51111338 -OEChem-03192406523D 36 38 0 0 0 0 0 0 0999 V2000 6.0193 -2.1831 0.2983 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 1.9913 -0.4589 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7346 -0.1226 0.4501 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1112 -0.4731 0.2006 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0054 0.8517 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5724 0.6004 1.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7426 -0.0252 -1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0945 0.7636 1.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2586 0.1600 -0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4981 0.6608 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1903 0.0042 0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4808 -0.3011 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8845 0.9883 -0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8768 -1.1812 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4682 -1.2932 0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 1.3187 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7269 -1.1071 -1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8169 -0.9711 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1943 0.3186 -0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 1.8977 -0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3087 -0.4105 1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1217 1.2974 2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4132 0.2261 -2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4914 -1.0828 -0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3568 1.8126 1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4456 0.5182 2.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7218 -0.5231 -1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5236 1.1814 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5114 0.0278 1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5336 0.9476 0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6733 -2.1567 0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1689 -2.3000 0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5394 2.3235 -0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2440 0.5687 -0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1954 -2.0035 -1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9677 -0.1596 -1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 10 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 31 1 0 0 0 0 15 18 2 0 0 0 0 15 32 1 0 0 0 0 16 19 2 0 0 0 0 16 33 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 19 34 1 0 0 0 0 M END > 51111338 > 0.6 > 2 28 18 35 6 3 40 38 14 41 33 5 43 11 23 29 12 8 25 13 22 47 44 15 7 31 4 19 16 27 24 1 34 39 46 42 20 21 17 32 37 30 48 45 26 9 36 10 > 23 1 -0.18 10 0.2 11 0.41 12 0.23 13 0.04 14 -0.29 15 -0.15 16 -0.15 17 -0.3 18 0.18 19 -0.15 2 -0.08 3 -0.81 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.57 5 0.18 8 0.27 9 0.27 > 4.2 > 6 1 17 hydrophobe 1 3 cation 1 4 acceptor 5 2 4 10 12 13 rings 6 12 13 15 16 18 19 rings 6 3 5 6 7 8 9 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 030BE5AA00000002 > 26.6703 > 30.518 > 10 15 14979948177626349586 10366900 7 16877944918826687728 10912923 1 18202294597045451553 11089746 13 12396299300463174471 12011746 2 16877942737262791547 12107183 9 17622174464033721395 12166972 35 18342459261402265393 12236239 1 18202004326133869889 12555020 224 18113339717408354795 12596602 18 17918274250937437354 12670543 26 16515677823886623027 12916748 109 15913614960278235090 13533116 47 18341895203657868440 13668630 136 18408604746989253398 13862211 1 18261955142415932194 14251740 57 17703238291413105014 14251752 14 18343017762549984173 14251764 18 18273495685095785822 14386348 63 17167867477796484601 15048467 5 8718826487770858411 15183329 4 18040707044835016855 15188451 53 17846211146788790443 15242439 84 16660647366651355425 17492 89 18122905335605549230 17834072 33 18342177795178454173 17844677 252 18260834773730745172 17857418 61 18343582962702154911 17870717 6 16298113068594536955 1813 80 18339376162637355980 18222031 100 18333449833449348600 19784866 240 18410295800467907487 200 152 18410856564357010017 20028762 73 18342737390984938022 20281389 69 10087645896985712211 20526848 3 7853575729636071287 20621476 66 12035715497944009319 20645477 70 18187645778454776146 21065198 48 18271814509751554680 21267235 1 18410860924149716118 21637258 2 18272643554772824143 221357 26 17894907430008804821 2215653 11 17385723595064088243 2297311 6 16056613057214494304 23081809 10 18341621420883526529 23402539 116 18411700941689171273 23522609 53 18124345824117664825 23536379 177 18408604756280444177 23557571 272 16370720413924675556 23559900 14 16805611411979378629 2871803 45 17603586309744441088 29717793 49 18408042905205472789 3004659 81 18113334198206294586 34797466 226 15864367851829476006 351380 3 18272366468888894655 439807 62 18196370541241102303 465052 167 18413111683758461150 5104073 3 17274828021177199627 559249 180 18343581811956764191 5718773 13 18188484658735688418 59682541 52 17385991846053188347 59755656 215 16805599252858450683 7495541 125 17346596404337574329 > 386.77 15.61 1.7 1.06 9.15 0.19 0.15 8.85 -1.74 -2.09 -0.08 1.18 -0.11 -1.24 > 797.391 > 223.9 > 2 5 10 $$$$