57288023 -OEChem-04252413273D 59 60 0 0 0 0 0 0 0999 V2000 -7.0151 -2.3877 -1.2911 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2359 -0.5547 0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6034 -0.0046 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4915 1.4059 -0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1040 -0.2458 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5392 1.4285 -1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 0.6352 -1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4364 -2.0765 1.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8985 0.0826 2.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8488 -0.9418 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2336 0.9561 -2.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6586 2.8254 0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1294 2.5964 -0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7726 1.5850 1.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9250 1.6526 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6636 -0.3463 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3604 0.3519 1.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1673 0.2132 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5423 -0.2374 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.9706 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1334 -0.6202 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7519 -0.2161 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0825 -1.1448 -0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3404 -2.4220 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4738 -1.5643 -0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0083 -0.6547 -0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3375 -0.0195 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4781 1.7651 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1422 2.0957 0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0554 1.0311 -2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2935 2.4752 -1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6072 -2.5363 1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5412 -2.5963 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3421 -2.2764 1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7115 1.1584 2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0023 -0.3683 2.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7173 -0.0586 2.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -1.9944 0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6877 1.8697 -2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5316 0.1407 -2.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7314 1.1291 -3.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0128 3.5509 1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6441 3.3018 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9411 2.2263 -1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8466 3.5695 -0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4030 1.8375 2.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7879 1.3423 2.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1451 2.1001 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5695 1.6692 -1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3462 0.6673 0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5075 -0.4202 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6201 0.7201 -0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3374 -1.6435 0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5826 0.8096 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5391 -1.5848 -1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 -2.5591 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 -3.0431 -0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6609 -2.8282 0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0294 -1.1590 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 2 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 26 1 0 0 0 0 3 27 1 0 0 0 0 4 6 1 0 0 0 0 4 28 1 0 0 0 0 4 29 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 30 1 0 0 0 0 6 31 1 0 0 0 0 7 11 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 16 2 3 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 18 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 20 1 0 0 0 0 16 52 1 0 0 0 0 17 19 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 3 0 0 0 19 23 2 3 0 0 0 20 22 2 3 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 25 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 M END > 57288023 > 0.8 > 2 3 6 12 8 7 10 11 9 4 5 1 > 24 1 -0.57 10 -0.15 11 0.14 15 0.14 16 -0.15 17 0.14 18 -0.14 19 -0.14 2 0.14 20 -0.14 21 -0.15 22 -0.15 23 -0.14 24 0.14 25 0.5 38 0.15 5 -0.14 52 0.15 53 0.15 54 0.15 55 0.15 59 0.06 6 0.14 7 -0.28 > 5.8 > 5 1 1 acceptor 1 24 hydrophobe 3 2 8 9 hydrophobe 6 2 3 4 5 6 7 rings 7 12 13 14 15 17 18 19 rings > 25 > 0 > 0 > 0 > 4 > 0 > 1 > 1 > 036A255700000002 > 68.5072 > 25.372 > 10 15 18113911416162737081 10595046 47 18410009927144284535 11101153 10 18336266846722833653 11315181 36 14056723435343635623 11724838 91 18260544554870220742 11796584 16 10737287926666505328 12166972 35 18335140878222822248 12236239 1 18408602548002615790 12422481 6 17968657090937585388 12596602 18 17458068140384095544 12616971 3 18040725727178233725 12730499 353 15698006245263135142 13167372 99 18336267838917872440 13533116 47 18334293142094393066 13631057 29 18343577469929782063 13673619 4 17346033489625144915 13785724 45 17686334271068098802 13914758 101 16588292861956687709 14251764 18 18040716978973189708 15183329 4 18113620092846576374 1577012 14 18333735697560966844 19377110 9 18334579023248392619 19427546 20 18412261728097264565 20157964 124 17676483969410716878 21315759 148 16702031867877202223 21315759 40 18408599270911121970 23081809 10 18410575071852264066 23522609 53 18267330709829070769 23559900 14 11891337560342341343 249057 25 18187650218886510317 335352 9 18040718079017957374 34797466 226 16845294998892460008 3633792 109 17313652798898417071 3680242 22 18262246521360516928 397830 11 15069203297274039444 4325135 7 18410855481946162959 5104073 3 17968384441786371665 6371009 1 18187645833904379085 960060 61 12607397776601565608 9996256 80 18412824681348711763 > 508.62 20.5 2.48 1.58 0.03 0.37 -0.14 0.31 -0.36 3.01 0.02 -0.62 0.42 -3.58 > 1037.807 > 293.1 > 2 5 10 $$$$