444008 -OEChem-04232412573D 51 54 0 1 0 0 0 0 0999 V2000 -4.6538 -1.0740 1.0321 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9804 -0.7765 0.7268 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6057 0.7112 0.0209 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2591 -0.5612 0.6171 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1029 0.7857 0.3085 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5869 -0.4404 -0.3632 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7542 -0.3007 0.2513 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5813 -1.7937 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5110 1.8377 0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0468 -1.7617 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5766 2.1050 -0.1052 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9246 1.2173 0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1079 -0.3814 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1138 -0.6750 2.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0397 2.0613 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7559 0.7504 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4968 2.4180 -1.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8646 -1.6466 -0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0636 -0.5745 -1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2497 0.8314 0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3392 -1.4303 -0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9347 -0.5049 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3157 -0.7971 -2.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7145 0.6791 -1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0427 0.7097 1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3785 -0.4068 -1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7903 -1.8470 -1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9781 -2.7177 0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4747 2.7066 -0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2253 2.1778 1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2282 -1.9269 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3575 -2.6155 -0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 2.9354 0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3823 1.3859 1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5737 1.7094 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5818 0.1623 2.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5946 -1.5908 2.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0745 -0.7168 2.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0619 2.2494 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 2.8821 -0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9604 3.3887 -1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0135 1.6731 -2.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5412 2.4784 -1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7702 -2.3439 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4101 -2.1255 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4232 -2.0117 0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6842 1.5276 -0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4674 1.1897 1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4759 -0.9782 -1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8728 -2.3863 -0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5382 -0.9946 -3.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 46 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 24 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 26 1 0 0 0 0 7 12 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 23 3 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 23 51 1 0 0 0 0 M END > 444008 > 0.6 > 1 > 15 1 -0.68 13 -0.28 15 0.14 16 -0.28 18 0.14 19 -0.2 2 -0.57 20 0.2 21 0.06 22 0.45 23 -0.18 46 0.4 51 0.18 6 0.14 7 0.48 > 2 > 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 23 hydrophobe 5 3 4 7 9 12 rings 6 13 16 18 20 21 22 rings 6 3 4 5 6 8 10 rings 6 5 6 11 13 15 16 rings > 23 > 6 > 0 > 0 > 0 > 0 > 1 > 8 > 0006C66800000001 > 64.3239 > 40.687 > 10062212 137 18202565068874748291 11132069 177 18342179930093691914 11315181 36 18187085057615502032 11796584 16 16805316678939785818 12011746 2 18334290955058922140 12236239 1 17704074014765342047 12403259 226 18340484581827051289 12403260 363 18272083932991951849 12760667 363 18264201423228336026 128620 24 12247683768339760346 13134695 92 18339926020992680772 13140716 1 18194973065280746051 13544653 18 18342181046495168428 13583140 156 17313094298325204347 13862211 1 18411412904445556862 14787075 74 17774715471896269864 15196674 1 18411986849177503008 15209289 33 18413110545692113849 15536298 74 18273218586310857168 15788980 27 18343865515203765469 15848700 24 18411697678020123324 15848702 151 18202285775287997054 16945 1 18268160918437772249 17349148 13 18343020025121802534 17357779 13 18334002887339398837 17492 89 18120376715942608426 17804303 29 18411145731377626088 1813 80 17748834007792844548 18186145 218 17967247620373566337 19141452 34 18343867714269407511 192875 21 18270959150066711037 200 152 17988921188974037687 20028762 73 18201440336983902207 20600515 1 18261126153149577020 20645477 70 18335140955152185128 21069387 34 18201435930335750557 21267235 1 18411430500900136394 23175994 123 18040722471603319653 23402539 116 18412821365459619711 23557571 272 13973424429859255619 23559900 14 18270111456640359680 3286 77 17417802984960412624 335352 9 18410296882931723365 34934 24 18193837038257659609 350125 39 18411147926575542849 5104073 3 18412270553131555848 57100710 210 17203321226255899621 59755656 215 18261387794405255389 9709674 26 18343590646013688046 9981440 41 17331110006415174784 > 461.59 10.11 2.24 1.4 5.66 0.81 -0.28 -3.22 -0.23 0.42 -0.35 -1.6 -0.17 -0.11 > 989.831 > 253.6 > 2 5 10 $$$$