52762765 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 57 58 59 60 16 8 8 8 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 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 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 9 10 11 11 11 12 12 12 12 14 14 14 15 15 17 17 18 18 18 19 19 20 21 21 22 23 23 24 24 25 26 26 27 27 28 28 29 30 30 31 32 32 32 25 30 13 16 20 7 8 18 10 16 43 10 17 15 33 34 11 13 35 36 19 16 37 38 13 14 39 40 20 41 42 23 24 21 44 45 46 47 22 48 25 22 49 50 26 51 27 52 28 29 53 29 54 31 55 56 31 32 57 58 59 60 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 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 51 52 53 54 55 56 57 58 59 60 -5.0465 0.7082 2.8469 -3.4594 2.8244 2.3232 2.2721 2.0929 1.6616 2.0266 2.9247 -0.8931 0.5152 -1.4263 1.1942 2.6875 1.9721 4.1242 1.4811 -2.832 1.4265 1.1811 1.6673 -0.1127 -3.4656 0.8334 -0.9467 -2.9524 -0.4737 -5.0481 -3.8691 -6.2376 1.5014 2.789 1.3288 1.8655 3.2457 3.743 -0.8931 -1.5331 -1.4424 -0.7592 2.4485 2.166 4.7418 4.0363 4.6734 1.2442 1.1931 0.749 2.6836 -0.4951 1.2017 -1.9674 -1.9683 -1.1238 -3.6682 -6.0915 -7.1238 -6.4405 0.0036 4.1833 1.8377 2.4193 -1.9578 0.482 -1.9613 -2.5385 3.0757 -0.7676 2.7912 3.3028 3.5714 1.9738 -1.5132 1.6582 -3.1818 -1.3668 -0.7945 1.6559 -3.2089 -2.0151 -0.7231 -1.3522 0.3726 0.228 -0.4012 -0.6188 0.3889 -1.4862 -1.6956 -2.3621 -3.4106 -2.9284 2.1876 3.856 3.6794 2.5039 3.3222 4.1325 1.9973 1.1612 0.4548 -4.1226 -2.0419 -0.4218 -1.1806 0.1128 -4.1591 -2.0363 -0.8381 -1.9623 0.8435 -0.2831 -0.5866 1.1283 -2.5774 -3.2743 -1.8531 -2.6637 0.1588 -1.4729 -2.549 0.7679 0.6838 -0.7025 -0.6169 1.7903 0.4445 -1.2955 -0.3599 0.0735 -0.4221 -0.4555 2.4242 -1.3449 -1.2218 0.9246 -2.579 0.0376 -2.5053 -3.184 3.4718 1.9644 -0.3858 4.0598 2.5524 -1.1929 3.6001 -0.6854 -1.3666 -0.6136 1.4834 2.5448 0.9911 1.1862 -0.9156 0.31 1.1694 -0.2496 -1.5515 -0.1479 0.3054 -0.7132 1.5273 1.4697 -0.0054 -3.1258 -2.9765 -4.1802 3.8392 1.1504 4.8753 2.2044 -1.6427 4.0585 -1.9617 -1.2019 -1.0072 0.4195 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0325188D00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.6925 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11421498 54 16701201766156528453 12156800 1 16692138715395321872 12539773 59 16812359935299041137 13773456 73 8430322372738268847 14114206 34 17316791796577567661 15721738 202 17986975101091552603 19026451 147 18335692875687768503 20567600 347 18115864285777749777 20600515 1 17760047793440222457 20764821 26 17751670773240596000 238 59 18193013705373770212 35225 105 16522422481377146732 4409770 3 17393080574027850836 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 634.82 8.09 4.72 3.92 14.71 2.34 -3.56 -4.28 1.76 -1.84 3.01 -3.24 -0.76 -1.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1325.776 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 359.8 Conformer RMSD 7 2011.04.04 1.6 Diverse Conformer ID List 6 2012.02.08 3 41 77 13 38 21 92 15 100 18 26 5 73 40 59 27 83 17 14 8 58 68 62 67 39 65 102 72 95 4 10 54 1 63 60 61 6 23 22 93 52 7 28 24 78 19 96 29 33 82 45 12 94 53 34 47 16 87 51 98 36 32 49 79 107 20 35 42 11 101 9 90 64 37 88 44 25 105 57 81 70 2 108 43 48 80 85 104 30 55 86 71 66 76 106 31 97 99 91 50 103 74 46 75 56 89 84 69 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.08 10 0.12 11 0.06 12 0.06 13 0.45 14 0.06 15 -0.14 16 0.57 17 -0.15 18 0.37 19 -0.15 2 -0.57 20 0.59 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.05 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.14 31 -0.15 32 0.18 4 -0.57 43 0.37 44 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.55 7 0.1 8 0.51 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 5 1 25 28 30 31 rings 6 15 23 24 26 27 29 rings 6 7 10 17 19 21 22 rings 32 0 0 0 0 0 0 0 1 87