26737396 -OEChem-03282419563D 50 52 0 0 0 0 0 0 0999 V2000 -6.5799 -1.8670 -0.8859 S 0 0 0 0 0 0 0 0 0 0 0 0 8.6493 0.0369 0.2003 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4940 -2.0500 0.4254 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3222 -1.1363 1.2452 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0866 0.1857 0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2819 0.5039 -0.0801 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9616 0.3771 -0.5431 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7714 -0.5154 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9307 0.1635 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5019 0.1483 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1760 -1.2820 0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3676 0.5908 -0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5271 -0.9427 0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9835 0.9302 -0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 -0.8700 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1603 -1.0580 0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2373 1.3171 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2893 0.0736 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6947 0.4814 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5539 -1.0954 0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6310 1.2798 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3662 -0.1410 0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7486 -0.1773 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8990 1.7935 0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3490 0.9864 -0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1335 2.3981 0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6817 0.3976 -1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1228 1.6537 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2257 -2.1824 -1.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1184 -2.1446 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0615 1.1945 -1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1984 -1.5840 1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2855 1.7898 -1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7162 1.1225 -0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4944 1.3225 -0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6618 -2.0031 0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 2.2647 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0626 -2.0374 0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1645 2.2167 -0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1097 2.3564 1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7995 1.2283 -1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5114 1.9001 -0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3159 3.4194 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2753 0.1345 -0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5360 -0.5249 -1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2511 1.1047 -1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1034 2.0790 -0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2543 -3.2048 -1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4372 -1.4989 -2.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9974 -2.0876 -0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 29 1 0 0 0 0 2 18 1 0 0 0 0 2 25 1 0 0 0 0 3 15 2 0 0 0 0 4 22 2 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 5 34 1 0 0 0 0 6 9 1 0 0 0 0 6 22 1 0 0 0 0 6 35 1 0 0 0 0 7 23 1 0 0 0 0 7 28 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 12 14 2 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 21 2 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 27 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 28 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > 26737396 > 1 > 1 15 5 10 8 3 7 6 9 18 16 12 11 2 4 14 17 13 > 41 1 -0.33 10 0.12 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.54 16 -0.15 17 -0.15 18 0.08 19 0.09 2 -0.36 20 -0.15 21 -0.15 22 0.54 23 0.41 24 -0.15 25 0.28 26 -0.15 28 0.16 29 0.23 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 43 0.15 47 0.15 5 -0.55 6 -0.55 7 -0.62 8 0.09 9 0.12 > 9 > 10 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 6 10 16 17 18 20 21 rings 6 7 19 23 24 26 28 rings 6 8 9 11 12 13 14 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 0197FAF400000001 > 102.34 > 50.747 > 10 15 17312823766608697976 10054150 59 16904665543239670775 10299344 5 18412260636157427095 10670039 82 15123514670618321395 11135926 11 17167859747541459803 11315181 36 18342176657782306297 12082328 90 18273210894552152567 12089408 11 18409165507252671642 12522641 33 18413109438161011142 12664476 115 18260827112632786524 13553643 46 16443063915804812020 13685833 64 10303810981963739634 14118638 360 15482399650969919534 14251764 18 18334856121305138874 14251764 46 18040716970114158152 14428016 248 17967540077713937868 15247644 1 15123793973017008884 15419008 47 15430029967989329679 15461852 350 18202283628010064295 15510794 2 17847066571388773886 1577012 14 18335697213942328419 15849732 13 16271922718379236648 16989713 51 17346021390855227831 1754911 235 18413107260406129524 17686467 74 18409725201673935593 18335252 98 17132120164402467935 18681886 176 18272642485742608315 20105231 36 14692569948824189599 21150785 3 15267340717011094329 21267235 1 11167936966211990419 21362267 313 18338231545784913040 21792961 116 15626227901007866366 22224240 67 18113617880569407266 232437 2 18343302570415853582 24771293 8 18261396628393438693 249057 3 16200425897226040456 335352 9 18261111902848807460 335507 130 18201157741320602119 395649 100 18261672675333833803 4073 2 18113344123733759219 4325135 7 18412824698512659462 4339292 15 16988549261517781679 4625314 4 18343022220615125030 5758199 1 18186802461088136827 6009941 240 16877949355717640307 636775 8 16845569855804733039 6691757 9 17095249133587962555 67123 10 18342738529065835908 9663363 56 15863789492261409797 99344 41 18412262826517466710 > 568.1 34.32 1.93 0.96 34.19 0.04 0.1 -6.67 8.46 -3.97 0.09 -0.72 0.26 -2.26 > 1205.283 > 318.8 > 2 5 10 $$$$