15051719 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 61 62 8 8 8 8 8 8 8 8 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 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 6 7 7 8 8 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 18 19 19 20 21 22 22 23 24 24 25 25 25 26 27 27 28 29 30 30 30 32 33 33 33 34 34 34 35 35 35 12 16 16 26 22 31 21 23 32 26 29 34 29 35 31 32 14 15 21 17 20 31 52 53 15 16 36 17 37 18 38 39 19 22 40 20 23 24 25 41 42 28 27 43 44 45 46 30 28 29 47 48 49 50 51 33 54 55 56 57 58 59 60 61 62 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 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 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 11 15 16 36 3 1 15 11 14 17 37 3 1 16 1 2 14 18 3 1 18 16 19 22 40 3 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 61 62 -2.0081 -3.5248 -1.4882 -1.5696 1.2496 -4.4681 4.7478 4.9535 -2.0847 2.4905 -0.9259 -0.7719 -1.7063 -2.1712 -1.5354 -2.2152 -0.9118 -1.1729 0.227 0.3823 -0.8072 -1.5365 1.3594 1.6682 0.3939 -4.5568 2.7877 2.6338 4.1535 -5.8553 -1.786 1.8824 1.7054 6.0625 4.3985 -2.9661 -1.9256 -1.5763 0.0405 -1.1742 -0.8293 -2.5356 1.7907 0.7295 1.2157 0.122 3.5118 4.1134 -6.6831 -5.9625 -5.8929 -1.4544 -1.8964 2.1608 2.1997 0.6413 6.7491 6.0653 6.4053 3.5216 5.1543 4.1478 0.3764 0.1635 2.6483 -4.5987 0.8518 -1.0129 1.5625 -0.7392 4.5309 -1.0961 -2.4423 -0.1009 4.6271 -1.7295 -2.3536 -0.2075 -1.4612 0.4269 0.4184 0.1507 -3.6382 1.8769 0.6289 0.0953 -3.6422 -0.3136 0.3145 0.5805 0.258 0.1503 3.9832 -0.1173 0.2159 1.6379 -2.0448 -2.2357 -3.2794 -1.4232 -1.8784 -0.1649 2.2874 1.9303 -0.1145 -4.6707 -3.0733 -3.1949 0.7615 0.0221 -0.2267 -0.2389 1.2426 4.1294 5.62 1.1857 -0.5455 0.2262 1.0037 1.3488 2.6732 -2.1572 -2.7564 -2.2895 -1.4517 0.3065 0.0174 0.4918 2.3642 -1.4437 -1.3529 -0.8354 1.2007 2.7462 -0.1261 -1.923 -1.0652 -0.2237 -1.4171 -0.1456 -2.4548 0.8312 0.2262 -1.1508 0.5617 1.1976 1.0238 -1.7022 1.4678 -0.4436 -0.8993 0.4601 -1.4964 0.1437 0.1447 3.1585 4.6102 -1.8884 -0.9324 0.3087 -1.8159 -3.326 -2.8014 1.7564 1.9274 1.6453 -2.7624 1.6259 1.0234 2.4276 1.0765 -2.5678 -0.4636 1.1593 0.1433 -1.9126 -1.1491 4.8243 5.2201 4.8586 -1.3204 -2.9436 -1.8095 -0.2889 -0.5872 -1.9694 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00E5ABC700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 126.5841 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 51.826 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 14129060348469808222 11421498 54 18260271828462330497 11578080 2 16557055899134572018 12058002 1 17098655334542504717 12166972 35 14117523163794424822 12788726 201 18411419509720155796 133893 2 16974223392520115848 13617811 41 18408597067708826653 14022347 108 18339913930833283241 15219462 58 15576411112075655581 20600515 1 18125417938385722369 20642791 178 17831579773559239338 20691752 17 18271789247207288175 20771845 35 16769853241013773022 21285901 2 17845951657596850549 21421861 104 17977961090160897163 22907989 373 18342170012635164445 23559900 14 17845649377640139164 27425 322 16878793853900002118 283562 15 18340496569207309933 3178227 256 18192735517154921235 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 646.65 8.53 4.55 3.01 4.52 1.36 3.68 1.58 -4.7 -3.53 0.54 2.92 -0.08 -1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1385.165 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 352.7 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 36 55 20 47 42 65 78 70 75 10 74 71 49 5 61 62 45 59 40 69 39 68 56 50 31 2 32 57 72 28 34 24 44 66 77 60 19 26 22 76 43 11 73 14 25 54 3 27 15 46 48 33 63 38 30 18 23 52 17 4 16 58 29 9 64 51 21 6 53 79 41 67 8 37 12 13 35 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.26 10 -0.57 11 -0.36 12 -0.49 13 -0.8 14 -0.05 15 -0.05 16 0.65 17 0.46 18 0.14 19 -0.14 2 -0.43 20 0.1 21 0.57 22 0.28 23 0.08 24 -0.15 25 0.06 26 0.66 27 -0.14 28 -0.15 29 0.7 3 -0.43 30 0.06 31 0.78 32 0.66 33 0.06 34 0.28 35 0.28 36 0.1 37 0.1 4 -0.57 43 0.15 47 0.15 5 -0.23 52 0.37 53 0.37 6 -0.57 7 -0.56 8 -0.56 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 acceptor 1 13 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 1 12 16 18 19 20 rings 6 19 20 23 24 27 28 rings 7 1 11 12 14 15 16 17 rings 35 4 0 4 0 0 0 0 1 2