54501365 -OEChem-05122415023D 54 54 0 1 0 0 0 0 0999 V2000 -7.9846 0.2889 1.5665 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9207 -0.8266 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2988 -0.1110 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2139 1.3274 0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7956 0.0718 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2633 2.1165 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9725 1.3982 -0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0924 -2.1300 -0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5942 -1.2046 1.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5276 -0.5929 -0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9498 2.3366 -1.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3387 -0.0394 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0255 -0.6457 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0157 -2.0416 -0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1393 -0.0377 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4932 -0.5276 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5957 0.1593 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9841 -0.2724 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9737 0.5514 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4583 0.3349 0.2398 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2216 -1.6290 -0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1267 1.4736 -0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0317 -0.6543 0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6921 -0.1140 -0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2073 1.7901 0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8769 1.3674 1.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7726 2.3671 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0374 3.0653 0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2547 -2.8220 -0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1877 -1.9188 -1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9941 -2.6709 -0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4277 -0.3191 2.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6892 -1.8202 1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4095 -1.7822 2.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5744 -1.5631 -0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4204 2.8836 -0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2327 1.8408 -1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4509 3.0770 -1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2944 0.9204 0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5975 -2.7171 -0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3878 -2.0376 -1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9941 -2.5170 -1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0799 0.9635 0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6236 -1.5004 -0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4623 1.1439 0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7209 -0.6075 -0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6987 1.5051 0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7361 -2.4091 -0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2736 -1.9094 -0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8200 -1.6657 -1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9752 2.4335 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7437 1.5531 -1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2100 1.3160 -0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9464 0.1630 1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 54 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 2 3 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 3 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 3 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 3 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 M END > 54501365 > 0.8 > 1 24 22 6 30 29 9 7 32 3 2 8 23 33 20 18 4 16 11 27 14 19 15 21 34 28 5 10 13 31 12 17 25 26 > 24 1 -0.68 10 -0.15 11 0.14 12 -0.15 13 -0.14 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 -0.29 2 0.14 20 0.42 21 0.14 35 0.15 39 0.15 43 0.15 44 0.15 45 0.15 47 0.15 5 -0.14 54 0.4 6 0.14 7 -0.28 > 5.8 > 6 1 1 acceptor 1 1 donor 1 14 hydrophobe 1 21 hydrophobe 3 2 8 9 hydrophobe 6 2 3 4 5 6 7 rings > 22 > 0 > 1 > 0 > 4 > 0 > 1 > 1 > 033F9FF500000001 > 50.9598 > 30.446 > 10 15 18408046217395358619 10411042 1 17907580230097710798 10688039 33 17676201360494406972 11315181 36 17704352187487098187 11524674 6 15574719106194775137 11719270 70 17988923349390730007 12236239 1 18342736346906165894 125118 31 18335986385405845045 12516196 113 11386365954311948055 12616971 3 18410289233652907327 13167372 99 18411983533626534041 13533116 47 17676762081290872450 13685833 64 11097856289743514935 13785724 45 17980199682787454614 14251764 18 18411136970071252919 14251764 46 12967127212043143134 14933364 13 18407760335333932773 15183329 4 17132119048211864545 15348495 7 17386576885176140441 15419008 47 16950274109902122557 1577012 14 18342736347148733279 20157964 124 18343023276760445702 20281389 69 18335139778716365381 21150785 3 13758353376103905509 21267235 1 18334011654432941430 21315763 28 18408041806579977197 21360443 126 13470395699630834957 220451 1 17822009821872112555 22224240 67 18334294275781233491 23035841 295 13984664750631804209 23081809 10 18130783486594304703 312425 54 17385443237190474675 397830 11 17314243330920589569 4073 2 17895761823362852066 4340502 62 17458343048181568346 5104073 3 18262233442620520682 59682541 52 15195300698432906004 999808 66 10519697930764516861 > 446.88 23.62 2.04 1.06 39.83 0.26 -0.32 6.58 -5.38 -2.48 0.51 -0.21 -0.13 -0.7 > 889.232 > 266 > 2 5 10 $$$$