20894956 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 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 27 28 28 28 29 29 29 9 26 6 7 9 8 10 14 26 40 10 13 12 30 31 9 11 15 14 16 19 20 17 32 21 18 33 22 34 18 35 36 24 37 25 38 23 39 23 41 42 27 43 27 44 28 45 29 46 47 48 49 50 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 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 46 47 48 49 50 -0.48 5.741 -1.5095 0.7191 3.4134 -1.3927 -2.6593 0.6184 -0.5185 -0.2667 1.6601 -3.8018 -2.3537 3.003 -0.1138 1.2742 -2.1915 -1.0707 -3.5655 -5.0997 3.9598 2.2311 3.5737 -4.6268 -6.1609 4.7124 -5.9244 4.7177 6.1118 -2.3649 -2.9423 -3.2538 0.7576 0.2328 -2.9432 -0.9424 -2.5771 -5.2981 5.0174 2.6757 1.9308 4.3176 -4.4436 -7.1715 -6.7509 4.2742 4.084 6.5722 6.071 6.7629 -1.5874 -0.0878 0.4025 0.7645 0.1514 1.5939 0.2185 -0.3323 -0.575 1.7497 -1.3697 -0.4548 2.6171 -1.1062 2.921 -2.632 3.7786 3.9318 -1.5684 0.0337 -2.1051 -3.6307 -3.3674 -2.1938 -0.5918 0.5773 -1.7055 2.0288 2.5393 -0.4406 1.1575 2.5511 3.0484 -2.8511 4.5617 4.8337 -1.9903 0.8999 -1.9868 0.842 -4.613 -4.1461 -3.0627 -0.2119 -2.1928 2.6431 2.1136 1.9532 3.5848 2.4758 -1.387 -0.5172 -0.7405 0.953 -0.2687 0.0264 -1.6185 0.2727 -0.6979 0.8422 0.4532 -0.9145 -0.017 0.1828 1.5981 0.9043 0.7403 1.5474 -0.1084 -1.066 0.3638 1.085 0.8147 0.5459 -0.4115 -0.5826 0.3944 -1.0387 -1.3558 -2.4465 -2.1048 -0.6186 2.2364 1.126 0.7 2.1381 0.0282 -1.6913 0.1793 -0.3839 1.4379 0.9564 1.1712 -0.5295 0.9033 -0.2467 -1.9288 -2.1581 -1.6765 -0.4777 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013ED4EC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.9941 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.701 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10462674 369 17753355319908061371 10794284 68 17628394629210022641 10835480 77 17968365785107554711 10906281 52 18058172731250368765 11135609 187 18188773975979835572 11421498 54 18410013251406429338 12107698 1 18270972250191951974 12516196 113 18342452669223337347 12553582 1 18129644379483711215 12788726 201 18272087145832983763 13009979 54 17983004567008764682 13140716 1 17695037283004536769 13726171 33 17917163709924024072 13911987 19 18190193467012986284 14190465 44 18053361228795176496 14363568 33 18198903806839741697 14767858 380 18338801220855682156 14787075 74 18262797487780149854 14955137 171 18058457671769503343 15537594 2 18272083941814203247 15927050 60 17478046519847356844 17492 89 18197496221281575966 19319366 153 18336536209828524542 20642791 35 18058164106243920728 21049683 271 18264210395362192013 21120745 212 18202013105311625049 21521721 280 18263934408678185960 21641784 216 18337402573029611772 22182313 1 17985798563061750665 22950370 63 18343017800830143567 23558518 356 18193279581024240802 23559900 14 18191287300267021426 23598288 3 18057317297559181045 266924 1 18339361855874276644 312423 11 18268147557074199718 329604 57 18410007728094375939 352729 6 17626939781814854285 437795 51 18193561287918239321 469060 322 18261401056473500912 474 4 18189623744312890144 484989 97 18190191272501034458 5104073 3 17982150250579410378 5912855 24 18340497651301386729 6669772 16 17910105047348167528 79837 15 17337028192502781361 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 570.12 12.59 4.72 1.36 0.28 1.76 -0.03 -2.66 -4.4 1.85 2.47 0.07 0.6 -2.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1249.347 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 304.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 30 72 8 43 33 40 50 23 20 63 49 67 35 55 25 73 56 38 57 59 70 42 54 48 22 41 17 45 47 18 37 21 15 11 36 71 46 61 60 66 53 24 32 26 65 13 64 51 28 5 14 68 7 58 4 27 31 9 39 44 52 69 62 34 12 16 19 29 10 6 3 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 42 1 -0.57 10 0.18 11 0.09 12 -0.14 13 -0.15 14 0.12 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.57 27 -0.15 28 0.06 3 -0.48 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.63 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.55 6 0.12 7 0.44 8 0.36 9 0.63 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 2 acceptor 1 29 hydrophobe 1 4 acceptor 1 5 donor 6 11 14 16 21 22 23 rings 6 12 19 20 24 25 27 rings 6 3 4 6 8 9 10 rings 6 6 10 13 15 17 18 rings 29 0 0 0 0 0 0 0 1 4