107722 -OEChem-04242410183D 75 78 0 1 0 0 0 0 0999 V2000 -1.4562 -2.5252 0.9965 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4896 -0.8437 -1.2175 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8752 1.0592 0.4686 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1718 -0.2059 0.9989 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3574 -0.0818 1.0421 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8915 0.2437 -0.3867 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3488 0.6122 0.6320 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4237 1.2568 -0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4605 0.4599 -0.3803 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9143 -0.5164 2.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1048 1.3898 -1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3668 -0.0940 2.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0306 -1.3594 1.5861 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4074 1.6988 0.5104 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5846 2.3372 1.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1623 -0.6001 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9737 0.3448 -1.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5054 -1.4021 1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8347 1.8522 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6600 -0.7332 0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4946 0.2725 -1.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8430 1.1545 0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0680 -0.8656 -1.1397 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2805 2.4069 -0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2530 0.0479 -0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6605 -0.5021 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0983 -1.5628 -1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0520 -1.0411 -2.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2095 -2.8031 -0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4063 -1.0317 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6325 0.7372 1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6927 -0.6538 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5340 -0.1549 -0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7435 0.4084 -1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8395 2.1533 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8541 -1.5771 2.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5096 0.0576 3.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3874 2.3599 -0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3738 1.4260 -2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7219 0.5650 2.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0283 -0.9671 1.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8498 -1.4164 2.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2758 2.4512 1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4847 2.5500 1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9668 2.2675 2.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0378 3.2235 0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5533 -0.5569 -2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6190 1.1937 -2.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0602 -2.1474 1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5087 2.6596 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9161 1.9786 0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3885 2.0244 1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0490 -1.5982 0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1547 0.1345 0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9513 1.2271 -1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7705 0.1262 -3.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5526 1.9874 0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 0.7765 1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7301 -1.8291 -1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1186 1.7072 -1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1987 2.9619 -1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 3.1628 -0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8540 -3.3025 1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5430 -0.7791 -0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1845 0.4487 -1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7971 0.0150 -0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7129 -0.9256 0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3768 0.3289 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1309 -1.8500 -0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0291 -0.8825 -2.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5203 -1.7633 -3.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6006 -0.0978 -2.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1846 -2.6198 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6108 -3.6164 -1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1744 -3.1600 0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 63 1 0 0 0 0 2 23 1 0 0 0 0 2 66 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 33 1 0 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 18 1 0 0 0 0 13 42 1 0 0 0 0 14 22 1 0 0 0 0 14 24 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 23 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 23 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 25 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 26 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 27 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 M END > 107722 > 0.8 > 1 3 5 6 4 2 > 11 1 -0.68 13 0.42 16 -0.28 18 -0.29 2 -0.68 20 0.14 23 0.28 49 0.15 63 0.4 66 0.4 9 0.14 > 7 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 24 hydrophobe 3 27 28 29 hydrophobe 5 14 22 25 26 27 hydrophobe 5 3 4 7 10 12 rings 6 3 4 5 6 8 11 rings 6 5 6 9 13 16 18 rings 6 9 16 17 20 21 23 rings > 29 > 9 > 0 > 0 > 0 > 0 > 1 > 1 > 0001A4CA00000001 > 88.1468 > 55.92 > 10670039 82 17894628115263636844 10906281 52 15285637643022899533 12011746 2 18040988570982199913 12166972 35 17203604921561878008 12236239 1 16486976232242146633 12596602 18 14979953658352869646 12760667 363 18131076996195706290 12788726 201 18337094706264811409 12954195 1 18261112916034405772 13383665 225 16661478495101179527 13533116 47 17632576068156901272 13690498 29 17460333249974650083 13782708 43 18060418040487378238 13914758 101 17560807597841711329 14117953 113 17603855724996193831 14251757 52 13984660356658805670 14931854 50 18114731682086178885 15052358 14 18113337505436458034 15131766 46 13118293619822999766 15183329 4 18040716940218192410 15475509 35 16773788178882085538 15575132 122 14923937942821194670 16728300 4 15769221522851642660 16994733 274 13406790034284650430 17349148 13 15338842022531906809 1813 80 16845303760710764040 19958102 18 18187930539160693506 2026 5 18059859411635729782 20567600 247 17988920051092950446 21267235 1 17749113331090809377 21279426 13 17967532414975134800 21307412 95 18336276686492947526 21344244 181 18411135857380071218 21637258 2 17632293467450242488 21682296 61 18201163165658321550 21792934 111 12679194786119985915 22061861 79 18413110571947227310 2215653 11 18408042910054360214 22393880 68 17749384922846644504 23559900 14 18334015038477241920 23569914 152 17545575886947081814 23569943 247 18059014969072131511 23576562 1 16298960882196239991 335352 9 17531516672138245056 3418910 222 14418139479189572719 34797466 226 18260826055242526676 350125 39 17604138312227300777 392239 28 9799684888155355454 4058900 60 15864065429864727056 4258327 124 14706933947323443099 437815 12 18413673504705318856 474113 269 15984820394229234677 5104073 3 13685726311962246099 513202 73 17774727463323939520 5265222 85 17386295397034998190 5364581 5 10663516211154896242 59682541 52 18335141986434817102 59755656 215 17967527961262847458 6608658 132 15936689259780364700 > 585.07 17.95 2.26 2.06 11.14 0.1 0.1 10.51 11.18 2.48 0.08 -0.01 0.45 1.83 > 1214.191 > 333.1 > 2 5 10 $$$$