49783010 -OEChem-05072415043D 44 45 0 0 0 0 0 0 0999 V2000 6.6532 -0.5781 -0.9540 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5790 1.8589 0.4518 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3758 -1.4588 -0.1454 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4474 0.5110 0.9864 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4931 -0.3237 -0.1369 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9732 0.5127 -0.6073 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2208 -0.1535 -0.5722 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1225 1.3488 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1520 1.2504 -1.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7585 1.0067 1.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9181 -0.0723 -1.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5246 -0.3163 0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8585 -0.5777 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3668 -0.8636 1.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3171 0.8375 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8479 -1.1507 1.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6146 -0.2006 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2381 0.8303 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3651 -1.2788 -0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6124 0.7829 0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7393 -1.3262 -0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3630 -0.2952 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7957 -0.3437 0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7647 2.3850 -0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6665 1.3784 -2.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8721 2.0714 -1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4598 1.8076 1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9987 0.9679 1.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6991 -0.0549 -2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2555 -0.9132 -1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8388 -1.1556 0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0024 -0.4798 1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1163 -0.3849 -1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8411 -1.7333 1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1818 0.0060 2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4132 -0.2967 0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2191 -1.3637 2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0723 -2.0199 0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8388 -0.9396 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7254 1.6964 0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8908 -2.0885 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0805 1.5954 1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2856 -2.1838 -0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3416 -1.4818 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 15 2 0 0 0 0 3 23 1 0 0 0 0 3 44 1 0 0 0 0 4 23 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 33 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 M END > 49783010 > 0.8 > 1 36 19 43 6 23 41 16 31 9 37 25 35 20 33 29 39 24 27 42 40 7 34 30 4 11 3 38 32 22 26 15 14 21 12 8 2 28 17 13 5 10 18 > 27 1 -0.57 11 0.3 12 0.3 13 0.57 14 0.06 15 0.69 17 0.12 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.09 23 0.63 3 -0.65 33 0.37 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.5 5 -0.66 6 -0.73 7 -0.55 8 0.3 > 8.2 > 10 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 3 3 4 23 anion 6 17 18 19 20 21 22 rings 6 5 8 9 10 11 12 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 02F7A0E200000001 > 51.8288 > 50.856 > 10 15 15769773563529998526 10162869 55 14692275249907372601 10299344 5 18113339704058942946 106641 1 18341324553645737096 10670039 82 12324230642589823854 10753850 27 17967247586071889152 11724838 91 13758065316341209821 12166972 35 18113903788211350173 12236239 1 18260552220616853765 12616971 3 17846493781311940293 12730499 353 14345794954996852360 13073987 5 16845302574655562098 13668630 136 16950284013816754611 13685833 64 18040433291671505666 14123256 10 11891334257464556271 14251752 14 18113613456700422877 14251764 18 18202283632078210589 14341114 176 16343703223477165184 15183329 4 14056996092884414440 15348495 7 17059767935592086323 2026 5 17096916981222420218 21095086 128 17095528422647917075 21130935 74 16199883786649314031 21150785 3 11674881095717296987 21267235 1 18410860957765525957 21298829 104 10951777395333876003 21344244 181 17458346295883953954 21792934 111 18060696187434523801 221357 26 15430033262334746596 22224240 67 15841547475046578494 22956985 138 17906735800920208134 23035841 295 18334575746014337227 23522609 53 17971503786519290444 23559900 14 18058445568493952745 246663 6 17312823762176476922 2767999 5 10735876175364251770 3004659 81 18339935886827718876 3383291 50 18201158849581147271 351380 3 18187359926600325458 406291 66 17387678424720136274 4325135 7 10881400941636550723 4340502 62 16056881329988842332 46194498 28 15502376729818376630 465052 167 18113624503350922798 5104073 3 17916310618287140435 5207 217 8286198349223705573 5283156 175 17894347757294414224 559249 180 18410008824023147477 59682541 35 14979949298549406107 59682541 52 11602810260897057080 636775 72 15984832485347962361 6438161 24 16298376964702745416 > 434.91 22.41 1.41 1.24 2.31 0.13 0.06 -10.61 -4.48 -0.33 -0.01 -1.2 0 -1.8 > 903.013 > 244.6 > 2 5 10 $$$$