56924661 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 8 8 8 8 8 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 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 15 17 17 18 18 19 19 20 21 22 22 22 10 16 11 35 15 21 16 21 7 8 9 11 23 24 12 25 13 26 12 13 27 28 29 30 15 16 17 18 19 31 20 32 20 33 34 22 36 37 38 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 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 -0.0292 5.5504 -2.8523 -0.3158 -2.8933 4.068 5.5268 3.5509 3.2202 1.3384 5.8913 2.1862 1.8554 -2.1907 -3.1802 -0.7798 -2.547 -4.5262 -3.8931 -4.8827 -2.7293 -2.3681 6.0823 5.8605 4.1996 3.6104 6.9673 5.3527 1.7889 1.1995 -1.8008 -5.3028 -4.1709 -5.9307 5.7999 -3.1589 -2.2641 -1.4145 -1.1744 0.7124 1.488 0.485 1.9963 -0.3123 -0.0032 -1.2781 0.3659 -0.8875 1.1128 -1.5657 0.0784 -0.7516 0.2009 -0.3973 -2.0631 -0.1583 -2.4223 -1.4699 2.328 3.7159 -0.9132 0.276 -1.8146 1.1223 1.3099 2.0372 -2.3191 0.6103 -2.8324 0.5781 -3.4443 -1.7497 1.4422 4.1186 4.3591 3.697 0.5401 -1.8162 -0.82 -1.0723 1.4646 0.504 0.4888 -0.3593 1.3799 0.5288 -0.495 -0.347 1.3922 -0.2715 -0.5146 -0.3383 0.0419 -0.4443 0.1124 -0.1307 0.298 -0.1414 0.2268 1.4958 -1.0467 2.0557 -0.4582 -0.2615 -1.0216 2.0759 0.2223 -0.6328 0.3532 -0.0766 -2.4083 -0.779 0.7369 -0.6748 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036499F500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.9148 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18201145629170052619 10498660 4 18263635186849460172 10595046 47 18334010606033906634 10615611 76 17749973088791113284 10670039 82 18409455774106929132 11405975 8 18265331703759259946 12107183 9 17686045103329473434 12173636 292 18267293249561379047 12236239 1 17168135754418140602 12390115 104 18130234735813521353 12596602 18 17240481437634643850 12788726 201 18334566941626695579 12916748 109 18412543236890180162 14251764 75 17837778820286101897 14341114 176 18410856555387280250 15961568 22 18192139611269208008 17844677 252 18410297995533922646 19784866 140 16845584110442621586 200 152 14562801149512590315 20510252 161 18341323410678170411 20645477 70 16916789535735095390 21033648 29 17346020221637354410 21033650 10 18193020174243130796 21796203 349 17612908149956946643 21857420 4 15616045594564352798 221357 26 17988918976865524384 2297311 6 18341898532199773167 23402539 116 18187354471781395502 23557571 272 18343304772863599399 23559900 14 18339350976653596105 283562 15 18409724033521978195 34797466 226 18129391539275268972 350125 39 18413108381108062353 4214541 1 18340200804367730426 46194498 28 17774727571257362716 474 4 16878230865623671140 497634 4 18186236225442386854 5104073 3 18270955739963055018 5281201 14 17989207027874832956 7808743 9 18337389314507617080 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 423.4 12.42 2.76 1.14 12.54 2.29 0.04 0.18 -1.97 -4.07 0.07 0.99 0.31 -0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 901.737 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 231.6 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 63 61 14 62 55 73 46 66 36 16 67 32 5 60 50 71 80 68 48 34 64 59 72 52 81 44 7 75 18 31 78 28 23 9 82 22 65 43 77 84 19 38 69 83 42 35 40 58 39 76 51 33 25 87 29 47 45 49 24 27 21 86 8 53 57 15 30 2 56 85 79 4 11 70 17 41 13 3 74 37 20 26 54 6 10 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.23 10 0.08 11 0.28 12 -0.15 13 -0.15 14 0.09 15 0.08 16 0.63 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 0.66 22 0.06 25 0.15 26 0.15 29 0.15 3 -0.23 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.4 4 -0.57 5 -0.57 6 -0.14 7 0.14 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 6 14 15 17 18 19 20 rings 6 6 8 9 10 12 13 rings 22 0 0 0 0 0 0 0 1 1