6436140 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 16 16 8 8 8 8 8 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 -1 9 -1 13 1 14 1 1 1 2 2 3 4 4 5 6 7 8 9 10 11 11 11 12 12 12 13 14 15 15 16 16 18 18 19 19 19 20 21 23 23 24 24 24 25 25 26 27 27 28 28 29 30 30 31 31 32 32 33 33 34 15 19 26 34 17 22 45 21 22 13 13 14 14 15 17 18 16 21 38 29 35 16 36 17 37 20 22 20 39 40 23 24 25 41 26 42 43 27 44 28 29 30 31 46 32 33 47 34 49 35 48 35 50 51 1 1 1 1 2 1 1 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 2 1 1 1 1 15 1 11 16 36 1 1 16 12 15 17 37 1 1 23 20 41 25 44 27 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 -2.6097 -6.2322 -2.581 0.5062 -6.3546 0.7592 4.6449 4.1528 8.0429 8.6442 -1.7105 -4.7344 4.5244 7.7748 -2.5246 -3.6916 -2.6091 -0.4485 -0.8047 0.0315 -5.996 0.339 1.3849 -6.9195 2.447 -6.7725 3.8372 -7.0209 4.8197 4.1592 -6.7638 6.1244 5.4639 -6.3291 6.4465 -2.2107 -4.1118 -4.5414 -0.5961 -0.5436 1.5049 -6.7029 -7.9502 2.3557 1.0286 -7.3722 3.4104 6.8762 -6.8916 5.6787 -6.0636 -0.6881 -2.5617 3.1476 3.0864 1.3377 1.3252 2.1519 0.323 -2.254 -1.28 1.5307 1.0566 0.9066 -1.5669 1.1162 1.8509 2.3758 1.0798 -0.8788 -0.0143 0.8655 1.8143 -0.5192 0.0213 0.2845 -1.4216 -0.1798 -2.0048 0.1268 -0.9462 -3.4062 -0.3331 -1.406 -3.8406 -1.0994 1.5759 2.664 0.6078 -1.9418 -0.6452 -1.5976 0.1884 0.3521 1.3605 3.6148 -1.4583 -1.1924 -0.0828 -4.0623 -1.9992 -4.8478 0.9979 -1.4199 -1.6303 -0.9735 1.2754 -2.4102 1.9389 3.0487 -1.6471 0.2262 -0.1492 -0.3622 2.0042 -0.6319 0.9794 0.2849 -0.7005 -0.3776 1.2042 0.2622 0.1978 -1.3827 0.1239 -0.6574 0.0582 -0.2621 -0.0914 0.9609 0.8499 -1.2115 0.9475 0.6713 -1.3902 -0.2854 -0.4488 1.9241 0.8901 -1.2546 1.0395 2.2427 0.0593 -1.7186 -0.4845 0.1795 -1.614 1.8269 -1.9608 1.4174 1.7986 -2.2754 -0.574 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0062352C00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 110.0807 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.683 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10391435 84 18340194285361567131 10554248 39 15213291993944297091 11135609 99 18342460373866925439 12106331 60 17821732724052093865 12236239 1 16298961840759572540 13383665 225 18191030208805944612 13782708 43 18343580733102542467 14068700 675 18259706700997881229 14279260 333 18260266344085272147 14294032 229 17750511768069104333 15183329 4 16225761939354318779 15461852 350 18335427846420396542 16992779 147 16342279467345987240 16994733 274 9367348128214969878 17686467 74 18335700585359871064 18608769 82 18412545392673930670 19611394 137 17703791427455639953 20028762 73 18335701671833811075 23569914 2 12471445586337358383 2747138 104 18342171172207522000 3383291 50 18261674887162974595 3633792 109 14418131760632180752 397830 11 18130499833763310889 4169191 19 13767923499173141783 44802255 64 12973609950028456401 4625314 4 18411698768641642717 49967989 163 17604441802727064315 504579 68 16805325491943677290 54039377 194 18187937214046540315 6328613 192 9367078757131059255 999808 66 17989488515689369455 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 661.1 24.23 3.41 1.79 11.98 0.67 -0.37 21.26 0.18 -5.52 1 1.68 -0.36 2.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1410.783 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 368.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 3 28 54 24 17 64 38 5 61 32 4 11 58 59 9 37 56 43 2 74 29 76 69 57 73 49 33 13 44 48 31 23 72 79 46 12 53 6 30 50 20 77 60 16 26 21 15 1 18 52 14 45 39 34 7 68 22 75 55 65 41 51 19 36 71 70 66 8 62 40 10 25 35 47 78 42 67 63 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.45 10 -0.52 11 -0.39 12 -0.65 13 0.91 14 0.91 15 0.44 16 0.28 17 0.58 18 0.12 19 0.37 2 -0.08 20 -0.14 21 0.57 22 0.71 23 -0.15 24 0.24 25 -0.18 26 -0.14 27 0.03 28 -0.15 29 0.13 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.11 35 0.13 38 0.37 4 -0.65 41 0.15 44 0.15 45 0.5 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.57 7 -0.52 8 -0.52 9 -0.52 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 16 1 10 acceptor 1 12 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 1 9 acceptor 1 9 anion 3 4 6 22 anion 4 11 15 16 17 rings 5 2 26 28 31 34 rings 6 1 11 15 18 19 20 rings 6 27 29 30 32 33 35 rings 35 2 2 0 1 1 0 0 1 2