69022198 -OEChem-04262420313D 47 48 0 0 0 0 0 0 0999 V2000 -0.9092 -1.1264 2.3473 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3033 1.3795 1.3082 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7177 1.3654 -0.0262 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6995 0.0558 -0.6960 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2517 -0.9059 0.4601 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4433 0.1317 -1.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4367 0.2278 0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4517 -0.9406 -0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4873 -0.8570 1.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6465 1.0646 -1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0351 -1.0418 1.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0588 0.6963 -0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1927 -1.0963 0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3306 -0.6263 0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8603 1.4359 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6303 -0.6023 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5687 0.3963 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9153 -1.6009 -0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7918 0.3965 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1385 -1.6007 -1.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0767 -0.6020 -1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 2.5594 0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9415 1.2908 -0.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9862 1.1239 -1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6363 -0.0206 -2.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3656 0.1552 1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0007 1.2158 0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5186 -0.7953 -1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8269 -1.9413 -1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9570 -1.8453 1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2669 -0.6883 2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3859 2.0672 -0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6115 1.1237 -2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4508 -0.2271 -1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1543 -1.5277 -0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 -0.1917 1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8760 1.1152 0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5206 2.3659 0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2190 -2.4067 -1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3616 -2.3812 -2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0047 -0.6666 -1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5002 3.2319 1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7086 2.3254 0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3194 3.0672 0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5582 2.1376 -0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7776 1.4054 -1.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5013 0.3812 -0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 17 1 0 0 0 0 2 22 1 0 0 0 0 3 19 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 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 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 12 15 2 0 0 0 0 12 34 1 0 0 0 0 13 14 2 3 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 M END > 69022198 > 0.8 > 2 36 55 7 66 73 21 65 33 54 63 15 26 49 13 52 70 56 17 25 59 45 67 16 29 40 53 44 50 37 24 51 31 69 39 35 18 47 62 58 42 19 71 48 28 32 20 68 27 23 64 38 11 41 43 34 46 57 5 10 14 12 61 1 60 30 6 22 8 9 72 4 3 > 31 1 -0.57 10 0.41 11 0.62 12 -0.29 13 -0.14 14 -0.18 15 -0.3 16 0.03 17 0.08 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 0.28 23 0.28 3 -0.36 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.81 40 0.15 41 0.15 5 -0.66 6 0.27 7 0.27 8 0.3 9 0.3 > 8.2 > 7 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 6 16 17 18 19 20 21 rings 6 4 5 6 7 8 9 rings > 23 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 041D31F600000002 > 77.6664 > 35.526 > 10 15 15068347804329055231 10354089 29 14056721236299332782 106641 1 15936416641775296897 11724838 91 15140965071334307803 12236239 1 16415490346134026370 12596602 18 13767934520043483565 12730499 353 18261958457851291755 12892183 10 11602810281596419731 13668630 136 13901904518656310565 13685833 64 11743833677729983103 14251752 14 16415477109176617577 14251764 18 15140685791397017651 14341114 328 14057007109074511207 14681490 219 18201998811528374129 14931854 50 16200155369872924647 15003188 100 18412259571232494821 15183329 4 17132115719569875097 15188451 53 10159696893742506823 15238133 3 16515409586167943534 15475509 35 11599455633830332580 15510800 12 11671782727806697653 18222031 100 13398626169080760003 18681886 176 14836403645102303922 19377110 9 14706927346032257065 200 152 16988851583300473250 2026 5 12534811300655793668 20281389 69 17313100822253750837 21033648 29 18187922945394633976 21150785 3 18060135445088432919 21267235 1 14189571958230100103 21304304 249 11600004362050257676 21709351 56 18129382773247121382 221357 26 18273213062719638193 22224240 67 16660363671809484123 22289505 5 18413389835105600576 23198884 109 18201439147814874615 23424782 7 18339643443074460183 23559900 14 14405175184003216210 29717793 49 16272208582891164317 3004659 81 15985100808021844967 3178227 256 10953455246383748572 4340502 62 12107791795757337561 465052 167 12175616300135089016 5104073 3 16298103172678709601 53794403 172 17969224610789645909 5385378 56 16805598132172615122 59682541 52 18131073684201343702 960060 61 17060615607454079882 9689198 14 18339646642962031409 9980921 177 17895456078549513992 > 445.76 18.96 1.83 1.55 16.07 0.7 -0.3 9.66 7.47 -1.79 -0.11 0.54 -0.33 1.48 > 917.395 > 256.2 > 2 5 10 $$$$