56924662 -OEChem-04192401443D 50 51 0 1 0 0 0 0 0999 V2000 0.7683 -0.8797 0.8417 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3841 -2.1380 -1.0267 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7891 0.2316 -0.8256 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0314 2.3371 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3391 0.8690 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1360 -0.0398 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7202 -2.6136 0.1238 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9113 -1.7187 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9938 2.9501 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3199 3.1621 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3418 -0.2283 -1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8175 -0.6907 1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2295 -1.0677 -1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7052 -1.5302 1.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7974 -3.8142 -0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5997 -1.8709 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 -0.1564 0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3175 1.2875 0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5820 2.0588 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9654 0.9944 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1217 -0.5851 1.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1480 1.7162 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3044 0.1368 1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4107 1.5898 -1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6324 2.3841 1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7787 0.8086 -1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1123 0.4815 0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6285 -3.0415 1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8761 4.0208 -0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0078 2.4953 -0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2910 2.8391 -1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1276 4.2010 0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0651 2.7571 0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7562 3.1644 -0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5798 0.2695 -2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4272 -0.5497 2.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6201 -1.1980 -2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4699 -2.0289 2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8013 -3.4998 -1.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7091 -4.3948 -0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0603 -4.4815 -0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1834 1.9672 1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3570 3.1270 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1457 2.6100 -0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2078 -0.2087 1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0572 1.3327 -0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1173 -1.4805 1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3185 2.1945 -1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8386 1.6683 -1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3144 -0.0259 -1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 16 2 0 0 0 0 3 24 1 0 0 0 0 3 50 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 28 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 12 14 2 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 21 23 2 0 0 0 0 21 47 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 M END > 56924662 > 1.2 > 1 11 8 22 21 33 35 14 20 37 28 44 2 38 3 41 34 15 42 36 18 31 17 27 32 5 19 29 26 10 40 25 23 30 13 7 39 12 16 43 4 9 24 6 > 29 1 -0.23 11 -0.15 12 -0.15 13 -0.15 14 -0.15 16 0.66 17 0.08 18 -0.14 19 0.14 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 3 -0.68 35 0.15 36 0.15 37 0.15 38 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 0.14 50 0.4 6 -0.14 7 0.2 8 -0.14 > 8 > 7 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 donor 3 4 9 10 hydrophobe 6 17 18 20 21 22 23 rings 6 6 8 11 12 13 14 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 036499F600000001 > 62.1406 > 35.521 > 105312 117 18342175617630360342 10670039 82 18411133662350699980 12107183 9 18263065653244132610 12293681 160 17703792505070106891 12293681 25 11598565131789260063 12390115 104 18413113861749790177 12596602 18 17168139044679438737 13785724 45 17832695773931033658 13944108 23 17908424645472232033 14211702 104 9150910385854685064 14251764 38 18124314905122361161 14257110 125 18410572873377641181 14294032 229 18272934964515630475 14347329 18 18411694383374493584 14790565 3 18408885135618813036 14856354 85 16515971483802071530 14931854 50 17916859128624621209 15052358 14 18271820020943357222 15163728 17 18412827958603970127 15183329 4 18271813449711952718 1601671 61 18335135449557895644 17349148 13 12319191667257929158 17857418 61 10592043570055685856 20621476 66 18410014355635491788 20621476 91 8790885155793210340 21033648 29 18271234014962309128 21315759 148 14129604533652590648 21475661 188 17974000653504088757 21756936 100 18340199790670922719 21859007 373 18271232890372116824 22864921 10 18115589214861658908 270888 7 18410852132093406217 2838139 119 18341325669145139696 38570 142 17968101923865622738 392239 28 15430039889348282625 439807 62 11239990175326146953 474 4 18338791205376842027 5104073 3 17749939068491772832 5718773 13 9511452312970098537 57724786 102 18261668182159186530 59682541 35 11169915035418234692 59682541 52 16128377021665840260 6327066 14 18408880716487706357 6328613 192 18261113023883199172 7288768 16 18113900447010967787 7808743 9 18410569617517896897 9981440 41 18410009927872408907 > 476.3 15.35 3.77 1.18 9.29 0.52 -0.04 -16.39 1.02 -3.91 0.77 0.24 0.3 -0.29 > 991.112 > 269.3 > 2 5 10 $$$$