1.8738 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7030 2.0400 0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0626 -1.4694 1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0105 2.0404 -1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1128 -1.9017 -0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1704 1.9950 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2766 0.3039 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3818 0.0282 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 6 2 0 0 0 0 2 8 1 0 0 0 0 3 7 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 2 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 12 2 0 0 0 0 8 32 1 0 0 0 0 9 13 2 0 0 0 0 9 33 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 3 0 0 0 0 17 19 3 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 39 1 0 0 0 0 23 27 2 0 0 0 0 23 40 1 0 0 0 0 24 28 1 0 0 0 0 24 41 1 0 0 0 0 25 29 2 0 0 0 0 25 42 1 0 0 0 0 26 30 2 0 0 0 0 26 43 1 0 0 0 0 27 30 1 0 0 0 0 27 44 1 0 0 0 0 28 31 2 0 0 0 0 28 45 1 0 0 0 0 29 31 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 M END > 323135 > 0.6 > 1 > 44 1 -0.18 10 -0.15 11 -0.15 12 0.18 13 -0.15 14 -0.15 15 -0.15 16 -0.07 17 -0.07 18 -0.07 19 -0.07 20 0.07 21 0.07 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 30 -0.15 31 -0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 6 0.07 7 0.07 8 -0.15 9 -0.15 > 0 > 5 6 2 3 4 5 6 7 rings 6 2 3 8 9 12 13 rings 6 20 22 23 26 27 30 rings 6 21 24 25 28 29 31 rings 6 4 5 10 11 14 15 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0004EE3F00000001 > 88.0488 > 25.426 > 10050765 1 18050568439274156493 102385 1 17834395614258237520 10411042 1 18050568448487167919 10906281 52 18263662726364131713 10930396 42 18269531963095270696 1100329 8 18338797943399658185 11135926 11 18411128122507663119 11136131 41 18190175681311470523 11719270 70 18409727348350617819 12133447 93 18129394729893469372 12838862 33 18338782477222425285 13140716 1 18267865162742210409 13617811 41 18335151869117746212 13911987 19 18335686235351500207 14068700 675 18131070454629095433 14117953 113 18411141337578525516 14394314 77 18340489976348316041 1454969 45 18410292493000204737 14725015 67 18413666903546527832 14790565 3 18410864269175612621 14849402 71 18409450319282236849 14937079 2 18338799038918083936 15320294 125 18113887266321410218 15439362 3 18050003586545812861 15849732 13 18335139820985374740 15890870 6 18407761443657236270 16087824 20 18410573947494479237 16628084 112 18261946337537802798 16728300 4 17607219006221865322 18681886 176 18271237322640547017 19319366 153 17748816428660617946 19611394 137 18042980933223167747 20028762 73 18272933842853634551 20721686 56 18336551521022931523 21792934 111 18410564098744177152 22224240 67 18342173371209217130 22311459 1 18410855464423148576 23559900 14 18269831086213945056 23569917 315 18341057358492267622 24771293 8 18201164277854728881 24893992 56 18339361968202997835 25019877 29 18272934912421895790 283562 15 18340772528997717256 3178227 256 18337123344879121401 335352 9 18410855498819972981 4017518 198 17632867446933136710 4073 2 18261681403018440611 484989 97 18120655988350130387 5758199 1 18342177761014050763 6009941 240 17095529529784122226 6138700 20 18410856568240273673 6371380 46 18341893047404950914 6679774 75 18187632644323902130 9961470 85 18054784259050775536 > 639.84 21.25 4.48 0.71 3.39 2.67 0 -3.24 0.05 -1.09 -0.05 -0.2 -0.01 -1.09 > 1434.548 > 321.2 > 2 5 10 $$$$