52566610 -OEChem-03282415103D 33 35 0 0 0 0 0 0 0999 V2000 -7.1001 1.8662 -0.1528 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0996 -1.8001 0.0837 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9929 0.5862 0.1366 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0191 0.7752 -0.0327 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3860 -2.6265 0.1704 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3589 0.4147 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6046 -0.9605 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2736 -0.3035 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4246 0.7428 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1393 -0.3251 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4592 1.2978 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9087 -1.4812 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9556 0.7913 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0994 0.7831 1.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1435 0.6544 -1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7601 0.7863 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9797 -0.5855 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2120 0.6472 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4931 0.7354 1.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5372 0.6068 -1.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8569 -1.5950 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3233 -1.0098 -0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 1.7880 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2832 2.3694 -0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0875 -2.5511 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5526 0.8520 2.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6315 0.6239 -2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9922 -0.9831 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0016 0.7677 2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0766 0.5454 -2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7929 -1.8123 -0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0154 -0.9895 -1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3961 -1.2155 -0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 18 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 21 3 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 13 2 0 0 0 0 10 21 1 0 0 0 0 11 16 2 0 0 0 0 11 24 1 0 0 0 0 12 17 2 0 0 0 0 12 25 1 0 0 0 0 13 23 1 0 0 0 0 14 19 1 0 0 0 0 14 26 1 0 0 0 0 15 20 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 17 28 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 22 31 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 M END > 52566610 > 0.6 > 1 11 23 24 19 27 12 18 14 22 7 9 21 13 2 28 20 26 17 4 25 3 16 6 15 8 5 10 > 30 1 -0.18 10 0.11 11 -0.15 12 -0.15 13 -0.18 14 -0.15 15 -0.15 16 0.18 17 -0.15 18 0.1 19 -0.15 2 -0.08 20 -0.15 21 0.49 22 0.23 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.33 30 0.15 4 -0.57 5 -0.56 6 0.23 7 0.04 8 0.33 9 0.03 > 3 > 6 1 22 hydrophobe 1 4 acceptor 1 5 acceptor 5 2 4 6 7 8 rings 6 6 7 11 12 16 17 rings 6 9 14 15 18 19 20 rings > 22 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 03221A5200000001 > 59.113 > 30.517 > 10 15 17967254166479030937 10354089 29 16660642964700377444 10411042 1 17905327683138972955 10638233 991 16081094796578132396 106641 1 8286191739590654156 10968037 39 10231757790604945449 11089746 13 17774997999082023457 11315181 36 17917998303778912713 11578080 2 17097755895160287055 11646440 116 18059864999134285537 11719270 70 17703791397517579766 11796584 16 18412829114615096586 12107183 9 16955884741391861017 12166972 35 18409450323303125000 12236239 1 17822008744262212380 12516196 113 8430317939567225750 13533116 47 18131069291077650834 13899415 154 13334742328016032614 14251764 18 18040712589300218434 14341114 176 14851604384106898812 15183329 4 18272654515360441962 15778101 99 18411702072135774273 15849732 13 18260548948716554556 15927050 60 18408037433344610075 1601671 61 18334573551017088540 18681886 176 18336542828251353616 19489759 90 18413107282012867041 21033648 144 17096927086467258885 21033648 29 18059561550888617249 21267235 1 18335706091576289051 21709351 56 18337382842350143765 21774942 28 17130998563715794649 220451 1 16515681160638330096 23402539 116 18343298205900866965 23559900 14 18201715201730864584 23569914 152 16335835972762448237 23622692 88 15936411160758749670 29717793 49 18187651319226202540 300161 21 18410851037235000029 3004659 81 18334296470783334572 3009799 131 17489869340979440280 335352 9 18410011048441953077 350125 39 18336543815961904174 3545911 37 18411418406409121049 38695281 34 17917713495971410422 4073 2 18041285447274317306 4325135 7 18260546745319372599 5104073 3 18335424513942422171 5385378 56 18336830779817324091 542803 24 17531245075886956485 59755656 215 18412265013109130846 59755656 520 18411411834640199391 7495541 125 11743833690203467251 > 452.36 19.28 1.85 0.91 3.4 0.81 -0.04 -5.16 1.53 -1.54 -0.04 1.16 -0.16 0.52 > 949.743 > 258.5 > 2 5 10 $$$$