5284596 -OEChem-04252410423D 45 49 0 1 0 0 0 0 0999 V2000 -2.3481 -0.0431 -1.4754 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0921 2.6455 -0.1296 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6117 1.9732 -0.1866 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6888 -2.5505 -0.8043 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6104 0.3444 0.0358 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.2097 0.6516 -0.5852 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4832 1.5008 0.4907 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6095 0.6012 1.1041 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5552 1.1417 -1.1443 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8033 0.2982 -1.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7182 -0.6102 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5179 2.0544 1.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0363 -0.6938 1.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0809 -0.3545 -1.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1438 -1.3032 1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 2.8400 0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3803 1.9644 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9039 -0.9850 -0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 -0.2778 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7726 -2.4861 1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5321 -2.1555 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9478 -2.9157 0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9109 -0.2685 -0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4967 -1.3713 -1.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1228 1.1908 1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 1.7467 -2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0771 1.2089 -2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3612 -0.3802 -2.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 2.7299 2.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9628 1.2568 2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6971 -0.4147 2.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8111 -1.4531 1.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8849 -1.4094 -0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8058 -0.3502 -1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2537 3.7187 0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3389 3.1958 1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4687 3.0200 -0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6603 -1.3031 0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2223 0.2844 1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3739 -3.0765 2.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4203 -3.8410 1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2369 0.6979 -0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9331 -1.8900 -1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2734 -1.2967 -1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2143 -2.3600 -0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 18 1 0 0 0 0 2 7 1 0 0 0 0 2 37 1 0 0 0 0 3 17 2 0 0 0 0 4 21 1 0 0 0 0 4 43 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 25 1 0 0 0 0 9 17 1 0 0 0 0 9 26 1 0 0 0 0 10 14 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 18 21 2 0 0 0 0 19 23 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > 5284596 > 0.6 > 1 4 3 2 > 29 1 -0.36 11 -0.14 13 0.14 14 0.27 15 -0.14 16 0.06 17 0.45 18 0.08 19 0.41 2 -0.68 20 -0.15 21 0.08 22 -0.15 23 -0.29 24 -0.3 3 -0.57 37 0.4 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.45 44 0.15 45 0.15 5 -0.81 6 0.14 7 0.28 8 0.27 9 0.34 > 3.4 > 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 24 hydrophobe 1 3 acceptor 1 4 donor 1 5 cation 5 1 6 9 11 18 rings 6 11 15 18 20 21 22 rings 6 5 6 7 8 10 14 rings 6 6 7 8 11 13 15 rings 6 6 7 9 12 16 17 rings > 24 > 4 > 0 > 0 > 0 > 0 > 1 > 9 > 0050A2F400000001 > 82.5979 > 62.969 > 10382601 240 17262742987754479089 104564 63 18333729143720539123 107951 10 18195534696452308902 10863032 1 18270393885115205166 10948715 1 18121221978348781624 1100329 8 18410857655173689009 11315181 36 18409733933743076174 11578080 2 16485321424314029784 12293681 4 17774729662426297473 12423570 1 11842699984544947368 12592029 89 17242176751589369720 12788726 201 18192455123491597447 13134695 92 17910958268454860383 13140716 1 18270407199540391713 13994607 96 13984672438307259902 14790565 3 17977946778676375512 15209289 33 18335138700204658123 16752209 62 18115010996198655779 16945 1 17970601121842186185 1813 80 17130732615736636788 19591789 44 17977381629619901859 20600515 1 17245802107708838125 23419403 2 12181851712265124355 23493267 7 18271519780632109000 23557571 272 18342181068117860550 23559900 14 18340482280362331810 23566358 2 18190732231868680212 2748010 2 17248348632579344107 394222 165 17464530897785531169 404807 14 14179752979664780190 4340502 62 17898588488039384441 4921388 177 18336559226721274302 59755656 520 18265614282431367421 70251023 43 17913186926879825463 81228 2 18337965566011099305 > 465.45 6.47 3.16 1.54 9.51 0.28 -0.12 2.24 2.34 -3.41 -0.85 0.07 0.13 0.12 > 1048.036 > 242.1 > 2 5 10 $$$$