70898485 -OEChem-04262421553D 48 52 0 1 0 0 0 0 0999 V2000 -5.1853 -2.0534 1.7276 I 0 0 0 0 0 0 0 0 0 0 0 0 -6.1008 0.8272 -0.4099 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7109 3.2203 0.4655 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4052 -2.2117 -1.0579 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3960 -1.7024 0.2524 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8228 -1.1199 -1.2595 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3032 1.3950 0.2888 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8713 -1.4602 0.0407 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3464 1.6291 -0.7202 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1293 0.0301 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 2.0828 0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9651 0.9497 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2983 -0.2547 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5153 -0.2442 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7110 1.0784 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5400 2.0127 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1682 -0.7968 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3384 0.9358 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9954 -0.3001 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6886 -1.1641 -0.1372 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2187 -1.4805 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0810 1.6653 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3961 -0.3801 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2429 0.8437 0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9506 -0.4949 -0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8914 -2.6925 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0380 -1.6097 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2855 -2.7653 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3390 1.0433 -1.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6926 3.0170 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0284 2.5879 1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1059 2.8026 -0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0266 -1.8656 -0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8519 1.8802 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3848 1.8933 1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1026 2.5996 -0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8024 1.4349 1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2388 0.6011 0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3272 -3.6137 -0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7675 -3.7348 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0400 -2.9263 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4277 1.6471 -2.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3329 0.9769 -1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0383 0.0452 -1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6548 3.0974 0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7449 3.6127 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9220 3.4801 0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6555 -2.6340 0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 22 1 0 0 0 0 2 25 1 0 0 0 0 3 16 2 0 0 0 0 4 20 1 0 0 0 0 4 41 1 0 0 0 0 5 27 1 0 0 0 0 5 48 1 0 0 0 0 6 25 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 8 13 2 0 0 0 0 8 21 1 0 0 0 0 9 24 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 17 2 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 27 2 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 26 28 2 0 0 0 0 26 39 1 0 0 0 0 27 28 1 0 0 0 0 28 40 1 0 0 0 0 29 42 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 M END > 70898485 > 0.8 > 1 2 > 35 1 -0.19 10 0.08 11 0.44 12 -0.14 13 0.34 14 -0.14 15 -0.12 16 0.62 17 -0.15 18 -0.15 2 -0.43 20 0.67 21 0.31 22 0.42 23 -0.14 24 0.41 25 0.66 26 -0.15 27 0.08 28 -0.15 29 0.27 3 -0.57 30 0.27 33 0.15 34 0.15 39 0.15 4 -0.68 40 0.15 41 0.4 48 0.45 5 -0.53 6 -0.57 7 -0.47 8 -0.62 9 -0.81 > 2.8 > 13 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 8 acceptor 1 9 cation 5 7 10 11 12 13 rings 6 19 21 23 26 27 28 rings 6 2 14 15 20 22 25 rings 6 7 10 14 15 16 17 rings 6 8 12 13 18 19 21 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 0439D33500000001 > 93.1114 > 66.219 > 10462674 296 17260753365366368050 10595046 47 18411418393112924920 10835480 77 18333726927422533629 10906281 52 18341910575372376291 11135609 12 17896334661132420011 11135609 187 18264208191865056028 11227688 84 17908699876283653199 11374522 72 16734674293811599548 11443803 9 18189048863431294952 11505856 67 14642243270840115286 11524674 6 16056874741561875159 11963148 33 18265046002224104338 12107183 9 17547291103479394994 12236239 1 18408603647640720741 12516196 113 18060131037977207601 12788726 201 17632022961487989344 1361 2 18262521502578875500 13782708 43 16845282873978465175 14251764 18 18202566177440521465 14528608 73 18410296921802641788 14790565 3 18411984637385175698 14840074 17 18060421352128638399 15064986 266 18334303033482975865 15082195 135 18187937226530502756 15183329 4 18411419505298243596 15196674 1 18412261705461729130 15250474 111 18340198609634570074 15361156 5 18335421296805967583 15537594 2 18131068272421231334 15927050 60 17624688351769516968 16110190 28 18343308041956190915 16993427 108 16736902725246349570 17492 89 18126284143227341878 17844677 252 18339929225217079344 17857418 61 18342171142311276339 18681886 176 18341889650993531818 20028762 73 18270957939160948278 21236236 1 18342455894743452009 21267235 1 18341615880101356067 22149856 69 18271816713217120411 23522609 53 18057912232124253609 23559900 14 18342162389585003177 23569943 247 13038644894016293908 24771750 20 17318750327393059117 255183 451 18055640504569760646 3004659 81 18334573504463434402 329604 57 18413107247357716656 335352 9 18342170073908879389 34797466 226 16271924956631925200 350125 39 18413387635518174089 3633792 109 18114173113162800221 4073 2 18114186349761740411 4214541 1 18340767018696795801 4325135 7 18410573994205603236 497634 4 18410575042035880773 504579 68 18409452466564925382 5104073 3 18340768143840941706 5109719 28 17986105434644410872 59755656 215 18411136978297463460 6086070 43 17131828764479081473 67856867 119 18409165485756710176 7495541 125 17917985071158500368 > 585.03 17.78 3.19 1.01 0.53 0.32 -0.01 -1.53 -3.31 1.68 0.29 -0.78 -0.25 -0.5 > 1293.316 > 323.7 > 2 5 10 $$$$