658669 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 8 8 8 7 7 7 7 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 2 2 3 4 4 4 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 14 14 15 16 16 17 17 17 18 18 18 19 19 22 23 23 24 24 25 25 26 27 12 20 21 22 20 8 9 10 6 21 22 26 27 13 14 17 28 29 18 30 31 12 15 16 13 32 15 33 34 19 35 36 37 38 39 40 41 20 21 23 24 25 26 42 27 43 44 45 1 1 1 1 2 1 1 1 1 2 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 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 1.2847 -2.8048 -0.9114 5.9492 -2.2242 -3.6025 -7.6487 4.6009 6.3022 6.9981 1.9267 2.2746 3.5995 4.2707 2.9368 0.5242 6.1038 7.3829 -0.4215 -0.0664 -1.7928 -3.8965 -5.1666 -5.2376 -6.3461 -6.4881 -7.5471 5.7771 7.3623 6.7451 7.8937 3.7875 5.0025 2.7001 0.2821 5.0623 6.7065 6.4148 7.7224 6.5534 8.2023 -4.3581 -6.3444 -6.5925 -8.4899 1.3033 0.0814 1.7682 0.3615 -2.0465 -1.9894 1.1676 -0.0522 1.7038 -0.5454 -0.8865 0.3946 0.8259 -1.3434 -1.7613 -1.2695 2.7005 -1.4983 -0.4062 0.9661 -0.8132 -0.729 -0.0871 1.2877 -0.8298 1.8599 -0.1627 2.0144 1.7303 -1.0838 0.0306 1.8392 -2.0725 -2.7701 -2.2728 2.7633 2.425 3.6997 -0.9443 -2.1377 -2.1478 1.9218 -1.9019 2.9255 -0.6991 0.6546 0.0096 1.0651 -0.1468 0.3833 0.2926 -0.4547 -0.1559 0.2713 -0.5686 -0.1774 0.2352 0.2521 -0.5734 -0.5851 -0.1729 -0.8581 0.5505 0.2274 0.6805 0.2119 0.0744 -0.1024 -0.3255 -0.057 -0.4936 -0.237 1.1816 0.5565 -1.4891 -0.8375 0.5876 -0.9032 -0.9145 -0.5117 -1.1856 -1.7304 -0.5368 1.4326 0.8646 0.2262 -0.3726 0.1129 -0.6696 -0.2098 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000A0CED00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.5948 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.55 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10066227 112 18410292527687412845 106641 1 10087632698450731614 10670039 82 18262230033408361557 10835480 77 18411418453416780776 10906281 52 18059593368407090147 11135609 127 18337669849303455428 11315181 36 17775006808334170027 11578080 2 13986096404970984524 11719270 70 18201998811971355686 12236239 1 18260830423366360050 125118 31 18259988184432495100 12516196 113 17632576050022178521 12616971 3 13045946840735240891 12788726 201 18130506319142536921 12838862 33 18129928023403120770 13668630 136 15554448522367275589 13914758 101 18114180792221303872 14251752 14 18408602547986518826 14251764 18 18261107470068349155 14556957 393 16630259077231576017 14933364 13 18408041818737054261 15048467 5 18259984877243821295 15131766 46 17899984026278160508 15183329 4 18343301440528134113 15475509 35 12103295837646998924 15840311 113 17822013137618300044 15849732 13 17561360686481519605 18608769 82 18335144250146930323 19611394 137 17823151184562632619 20281389 69 17967811643515034301 21150785 3 17274820259954841887 21236236 1 17988931016149797065 21279426 13 18268994177032949781 21315763 28 18408885135322874782 21424621 283 17676205758376796105 21792934 111 18272641343307895968 22224240 67 13190342383413123401 23559900 14 18200305649309649809 255183 451 17843412774455495974 3004659 81 18408039606886867224 3009799 131 18130786754594704011 335352 9 18413389847811044294 3545911 37 18412825793982501363 4073 2 18113903813664558362 4098825 35 18261107456850832693 4325135 7 18343865507178288068 4340502 62 16877659067784841474 504579 68 18342188773721778132 59755656 215 18412830153422065558 59755656 520 17894344497378138547 6328613 192 18410014351261416209 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 518.12 22.62 2.17 0.78 8.68 0.59 0 5.05 3.44 -1.43 0.13 -0.32 0.12 0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1138.866 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 279.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 3 7 9 8 2 4 5 1 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.23 10 0.37 11 0.03 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.18 19 0.06 2 -0.28 20 0.71 21 0.43 22 0.43 23 0.05 24 -0.15 25 -0.15 26 0.16 27 0.16 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.84 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.34 6 -0.34 7 -0.62 8 0.1 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 cation 1 7 acceptor 5 2 5 6 21 22 rings 6 1 11 12 16 19 20 rings 6 7 23 24 25 26 27 rings 6 8 11 12 13 14 15 rings 27 0 0 0 0 0 0 0 1 1