63338 -OEChem-03282415363D 33 35 0 0 0 0 0 0 0999 V2000 1.4712 0.2693 -2.6755 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 -0.6611 2.7019 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2360 -2.2331 -0.2553 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2847 0.0363 0.1018 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4929 1.6067 0.2883 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2272 1.3209 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0219 -0.7565 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5774 -1.0694 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7061 2.4742 0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6961 -0.2172 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4169 0.5731 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9733 -1.7715 -0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7828 0.8791 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2910 3.6929 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3313 -0.1335 -1.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4203 -0.5457 1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3306 -1.4532 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7357 -0.1286 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7009 -0.3804 -1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7899 -0.7925 1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4302 -0.7099 -0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 2.6828 1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7488 2.2459 0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6784 -2.8103 -0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0082 4.5052 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6927 4.0639 0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2519 3.4801 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1136 1.9084 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0718 -2.2377 -0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7929 0.1203 -0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2154 -0.3204 -2.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3731 -1.0506 1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4966 -0.9021 -0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 8 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 9 14 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 13 2 0 0 0 0 12 17 1 0 0 0 0 12 24 1 0 0 0 0 13 18 1 0 0 0 0 13 28 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 18 2 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 21 2 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 M END > 63338 > 0.6 > 1 > 27 1 -0.18 10 0.12 11 0.18 12 -0.15 13 -0.15 15 0.18 16 0.18 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 -0.15 24 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.24 5 -0.63 6 0.45 7 0.09 8 0.54 9 0.06 > 2 > 5 1 14 hydrophobe 1 3 acceptor 6 10 15 16 19 20 21 rings 6 4 5 6 7 8 11 rings 6 7 11 12 13 17 18 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000F76A00000001 > 80.3261 > 25.4 > 10062212 137 18333732416585812631 11578080 2 17533744253101366836 12236239 1 17967534545579489946 12553582 1 18409445869616503417 13009979 54 17825371991381009794 13140716 1 18341615979576453865 13583140 156 17626910164469591546 14115302 16 17968101957571467119 14787075 74 18114460167154633864 15375462 189 18040710342494298347 15536298 74 18199747106134851721 15848700 24 18201715167434091679 1601671 61 18340208467148718057 16752209 62 18336254666089528331 16945 1 18413108334337844289 17804303 29 18411418436458009419 19078846 21 18335415751565520441 19862831 5 17968101918927265518 200 152 17240482481353744986 20028762 73 17987517190505641807 20233049 118 18334012787265136125 20344682 1 17632861906372004828 20600515 1 18271517675908308232 20691752 17 17750222763745210481 20715895 44 17319562489119525205 20905425 154 17984426226325978942 21033648 29 17275090718287938139 21267235 1 18412552028720305643 21285901 2 17987810596088091116 22149856 69 16897935960767980049 2334 1 18124874822902301953 23366157 5 18044371870892241013 23402539 116 18272366451766866118 23557571 272 18059304136619404676 23559900 14 18201164243959000046 2748010 2 18267862981484360269 3286 77 18262231239834787695 335352 9 18412825777256287149 3411729 13 18125993000047185424 474 4 17169563024001490932 5104073 3 18198348545310161051 5902787 121 18411697729195746809 7364860 26 18056478589025174848 7495541 125 18114754844902737659 77492 1 17894918386686284002 81228 2 18056784047093809760 8863177 126 17898303951035945811 9709674 26 18123185972941928187 9981440 41 17178293270986020260 > 420.08 7.68 2.44 1.7 3.62 2.5 0.06 -3.26 0.54 0.62 -0.21 -2.01 -0.23 -0.53 > 903.743 > 232.6 > 2 5 10 $$$$