10236635 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 52 53 54 55 56 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 20 20 20 21 21 21 5 49 7 50 22 56 22 6 7 23 8 24 25 9 26 10 27 28 17 29 30 16 31 32 12 13 33 34 14 35 36 15 37 38 18 39 40 19 41 42 21 43 44 19 45 20 46 47 48 22 51 52 53 54 55 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 5 1 6 7 23 3 1 7 2 5 9 26 3 1 17 9 45 19 15 48 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 51 52 53 54 55 56 0.4185 3.1364 -5.0582 -4.7175 0.7818 0.5137 2.2283 0.7679 2.4032 -0.1218 0.5498 -0.5501 1.7413 -1.2484 2.4491 0.0951 3.6373 -2.4018 3.6573 -3.1546 -0.7619 -4.3652 0.1174 1.122 -0.5258 2.4882 1.8239 0.5532 2.5001 1.5193 -1.1757 0.1031 0.1106 0.9227 -0.151 -1.2983 2.4552 1.4091 -0.5241 -1.6358 2.7788 1.7632 1.1502 -0.1478 4.5623 -3.1105 -2.0138 4.5936 -0.5154 4.0392 -2.4784 -3.4995 -0.5184 -1.826 -0.5927 -5.8528 -1.6756 -2.0619 -0.0251 -0.4224 -1.6683 -3.0489 -1.1579 -3.1606 0.2268 -2.1905 3.675 2.6184 3.2761 2.278 2.0053 -2.3309 0.9213 1.2766 1.7129 0.9947 -1.347 0.104 -0.9341 -3.8003 -3.3341 -1.115 -2.9762 -4.1887 0.1302 0.8484 -2.3742 -1.1563 4.5958 3.9258 1.7076 3.0081 4.1103 3.1609 1.8639 3.2019 2.1315 1.1533 -2.1577 -3.3516 0.7582 1.6596 0.3334 2.1829 -1.9406 -1.7508 0.513 1.9433 -0.3143 -1.5115 -1.466 -0.5899 2.5217 1.634 2.1314 -0.0767 1.1427 0.5195 1.0075 -0.9871 1.6538 -1.7704 -1.1795 -1.3312 -0.3025 -0.014 -0.7783 -3.2769 1.1469 -0.1598 0.0642 1.1425 -4.0573 0.9696 0.6739 1.0392 0.73 -0.056 -1.2121 -1.303 2.7427 1.481 -1.5294 -1.4882 -0.776 -2.1806 -1.7905 -2.033 -0.3006 0.7359 0.6953 0.4332 -1.817 -0.7865 -3.5191 -3.5945 1.6935 -0.9053 -0.5645 -0.2244 2.5787 1.4519 1.8576 1.5698 -3.7873 -3.8601 -5.1321 2.022 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009C32DB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 14.0531 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.734 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10816530 23 17200244943008703816 11112662 9 18200042870472940157 11244481 83 17911537401686934135 12156800 1 16668858673911237278 12788726 201 17266380640464743919 13773456 22 17480063758643605063 15003188 3 16471769629779576381 20397935 3 17323817564278516910 20600515 1 14201397218081175037 21315764 371 17344877863811686109 23558518 356 17040644361710581181 2803657 2 17903038421923485364 445580 8 18343294903382181253 621550 5 16622119152343705071 6287921 2 18058744489680339651 6438718 38 18055354905764159276 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 429.27 6.67 4.79 3.16 7.3 0.05 2.68 2.84 -5.16 -2.1 2.6 0.93 -2.71 -1.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 800.969 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 266.9 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 15 44 59 28 62 48 40 3 18 33 16 20 17 63 19 8 5 42 26 21 55 14 57 58 22 25 6 46 32 41 45 47 35 56 51 38 9 49 4 61 60 34 29 31 36 52 37 39 54 43 7 30 10 53 11 24 27 50 2 23 12 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.68 15 0.14 17 -0.29 19 -0.29 2 -0.68 20 0.06 22 0.66 3 -0.65 4 -0.57 45 0.15 48 0.15 49 0.4 5 0.28 50 0.4 56 0.5 7 0.28 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 22 anion 4 6 8 10 16 hydrophobe 22 2 0 2 1 1 0 0 1 1