9486915 -OEChem-03292411003D 54 56 0 0 0 0 0 0 0999 V2000 2.0590 -0.7400 0.6326 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1547 -0.3808 0.8727 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9611 -0.5771 -1.7047 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2826 0.1139 -1.6698 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5610 0.5731 -1.1247 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3020 0.7452 -2.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4264 -1.0400 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9781 1.8581 0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3986 0.0832 -0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1339 -0.4893 -1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7750 0.9916 0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6377 3.3445 0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8786 -1.9417 0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4770 -1.6797 0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1815 -1.2723 0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -1.0242 0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9229 2.2095 -2.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5342 0.4034 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1877 -3.1001 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8299 4.2052 0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5101 -2.4344 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6960 1.3588 0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5132 -3.3482 -0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3346 -0.7351 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6666 1.1742 1.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8463 2.5868 0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3052 -0.9196 0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4714 0.0350 1.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3024 0.6477 -3.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5948 0.2231 -3.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8018 1.6282 1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3405 1.5924 -0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9719 1.2336 0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4378 1.2034 1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8042 3.5646 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3124 3.6110 1.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2058 -2.0610 1.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5737 -0.1421 1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9389 2.6656 -3.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6186 2.7616 -2.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0820 2.3333 -2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4198 -3.8195 -0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5643 5.2658 0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6734 4.0329 0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1576 3.9865 -0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5407 -2.6329 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7691 -4.2529 -1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2151 -1.4836 -0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8072 1.9075 2.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2696 3.3453 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7737 3.0473 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8412 2.3483 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9320 -1.8065 0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2269 -0.1091 2.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 3 10 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 9 2 0 0 0 0 5 18 1 0 0 0 0 6 17 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 10 1 0 0 0 0 7 14 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 20 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 21 2 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 22 1 0 0 0 0 18 24 2 0 0 0 0 19 23 2 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 47 1 0 0 0 0 24 27 1 0 0 0 0 24 48 1 0 0 0 0 25 28 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 M END > 9486915 > 0.8 > 1 42 8 32 9 44 34 12 7 45 24 25 37 6 16 20 27 39 18 29 15 17 30 3 5 21 2 35 31 23 47 46 36 10 14 26 28 4 41 40 13 43 11 38 22 19 33 > 33 1 -0.24 10 0.62 11 0.28 13 0.03 14 -0.18 15 0.08 16 -0.15 18 0.18 19 -0.15 2 -0.36 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 0.14 27 -0.15 28 -0.15 3 -0.57 37 0.15 38 0.15 4 -0.42 42 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.63 53 0.15 54 0.15 6 0.3 7 0.12 9 0.65 > 7.4 > 6 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 5 1 4 7 9 10 rings 6 13 15 16 19 21 23 rings 6 18 22 24 25 27 28 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0090C24300000001 > 74.244 > 30.446 > 10190108 129 16951412014263116776 10764073 3 18339637846251616868 10864689 126 18124601885946808889 12107183 9 18186523193650554974 12422481 6 17676486112161314151 12633257 1 15936705834465165659 13103583 49 16515978029210417689 13257819 101 17418093234549988621 13631057 29 10375863053143242687 13673619 4 12540704725444034725 13911987 19 15195291974963976426 14223995 32 18267302041238757729 14251764 30 10809640211749304985 14739800 52 17906180894506426644 14767858 380 13183014112158752649 15419008 42 17846505781165637942 15475509 8 17896623729395499894 15484559 13 14104931316563301067 1813 80 17386278909172526998 18222031 100 17386557098509915894 19304671 126 17200240219109369305 21054139 6 11959728244182842004 21304303 282 18271800229866614775 21792965 301 17345458298071600888 21859007 373 18267307534184690693 22849341 161 17168146766866885572 2303208 19 13479130215896356122 23522609 53 17677353691713820156 23559900 14 17559141863553866486 23569914 2 17198776940039942505 23569943 247 17241863459654025106 23845131 108 17320394823547991932 2838139 119 18343861109179457529 312425 54 18335132120768708090 314173 85 17386555981834126102 3459 39 18337945710852466017 5104073 3 17459195251281239752 5283173 99 18272653480178443219 6201320 77 14346352304207490169 6371009 1 18333734641890555845 8217 86 8646479722232756921 9971528 1 17823411789929592366 9981440 41 18335715910225294123 > 558.38 17.1 3.88 2.05 1.5 1.8 1.73 11.28 -9.67 9.45 -0.28 -2.07 1.12 -0.82 > 1174.216 > 317.1 > 2 5 10 $$$$