70552703 -OEChem-03282405383D 59 61 0 0 0 0 0 0 0999 V2000 -0.5696 -2.1761 -0.1074 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8683 0.7899 0.1304 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 -4.3453 -0.0675 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3551 -1.2831 0.1741 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8004 0.1395 -0.3225 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1170 -0.1030 -0.1521 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5477 3.0141 0.0971 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3558 -0.0116 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5157 0.7636 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8977 0.6102 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4222 2.1604 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4921 -0.5026 -0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3893 0.5440 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4401 -1.4863 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7689 -2.1292 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9288 -1.3540 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8446 0.1207 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9863 2.0025 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1711 2.7759 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4384 4.4380 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1983 0.5516 1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8050 -0.7581 -0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8624 -3.5260 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1822 -1.9756 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7093 5.0412 0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 4.9340 -1.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5304 1.2820 1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9728 -2.0074 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1135 -4.1414 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2709 -3.3679 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3236 -1.0694 -1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3924 -1.2189 0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4560 1.2001 -1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5173 1.1520 0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0757 -1.1144 -0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9279 2.5412 -0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0132 3.8479 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 2.5940 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6383 4.7822 0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2171 -0.2646 1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4736 1.2753 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7680 -0.2580 -1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4942 -1.0503 -1.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6441 6.1338 0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8796 4.6796 1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5900 4.7735 0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1118 6.0267 -1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2749 4.5363 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0170 4.6539 -1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5559 2.0571 0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3786 0.6068 0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6898 1.7800 1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0483 -2.5762 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4148 -1.8107 0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6703 -2.6823 -0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1944 -5.2253 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2403 -3.8579 0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0451 -3.8290 -0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1922 -0.3283 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 17 2 0 0 0 0 3 23 1 0 0 0 0 3 58 1 0 0 0 0 4 24 1 0 0 0 0 4 59 1 0 0 0 0 5 12 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 35 1 0 0 0 0 7 11 1 0 0 0 0 7 20 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 23 2 0 0 0 0 16 17 1 0 0 0 0 16 24 2 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 39 1 0 0 0 0 21 27 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 28 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > 70552703 > 1 > 1 10 28 21 18 5 26 11 8 17 24 13 19 6 7 3 9 4 14 31 15 16 29 12 22 23 30 20 25 27 2 > 34 1 -0.57 10 0.1 11 0.1 12 0.27 13 0.37 14 0.4 15 0.09 16 0.09 17 0.4 18 -0.15 19 -0.15 2 -0.57 20 0.37 21 0.27 22 0.27 23 0.08 24 0.08 29 -0.15 3 -0.53 30 -0.15 35 0.4 36 0.15 37 0.15 38 0.4 4 -0.53 5 -0.81 56 0.15 57 0.15 58 0.45 59 0.45 6 -0.87 7 -0.87 8 0.09 9 0.09 > 8 > 13 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 cation 1 6 cation 1 6 donor 1 7 cation 1 7 donor 3 20 25 26 hydrophobe 6 15 16 23 24 29 30 rings 6 8 9 10 11 18 19 rings 6 8 9 14 15 16 17 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 169 > 04348C7F00000001 > 110.7269 > 66.013 > 10411042 1 18194681467277251358 10595046 47 18270961384235383181 10622 236 17844221100164282863 1100329 8 18339639044452760766 11136131 41 18118671356307212826 11763715 3 17905631920434069838 12107183 9 18126574427798791817 12236239 1 17918272044062705371 13140716 1 18194679487386667568 1361 2 18410291423854164946 13782708 43 17531524274811121051 13785724 45 18127139567441598983 138480 1 18410571747932685724 13955234 65 18410575114912772017 14790565 3 17833273399291124436 14849402 71 18409736174740370121 15081414 286 18340202990442891055 15250474 111 18130213965810906463 15439362 3 18194965382207310740 15927050 60 18052819436140194702 16087824 20 18122908625476346205 16728300 4 17535711206974050832 17492 89 17834110845211325262 17980427 26 17485904613703843185 19319366 153 18127406980764324469 19427546 62 18120935272191783077 20028762 73 18273210876882465519 21049683 271 18261120660092523692 21197605 99 18121221137216277883 21267235 1 18196374711142702022 22311459 1 18410292519286927508 23559900 14 18409161096294949939 24771293 8 18201140127691135778 24771750 20 18116725203872896676 3178227 256 18409456894254220545 3380486 145 17975994058704612705 3421961 26 18411416194231977273 4073 2 18260835925694532163 46194498 28 17603590707474428823 5104073 3 17982721979245271130 5309563 4 18267019457985891526 9555976 147 17560809797782683219 > 578.97 14.35 6.73 0.79 37.76 4.44 0.02 -3.53 -1.65 -12.43 0.31 0.52 0.43 -0.75 > 1244.875 > 319.2 > 2 5 10 $$$$