49791003 -OEChem-05112416283D 51 53 0 0 0 0 0 0 0999 V2000 -6.3635 1.6911 2.2944 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0285 -1.6536 -0.5096 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0633 -1.4009 1.6226 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7716 2.3227 -1.6064 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4586 -0.1981 0.2309 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0538 2.2931 -1.3807 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3500 2.0713 -1.1035 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9541 0.5926 -0.0316 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5145 0.5394 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8425 -0.8063 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3038 1.0778 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5844 -2.2887 -1.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1974 1.4790 -0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9885 0.6684 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3660 1.3829 1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0221 -1.3087 0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7935 -1.8761 -2.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5695 -3.7960 -1.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2237 1.5146 -0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3530 0.3819 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5456 0.8806 1.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8737 -0.4653 1.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8797 -0.6114 0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2059 1.1803 -0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2594 -0.8066 0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1123 -0.0083 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5855 0.9851 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 -2.6098 1.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9300 -1.2311 1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6245 -1.9759 -1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6765 -0.1091 0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1277 2.4343 1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2909 -2.3554 0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8316 -0.7896 -3.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1852 -2.3515 -3.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7361 -2.1422 -2.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1469 -4.0779 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9867 -4.3187 -2.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5478 -4.1556 -1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8247 3.0192 -2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7911 -0.8564 1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4211 -0.0278 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8794 1.9724 -1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6094 -1.5930 1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2464 1.6102 -1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0432 -2.4023 0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4414 -3.2765 0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9314 -3.1072 1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5776 -2.2170 0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0223 -1.2421 1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6845 -1.0232 2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 23 1 0 0 0 0 3 28 1 0 0 0 0 4 19 2 0 0 0 0 5 26 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 40 1 0 0 0 0 7 11 2 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 42 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 31 1 0 0 0 0 15 21 2 0 0 0 0 15 32 1 0 0 0 0 16 22 2 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 22 41 1 0 0 0 0 23 25 1 0 0 0 0 24 27 2 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 49791003 > 1 > 1 45 28 38 21 51 19 48 44 29 30 14 8 58 55 34 27 32 2 4 20 5 18 57 17 22 31 23 6 59 9 56 46 43 42 54 24 36 47 52 11 26 7 49 15 10 12 13 50 37 40 33 53 35 3 25 16 39 41 > 36 1 -0.19 10 0.08 11 0.23 12 0.28 13 -0.24 14 -0.15 15 -0.15 16 -0.15 19 0.71 2 -0.36 20 0.12 21 0.19 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 0.28 29 0.28 3 -0.36 31 0.15 32 0.15 33 0.15 4 -0.57 40 0.27 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 5 -0.36 6 0.3 7 -0.71 8 -0.55 9 0.05 > 8 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 3 12 17 18 hydrophobe 5 6 7 11 13 14 rings 6 20 23 24 25 26 27 rings 6 9 10 15 16 21 22 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 02F7C01B00000001 > 100.8942 > 55.823 > 10305334 12 18408890646584509243 10319926 262 17489591202854747209 10622 236 17981316013380282679 11135926 11 17749382655521267394 11524674 6 17275387603369884695 11545043 162 16702018729277195118 12166972 35 16009037185455247988 12422481 6 18200887209651659759 12553582 1 18113889498548609656 12596602 18 18059578018104563896 12616971 3 18333733546025022852 12633257 1 17846219994532293985 13540713 5 18196380444823445581 13673619 4 14924238152925382101 13782708 43 15575264408069625994 14705955 166 16486986042190077153 14840074 17 18334577957801292431 14849402 71 18338519763692655376 14856354 85 17846780727797242045 15289351 153 8430299253320601166 15320294 125 18412550920565807799 15348495 7 17346313847377264536 15537594 2 18407759235442691722 15927050 60 17684950381049492948 16110190 28 18410297999375248275 17780758 139 18202281407464570921 1813 80 17458923577768298805 20028762 73 18409441506447383822 20554085 129 17202772484771419633 21033648 29 16128391332892847121 21267235 1 17894638011743648496 21623969 137 17603878788026424968 23516275 137 18126034627176322666 235170 7 14851599977433640147 23522609 53 18046096901615613780 23559900 14 17532097265839060516 24771293 8 18265046016031860188 312425 54 18060132146490408562 351380 3 18259704514500200888 397830 11 17274530062026101936 44880568 143 13334731298630064118 46194498 28 14707498048201272614 463206 1 18188776170459528202 484985 159 18341317994777489767 5104073 3 17916581076488464576 5364581 5 17130694170904193592 6009941 240 16630808811633709242 6058803 2 17979370968995092557 6431902 208 17967529073590785954 6691757 9 17846503638973871875 9953998 17 18131064940095977456 999808 66 17095254613496870065 > 551.11 18.41 2.95 1.91 20.9 1.98 0.45 3.44 -8.84 -3.26 1.34 -2.21 0.43 -4.04 > 1186.457 > 306.6 > 2 5 10 $$$$