650759 -OEChem-04252404583D 42 44 0 0 0 0 0 0 0999 V2000 -0.5990 2.6652 -0.3224 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8219 -0.4304 1.4727 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6846 -0.7502 0.1215 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9036 -0.0357 -0.4681 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7389 1.0611 0.1299 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4933 -0.1306 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7883 -0.0161 1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5063 0.0653 -1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5904 -0.9584 1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3121 -0.8783 -1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 -0.4959 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4674 -0.2902 -0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8597 -0.9997 -0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4743 1.1774 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9975 -0.2897 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8301 -2.3890 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1853 -0.9911 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0213 -3.0710 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1789 -2.3864 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8821 3.8663 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3266 5.2774 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2941 0.6141 -0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9631 -1.1182 -0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4928 -0.2392 1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4481 1.0175 1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1509 1.1033 -1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0126 -0.1004 -2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9211 -2.0032 1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0676 -0.8114 2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6084 -0.6813 -2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6381 -1.9203 -1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4779 -1.1883 -1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8281 0.5493 -1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9340 -2.9263 -0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0901 -0.4684 0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0453 -4.1546 -0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0895 -2.9441 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7203 3.7867 -0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2507 3.6412 1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5004 5.4008 0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9709 5.5465 -0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1087 5.9925 0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 20 1 0 0 0 0 2 11 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 14 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 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 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 M END > 650759 > 0.8 > 1 35 51 50 37 10 55 60 66 29 38 25 42 49 65 12 7 46 36 54 31 44 43 17 59 16 39 45 41 26 15 52 14 20 4 27 53 33 47 21 63 57 58 64 48 40 23 13 11 62 56 19 61 8 34 3 6 18 28 32 9 24 2 22 30 5 > 21 1 -0.29 10 0.3 11 0.57 12 0.32 13 -0.15 14 0.24 15 0.23 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.23 3 -0.66 34 0.15 35 0.15 36 0.15 37 0.15 4 0.05 5 -0.57 9 0.3 > 6.2 > 6 1 2 acceptor 1 21 hydrophobe 3 4 5 14 cation 5 4 5 13 14 15 rings 6 13 15 16 17 18 19 rings 6 3 6 7 8 9 10 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0009EE0700000001 > 30.461 > 30.553 > 10050765 1 17834396001818826047 10319926 262 18197197197706343226 10369192 42 16914523631597106408 10937287 8 17690279309333350125 11056379 131 18338522945550134774 11578080 2 17461130374745949309 11833330 49 18409449193589199257 12107183 9 17613708220817230810 12173636 292 18194959634738572461 12236239 1 17748826332190608926 12553582 1 18337668723731665247 12788726 201 18334020479614834354 13140716 1 18409728499675802449 13540713 4 17538271132132105895 13540713 5 17553776449396669695 13583140 156 17987777637253119338 138480 1 15672667599820971533 13965767 371 17177156998385011308 14081887 123 18411691072080814736 14178342 30 18263917753296282242 14289901 80 18334296431749106890 14787075 74 17969222403191343994 14790565 3 18051136887113719249 15230672 131 17688882930442106294 15842332 3 17823137822518577322 15961568 22 18194958772231439208 17349148 13 17167856470439019770 17804303 29 18272654605655462355 1813 80 18270405017422614167 18222031 100 18270958080625363191 200 152 16515677862193591318 20510252 161 18270963423453539193 20600515 1 18200611284015002373 20693207 138 17701562631312679838 21033650 10 18191330212149841446 21065201 7 18270683065674857454 21650355 55 18410569604764902595 2297311 6 18341060682896285118 23366157 5 17685777222092929277 23402539 116 18260260871937681958 23557571 272 18272377447210139460 23558518 356 18117281341575695154 23559900 14 18123180479826501563 23598288 3 18195509429634544206 23845131 108 17690852159919638313 266924 87 18124305018291723079 2838139 119 14476415759930318339 3091708 16 9206180618978853801 314173 85 18341333383244344711 621550 5 17917157194610843808 633830 44 14117225231330866946 6442390 28 17836936603147981521 7364860 26 17907301305766012581 7808743 9 18266182721501250704 8863177 126 17390803515601773275 90316 7 18411421709122849257 9981440 41 17760363297669705489 > 415.21 9.49 4.52 1.07 11.15 8.31 0.07 -5.36 0.56 -6.53 0.06 1.25 -0.21 -0.14 > 863.411 > 238.3 > 2 5 10 $$$$