69737518 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 21 21 22 23 23 24 24 25 25 26 27 28 28 28 20 21 14 27 8 12 13 11 14 41 22 27 49 8 9 10 29 30 31 11 32 33 12 34 35 13 36 37 38 39 40 15 16 17 18 42 19 43 20 44 20 45 22 23 24 25 46 26 47 26 48 50 28 51 52 53 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 7 8 9 10 29 1 1 11 5 13 9 36 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 3.7211 -2.9065 4.8506 -5.8947 -2.8235 4.2874 -6.0771 -5.9761 -4.7107 -7.1225 -4.2322 -6.9595 -4.5577 -2.2732 -0.8031 -0.1465 -0.0794 1.2339 1.301 1.9575 4.3142 4.5262 4.5661 4.9904 5.0301 5.2421 4.4554 4.0867 -6.405 -5.1178 -6.878 -4.7652 -3.9826 -6.9889 -8.1285 -4.7637 -6.7487 -7.8941 -4.4729 -3.8022 -2.2216 -0.6767 -0.5721 1.722 1.848 4.4086 5.1821 5.2262 3.9612 5.6034 3.0549 4.7597 4.1752 1.5883 2.4603 -3.4429 -0.5103 0.1467 -1.3716 -1.8058 -1.9255 -1.3781 -0.6968 -0.0591 0.1416 0.0114 1.4085 1.4528 0.3613 2.5859 0.4025 2.6272 1.5355 0.9172 -0.4498 1.8045 -0.9295 1.325 -0.0419 -2.7602 -3.3975 -2.7377 -2.5177 -2.3855 -1.2722 -2.1761 -0.1049 -1.1326 0.7603 1.1954 0.1201 1.05 -0.5419 -0.6668 -0.5262 3.4445 -0.4537 3.5188 2.8742 -1.9671 2.0158 -0.9684 -0.4137 -3.1441 -3.0393 -4.4847 1.4172 0.5305 -0.2563 -1.707 0.3954 0.7169 0.218 -1.2963 0.7811 0.3597 0.158 -0.9136 -1.3458 0.5639 0.7733 1.3418 0.4015 1.538 0.5979 1.1661 -0.1289 -0.3075 -1.1752 -1.5324 -2.4002 -2.5787 0.6831 1.9994 0.6887 -1.6335 -1.7196 1.8716 0.5842 1.2707 0.385 0.6594 -0.6991 -1.487 -1.6912 -1.9204 0.3221 1.6745 -0.0468 1.9957 0.3013 -1.0586 -1.7607 -3.2149 1.5923 -3.5333 2.2594 2.7833 1.9227 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04281C2E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.4865 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 10591755519942649645 10319926 262 15267071328657677179 10622 236 18119243961705642554 10928967 22 18130788945149753582 11069576 57 18262242093581700014 117089 54 17344653451849852590 1200032 147 10591466370239436370 12422481 6 16271931523563289093 13533116 47 18410291415121792354 13782708 43 17346878966526709141 14347332 77 18342735187655600577 14931854 50 18261970578538969606 15001296 14 17845362409563884879 15183329 4 18408042918454462257 15348495 7 12031786985182805533 15475509 35 15123519073307894204 17134984 74 18262522606036901602 19958102 18 18334282172557709557 20567600 234 9223229654958481073 20691028 202 11891593704192719191 208703 8 18269837511205724670 21304303 94 18113336431710634522 21599406 157 17749105608566038047 21641784 216 16443336542943339637 21703447 108 17988354962040601272 21987483 16 11887368323898989213 23522609 53 18126879094934840905 23559900 14 18337662123036552321 23569914 152 17691373367106171253 25222932 49 18202277005724206364 2748736 6 11097850809365563655 2838139 119 13695858260035307549 3004659 81 17632300107090244157 312425 54 14189573052956014191 329604 57 18410575058909391755 34797466 226 16950285130671632125 397830 11 10879701144163391741 439807 62 18410012104924623799 444735 86 18412831270124021038 5364581 5 10447637042328241535 5372103 7 16952266549911177020 57724786 102 10159688093602346458 5951187 136 14418430909784644758 59682541 52 18186515501475066647 6669772 16 18195804296366828176 960060 61 18334298664984375088 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 553.39 19.4 3.32 2.02 24.6 1.98 -0.92 10.47 -8.87 -4.4 1.32 -2.64 0.18 -1.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1176.172 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 309.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 15 18 24 22 8 31 10 13 26 12 33 27 21 6 2 23 11 14 30 19 28 17 16 4 9 5 25 32 3 29 34 7 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.2 11 0.3 12 0.27 13 0.27 14 0.54 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.1 21 0.1 22 0.12 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.57 28 0.06 3 -0.57 4 -0.81 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.73 50 0.15 6 -0.55 8 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 15 16 17 18 19 20 rings 6 21 22 23 24 25 26 rings 8 4 7 8 9 10 11 12 13 rings 28 2 2 0 0 0 0 0 1 6