11716677 -OEChem-12282222303D 55 56 0 1 0 0 0 0 0999 V2000 0.7910 2.0860 -2.1175 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2266 -1.4326 1.0912 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7154 0.2581 0.8093 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0317 0.0313 -0.5694 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1289 -0.3404 0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7786 1.7456 1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0962 -1.8415 0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2957 -1.3474 -1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2052 -2.2047 -0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5371 0.3214 -0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3613 1.9280 2.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6002 2.5102 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 1.3396 -1.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2852 -0.4330 0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3948 -3.5776 -1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1957 0.8517 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3694 1.6052 -1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6537 -0.1673 0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6588 1.1356 -0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5336 -0.0916 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0320 0.2263 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8663 -1.0215 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5668 -1.5811 1.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1643 -0.2503 1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4966 0.6775 -1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6391 -0.2050 1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7563 0.1242 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7633 2.1603 1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7488 -2.3811 1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1212 -2.1769 0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7005 -1.6465 -1.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4402 1.7497 2.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2053 2.9604 2.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8705 1.2741 3.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6465 2.1974 0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6228 3.5705 0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1802 2.4927 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2240 -4.3367 -0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4143 -3.6924 -1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7043 -3.7795 -2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7926 2.4010 -1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2625 -0.7602 1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8359 1.9123 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9857 1.5448 -1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2823 -0.4548 0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3184 -0.8977 -0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2420 2.7435 -2.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4923 -1.8440 1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2575 1.0090 0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3116 0.6184 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6863 -1.7907 -0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9280 -0.7549 0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6182 -0.8029 2.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3041 -2.3503 1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5831 -2.0573 1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 47 1 0 0 0 0 2 14 1 0 0 0 0 2 48 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 24 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 31 1 0 0 0 0 9 15 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 M END > 11716677 > 0.8 > 21 17 49 58 39 60 19 51 24 52 18 61 50 25 22 30 53 57 23 36 29 56 26 43 37 20 16 14 31 28 54 27 42 32 62 33 6 59 15 46 55 47 48 44 12 13 4 5 40 8 3 45 1 10 34 11 38 9 35 2 7 41 > 19 1 -0.53 10 -0.14 13 0.08 14 0.08 15 0.14 16 -0.14 17 -0.15 18 -0.15 19 0.14 2 -0.53 31 0.15 4 0.28 41 0.15 42 0.15 47 0.45 48 0.45 7 0.14 8 -0.29 9 -0.28 > 6.8 > 7 1 1 donor 1 2 donor 1 23 hydrophobe 3 6 11 12 hydrophobe 4 19 20 21 22 hydrophobe 6 10 13 14 16 17 18 rings 6 3 4 5 7 8 9 rings > 23 > 2 > 0 > 0 > 0 > 0 > 1 > 10 > 00B2C84500000015 > 48.4254 > 35.529 > 10165383 225 18269836583577177792 12035758 1 18197755796810284442 12403259 226 18119524336969816966 12596602 18 17846503660580785523 12616971 3 17346871244032949997 12623949 98 18200603509723822887 12730499 353 18271810163397229128 13533116 47 18201723946700873931 13583140 156 17845639366425196573 13862211 1 17749107764639380083 13955234 65 18059850675544947130 14022347 108 17312829246828634036 14251740 57 18409737248629880967 14341114 328 16702018708234498517 146900 427 17346033489028708449 15183329 4 16443057293428944535 15848702 151 18270113505144041695 16752209 62 16443624580286829037 16945 1 17700661045031790260 17349148 13 16588301666528965233 17844677 252 18130511851625026465 1813 80 17894634712443790349 18222031 100 17530684303698342661 18785283 64 18341882009887996528 19377110 9 17060333046525681679 1979834 28 18339076098462101416 20028762 73 18261395576881390243 21049683 271 18340775845645600764 22149856 69 18265353832126803067 22182313 1 18188473689014044653 23081809 10 14490190510649041111 23557571 272 18187076218151210045 23559900 14 18334582355852818428 239999 70 18260546731722216810 31174 14 18271516503883272668 3286 77 18270961215903529180 3411729 13 17314798609825686764 4340502 62 17774999115483551903 46194498 28 18335703815269885924 495365 180 18130497626466371928 5104073 3 18341897351458333289 8272917 22 17847058887481037252 8988823 20 18131631197063466099 960060 61 14056721249168202481 > 461.59 12.88 2.89 1.67 27.48 1.31 0.3 5.23 4.99 -4.38 -0.4 -0.72 -0.66 2.61 > 947.779 > 266 > 2 5 10 $$$$