46500335 -OEChem-03282419383D 38 40 0 0 0 0 0 0 0999 V2000 -5.5881 -1.4785 0.1210 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2970 -0.6979 0.1638 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5668 -1.8869 0.2290 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9680 0.3732 0.0490 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3465 1.5582 -0.0623 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0394 1.3209 -0.0455 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5607 0.1960 0.0491 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 -0.9457 0.1804 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5626 0.6670 0.0366 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0946 2.5586 -0.1460 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8093 -0.3279 0.0729 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0791 -0.6532 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4596 -2.0710 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8588 -0.0286 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9261 -2.6918 -1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3680 0.2595 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4827 -0.6650 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3592 1.2345 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2902 0.9844 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1756 0.1788 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4988 0.2310 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7949 0.5434 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2525 2.4623 -0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2621 -1.1215 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1987 -2.2238 1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6097 -2.6643 0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6837 -2.1111 -1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3227 -3.6966 -0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0745 -2.7908 -1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4611 1.2029 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4949 0.6527 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5581 1.6202 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7465 2.9046 0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7195 2.7655 -1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2605 2.8876 -0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8360 3.2494 -0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1522 2.9347 -0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9919 -1.9171 0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 24 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 17 2 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 6 14 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 7 30 1 0 0 0 0 8 16 2 0 0 0 0 9 18 2 0 0 0 0 10 18 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 22 2 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 17 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 21 24 2 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 24 38 1 0 0 0 0 M END > 46500335 > 0.8 > 1 63 31 4 18 36 56 44 13 60 58 59 34 26 40 49 54 41 28 10 24 61 37 17 23 16 38 51 62 7 64 39 19 47 52 53 45 8 35 22 9 30 33 46 3 20 50 6 32 27 15 48 25 55 2 21 57 43 11 5 29 12 14 42 > 29 1 -0.08 10 -0.88 11 -0.51 12 -0.33 13 0.18 14 0.14 16 0.21 17 0.72 18 0.37 19 -0.18 2 0.24 20 -0.05 21 -0.15 22 0.47 23 0.18 24 -0.11 3 -0.57 30 0.37 31 0.15 32 0.06 36 0.4 37 0.4 38 0.15 4 0.65 5 -0.42 6 -0.23 7 -0.37 8 -0.41 9 -0.41 > 6 > 10 1 10 donor 1 11 acceptor 1 15 hydrophobe 1 3 acceptor 1 7 donor 3 4 8 16 cation 3 9 10 18 cation 5 1 19 20 21 24 rings 5 2 8 9 16 18 rings 5 4 5 6 12 14 rings > 24 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 02C589EF00000001 > 37.2953 > 50.814 > 10050765 1 18122907529726851240 10411042 1 17978229358361969050 10595046 47 18412543207004789523 10835480 77 18338794512612637773 11315181 36 18411420623234816113 11578080 2 13697027084341419380 11719270 70 18343580729150843046 12091667 2 18407760344482874227 12166972 35 18408887373460596945 12236239 1 18272932722004157529 12730499 353 18412829092274992970 13167372 99 18409729534557536705 13533116 47 17703791371040997414 14170010 4 18408322211387501836 14251732 16 18409167736050534859 14251764 18 18187363238035850395 14251764 46 18343582949954214674 14933364 13 18410293606008780817 15183329 4 18409728444099768617 17844677 252 18410581648306972173 18335252 98 18412268359368838675 18608769 82 18338238288636251787 18681886 176 18341324587419997481 19427546 62 18336829796755090126 20157964 124 18413392020721766814 20281389 69 18333730226004915521 21267235 1 18411984625012191086 21315763 28 18409446986028496833 220451 1 17346876746192180239 22224240 67 17821725065735027698 23536379 177 18409448081340077041 23559900 14 18339356491760999633 255183 451 17913497835948391390 335352 9 18410296917934962062 3545911 37 18413107273254140331 397830 11 14997147910912994965 4073 2 18113623421436220835 42630746 31 18342178843351252982 4325135 7 18412823608403343119 4340502 62 16732701636353123706 5104073 3 18260834748756903187 59755656 215 18410858741551981742 59755656 520 17894624890302522667 > 446.17 21.34 2.31 0.65 17.54 0.04 -0.05 -4.83 -0.18 -0.91 -0.32 -0.04 0.15 0.45 > 943.648 > 251.7 > 2 5 10 $$$$