54687597 -OEChem-04262400293D 47 48 0 0 0 0 0 0 0999 V2000 3.4669 2.6243 0.8695 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0484 0.7581 -1.4329 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 -2.1390 -0.3682 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4023 0.1230 0.2580 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7192 -2.5852 1.9974 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2345 0.4227 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7084 0.2819 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0275 -0.5065 -0.9695 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6718 0.0848 1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6509 1.8726 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8686 1.0603 0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1640 -0.6250 -1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9398 0.0246 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4843 0.9316 0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7797 -0.7535 -1.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4960 -0.1086 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2700 -0.9733 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7870 0.3872 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 -1.0692 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0170 -0.3599 -0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6515 -0.6179 -0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2882 1.6506 0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5180 0.9037 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6538 1.9089 0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9420 -1.4344 -0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2768 -1.8618 1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8200 -1.5644 -0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8057 -0.3003 -2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1079 -0.3665 -0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2409 0.7723 2.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3638 -0.9302 1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7613 0.1437 1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3280 2.1558 -1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2192 2.5974 0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7397 1.9917 -0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2662 1.7738 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7698 -1.2538 -1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8426 1.5459 1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3698 -1.4642 -1.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8447 0.9119 0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3274 -1.6161 -0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6679 1.2847 -1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5797 1.1187 -0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0436 2.8925 0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1026 -2.1634 -0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5281 -1.9498 -1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9162 -1.0302 -1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 16 1 0 0 0 0 2 42 1 0 0 0 0 3 19 2 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 4 40 1 0 0 0 0 5 26 3 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 12 15 2 0 0 0 0 12 37 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 17 26 1 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 20 25 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 54687597 > 0.8 > 1 14 8 9 4 17 2 11 16 7 15 6 10 12 18 3 13 5 > 32 1 -0.19 11 -0.15 12 -0.15 13 0.03 14 -0.15 15 -0.15 16 0.05 17 0.08 18 0.12 19 0.62 2 -0.53 20 -0.14 21 -0.15 22 0.19 23 -0.15 24 -0.15 25 0.14 26 0.49 3 -0.57 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.37 41 0.15 42 0.45 43 0.15 44 0.15 5 -0.56 6 0.14 7 -0.14 > 5 > 7 1 2 donor 1 3 acceptor 1 4 donor 1 5 acceptor 4 6 8 9 10 hydrophobe 6 18 20 21 22 23 24 rings 6 7 11 12 13 14 15 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 5 > 0342776D00000001 > 84.8276 > 35.521 > 10 15 17313386763669609388 10299344 5 17632578258215656143 11045977 3 18334580178267398184 11456790 92 18335977593823711464 11646440 116 18187089459466987157 12166972 35 18413390947091310384 12236239 1 18343580737956354125 12403259 415 18040987428262527708 12516196 113 8286199452887947398 12730499 353 18335706026988593658 13533116 47 17895468121147142674 14933364 13 18413389838836169573 15183329 4 17275111630446713392 18335252 114 18131061619622566604 20567600 254 18040995133317870323 21033648 29 17749653156592714684 21315759 40 16630525124785368191 21315763 28 18273493477340099661 21641784 216 15123244233570340105 22079108 93 18260265269878373267 221357 26 18343864399251233952 22224240 67 17822009822383451939 23198884 109 17060341825180333187 23536379 177 17703791418438092414 23559900 14 18341325703594769960 23569943 247 18192994807940596818 249057 3 17846497028570791342 2838139 119 18060136535746829985 3009799 131 12823295688966005187 335352 9 18413394225147752982 34797466 226 17703795824826696581 3545911 37 18410575080547589759 404807 14 16623240667031429822 4073 2 18335422421745059906 4258327 124 17387148644044130660 4325135 7 18202281407939246661 4340502 62 18113057129644704579 5385378 56 17676765371045962610 54446538 1 18131633365689985640 5718773 13 10087102734205554388 5758199 1 18113901546490972779 59755656 215 18335983086300567526 59755656 520 18187362138408840755 > 506.09 20.19 2.05 1.2 1.42 0.08 -0.24 5.46 2.33 -1.79 -0.64 1 -0.44 0.66 > 1077.041 > 284.3 > 2 5 10 $$$$