58885713 -OEChem-05102412073D 46 48 0 1 0 0 0 0 0999 V2000 -1.2992 -1.0303 2.4388 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6261 -0.9970 -2.1616 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0938 -2.3644 -1.4200 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6090 0.0369 -2.1838 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8916 2.0689 -1.4179 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3982 3.9435 -0.1593 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8533 -0.8591 -0.1516 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9406 -1.9210 0.5421 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4485 -2.4262 0.0112 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6237 -1.8648 0.8701 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3864 -2.2821 0.0461 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9328 -1.3060 -1.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7751 0.1341 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9365 -0.2208 2.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3385 0.4386 1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0902 -1.9939 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0860 0.8803 -1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3533 -1.5850 0.5027 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3748 1.4369 1.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6323 -0.1069 0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3818 1.6035 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6931 0.7299 1.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8287 0.4176 -0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5465 0.7819 -0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9502 2.0911 1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0858 1.7788 -1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1465 2.6155 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4120 -2.6263 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4187 -3.3306 -0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0427 -1.5969 1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8866 0.5225 3.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6905 -0.9650 2.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2199 -1.8145 1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3212 2.0618 2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1208 2.3753 0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2364 -3.4057 0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2973 -2.2188 0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8005 0.4815 -3.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5416 0.3358 2.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7902 -0.2169 -1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2167 -0.2566 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6363 0.6176 -0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3790 1.3540 -1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9963 2.7380 2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2380 2.1749 -2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 4.1321 -1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 12 2 0 0 0 0 3 16 2 0 0 0 0 4 17 1 0 0 0 0 4 38 1 0 0 0 0 5 17 2 0 0 0 0 6 27 1 0 0 0 0 6 46 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 30 1 0 0 0 0 9 18 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 19 21 2 0 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 35 1 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 23 26 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 M END > 58885713 > 0.8 > 1 15 11 13 12 14 8 5 4 2 3 10 16 6 7 9 > 38 1 -0.45 10 0.44 11 0.28 12 0.58 13 0.12 14 0.37 15 -0.14 16 0.57 17 0.71 18 0.47 19 -0.15 2 -0.57 20 -0.14 21 -0.29 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 -0.15 27 0.08 3 -0.57 30 0.37 34 0.15 35 0.15 36 0.36 37 0.36 38 0.5 39 0.15 4 -0.65 40 0.15 44 0.15 45 0.15 46 0.45 5 -0.57 6 -0.53 7 -0.39 8 -0.65 9 -0.99 > 6.6 > 13 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 1 9 cation 1 9 donor 3 4 5 17 anion 4 7 10 11 12 rings 6 1 7 10 13 14 15 rings 6 20 22 23 25 26 27 rings > 27 > 3 > 0 > 1 > 0 > 0 > 1 > 24 > 0382865100000001 > 102.0354 > 66.285 > 10498660 4 18129668624663696672 10615611 76 17702399368203853009 11456790 92 17607812686228407177 11595378 159 15430038751134177766 11720765 8 17844550863595133820 12166972 35 17916298343007357770 12633257 1 16371284571006648844 12788726 201 17346049882655848328 13583140 156 18187934915173732259 14251764 38 18266464204719781977 14251764 75 18270127944867133464 14429115 67 10665228146236957633 14468879 13 18188206606156121144 14848178 96 18413108381234558984 150020 26 15287576034898991608 151778 21 18409456899097826576 15295992 7 18114182991092143866 15342168 16 18343588425805382441 20554085 129 15937516076146578789 21033648 29 17458900444863315901 21033650 10 15267079011990666538 21475661 188 18189332381561873745 21792961 116 17825679855281150438 21860390 5 18058735693761449814 22122407 14 18196386827129068905 22907989 373 16988002833190671879 23227448 37 18336264634508181667 23559900 14 17241627047146797183 23598288 3 12540960881172499326 2838139 119 18339922624010867473 44062 13 10086826751663047842 469060 322 17903080275820823851 474 4 18342738485768341123 5081480 168 18057068860050978516 5252454 2 18269005352495798760 57724786 102 18410864239358274448 6034566 193 18194406816660715324 > 515.21 11.73 3.24 2.05 0.7 1.11 -0.31 8.57 -0.19 -4.26 0.19 1.6 -0.13 0.66 > 1098.118 > 286.4 > 2 5 10 $$$$