15051731 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 8 8 8 8 8 8 8 7 7 7 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 2 2 3 3 4 5 5 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 15 16 16 17 18 19 19 20 21 21 22 22 22 23 23 23 24 24 25 27 28 28 28 9 13 13 23 19 26 18 20 28 26 27 11 12 18 14 17 26 48 49 12 13 29 14 30 15 31 32 16 19 33 17 20 21 22 34 35 24 25 36 37 38 39 40 41 42 25 43 27 44 45 46 47 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 8 12 13 29 3 1 12 8 11 14 30 3 1 13 1 2 11 15 3 1 15 13 16 19 33 3 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 1.2865 2.1463 2.7339 -2.7424 -0.3548 4.5798 -3.2598 -1.5318 0.1129 4.3727 -0.1853 -1.1005 1.0065 -0.8489 0.8421 -0.081 -0.42 -2.5035 2.1933 -0.6291 -1.3046 -3.3005 2.3578 -1.5012 -1.838 3.9506 -2.7534 -1.2275 -0.0617 -1.5624 -1.7911 -0.4135 0.4233 2.8829 2.0688 -1.5698 -3.0165 -4.3653 -3.1261 3.3875 2.2614 1.7169 -1.9179 -2.9863 -2.2317 -0.8394 -1.275 5.2545 3.8154 -1.0866 -2.3535 0.7794 -3.9386 1.7743 1.5652 4.4388 -2.06 -0.4575 1.8485 -2.5503 -2.4867 -1.6001 -1.45 -0.3789 0.6764 0.5995 -2.7348 0.2834 1.692 1.5382 -1.8 -3.482 2.626 2.5494 1.4109 3.5218 1.0752 -3.4593 -3.3892 -0.9972 -1.9458 -0.7571 -0.4369 1.1096 1.4787 -1.9542 -2.0151 -0.7539 -3.8153 -3.2622 -4.3227 3.4052 3.4087 1.5094 1.1824 0.0105 2.337 1.6968 -1.3963 0.3621 0.006 0.6876 2.4141 1.1354 -0.7502 0.0146 -1.8489 -1.137 -0.1081 -1.281 -0.0743 -2.341 0.8871 0.2869 -1.0807 0.7348 1.2111 1.0812 -1.6261 1.6033 -0.4672 0.5234 -0.8268 0.0939 -1.4025 3.2988 0.4631 -1.6556 -2.6702 -3.2165 1.8265 1.6665 1.9203 -2.6795 2.6475 1.4782 1.3358 -0.301 -1.5349 -0.189 1.1575 -2.475 3.2626 4.3154 3.0563 -1.2505 -1.971 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00E5ABD300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 117.6362 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 46.711 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 15190002177367672204 11578080 2 17538607268281853960 11582403 64 16373509780440694829 12788726 201 18193246750452147749 13132413 78 17982182410956405163 13140716 1 18120080947419906925 13149001 5 18053674568545212422 13965767 371 17838661882857384827 14713325 29 18261940938642287136 14787075 74 18200574927101310165 14955137 171 17685794805325529226 15439362 3 18050841127476299628 16945 1 18267567160762895790 1813 80 17907867549758903092 20600515 1 17764327423438929660 21330990 113 18268999858815824474 229495 10 18272083898774768187 23419403 2 17558023625451428831 23558518 356 18121471631860159527 238 59 17691692190686171689 350125 39 18411149034845689134 394222 165 17695042428391103217 469060 322 18191032411459470904 9981440 41 17553431004527732506 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 520.2 5.3 5.1 2.26 2.8 2.12 0.94 -4.84 -1.29 -2.47 0.87 1.29 0.01 1.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1127.7 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 282.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 45 61 48 9 15 55 5 18 23 70 19 24 37 57 52 68 29 25 42 8 31 26 69 54 14 62 58 13 47 56 6 39 16 49 40 2 36 34 65 11 20 67 43 60 46 66 32 33 12 21 64 35 51 53 71 27 3 22 63 7 38 59 44 4 28 50 17 30 41 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.26 10 -0.8 11 -0.05 12 -0.05 13 0.65 14 0.46 15 0.14 16 -0.14 17 0.1 18 0.57 19 0.28 2 -0.56 20 0.08 21 -0.15 22 0.06 23 0.28 24 -0.15 25 0.09 26 0.78 27 0.42 28 0.28 29 0.1 3 -0.43 30 0.1 36 0.15 4 -0.57 43 0.15 44 0.06 48 0.37 49 0.37 5 -0.36 6 -0.57 7 -0.57 8 -0.36 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 10 donor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 6 1 9 13 15 16 17 rings 6 16 17 20 21 24 25 rings 7 1 8 9 11 12 13 14 rings 28 4 0 4 0 0 0 0 1 2