4854103 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 17 8 8 8 8 8 8 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 2 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 11 11 12 12 12 13 14 15 15 16 17 17 18 18 19 19 20 21 22 23 24 24 26 26 27 27 28 28 28 29 29 29 30 30 31 31 32 33 33 33 34 34 34 21 11 28 14 29 24 25 13 23 25 10 23 38 10 13 15 17 14 16 16 19 25 18 20 21 35 36 22 37 26 27 20 39 40 22 41 24 42 43 30 44 31 45 33 46 47 34 48 49 32 50 32 51 52 53 54 55 56 57 58 1 1 1 1 1 1 1 2 2 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 2 1 2 1 1 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 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 -6.0409 5.8639 7.8663 1.6685 -3.8658 0.1304 2.151 -1.854 -4.1918 -2.8577 5.5549 3.921 -4.6112 6.56 -5.1866 4.2209 -2.498 -5.8393 4.8969 6.231 -4.8268 -3.4825 -0.4707 0.2865 2.5011 -6.6738 -6.1816 5.3024 8.7332 -7.8505 -7.3582 -8.1927 6.2513 9.8428 -6.2171 3.4477 -1.4836 -2.1671 4.6529 6.9826 -3.189 0.076 -0.0469 -6.4295 -5.5486 5.137 4.3412 9.1606 8.2082 -8.481 -7.6238 -9.1039 6.4348 7.2221 5.8455 10.5339 10.4042 9.4304 4.242 1.3009 -0.2732 -0.7675 -1.4946 1.3366 -3.0185 0.0772 0.7245 1.049 0.1423 -1.429 -0.7082 -0.6483 1.6767 -0.2524 2.3956 -1.1876 -2.228 -1.8334 3.0233 3.3827 0.2689 -1.0412 -1.8497 -0.2994 -2.5369 2.5037 -0.6788 -0.7605 -2.9979 -2.1098 3.6507 0.3405 1.4563 0.3588 2.7595 -0.8891 -3.1541 -2.4931 4.4286 -1.583 -1.6274 0.7099 -3.2497 2.425 2.6891 -1.6587 -0.731 -0.079 -4.049 -2.4707 3.7503 3.4689 4.5934 0.0556 0.436 1.3297 0.5416 -1.3951 -0.2836 0.1445 1.1615 0.1973 0.1668 0.3602 0.498 0.4035 -0.749 0.0073 0.5586 -0.1917 0.5423 -0.6484 0.35 -0.0558 0.5669 0.4663 0.4888 0.3925 0.266 0.2463 0.1139 -0.7342 0.0325 -0.8734 0.7737 -1.3246 -0.5578 -1.2364 -1.1486 0.9201 0.8043 -1.105 0.2761 0.3972 1.0788 0.8895 0.3501 1.1753 -0.6175 -1.0304 0.5544 0.2083 -1.3649 0.534 1.7359 -1.8888 -0.4914 -1.7045 -2.2235 -0.6757 -0.7711 1.7185 -0.0151 1.1455 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004A115700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 129.523 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.678 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18196372511771182863 10162869 55 18334008424348724054 10411042 1 18341048645094536155 10595046 47 18409452474711760531 11101153 10 18409172142724384629 11315181 36 18334013874619901083 11476731 50 17845359102808800351 11724838 91 18409448086215624126 12082328 90 18272366430118040798 13631057 29 18342737404069462131 13673619 4 17632292402588718339 13782708 43 17774996904213561747 14400156 96 17604433020452009964 1454969 45 18412265055768789959 15461852 350 18342179947289573974 1577012 14 18335703776462348594 16989713 51 17703215300621740871 16992752 21 18341895208411940487 17686467 74 18412538842664006449 19427546 20 18338798919454798597 21130935 74 18269272370882337650 23522609 53 18057071097233899113 23559900 14 18336542841690124065 23729398 52 18050854613937613137 24771293 8 18261117344614849028 249057 25 18114474404501566172 335507 130 18409176493320059569 395649 100 18408601453434957739 4073 2 18263933150306029291 437795 163 18192714660087330647 4625314 4 18340207384574002757 5381727 24 18272646832651126754 5969126 39 18343014494200860119 68570916 9 18410295766029041281 70634741 139 18409726245561764221 9555976 147 18058741190766363193 99344 41 18337111172920835026 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 661.38 30.43 4.32 1.03 27.44 3.65 -0.19 -5.85 -3.5 -5.69 -0.08 0.08 0.14 -4.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1411.51 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 366.6 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 35 32 23 20 22 17 2 24 34 31 29 15 7 6 11 25 10 5 37 13 9 4 28 12 3 33 18 26 14 27 21 30 19 36 8 16 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 44 1 -0.18 10 0.12 11 0.08 12 0.09 13 0.4 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 0.09 19 -0.15 2 -0.36 20 -0.15 21 0.18 22 -0.15 23 0.57 24 0.34 25 0.63 26 -0.15 27 -0.15 28 0.28 29 0.28 3 -0.36 30 -0.15 31 -0.15 32 -0.15 35 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.43 40 0.15 41 0.15 44 0.15 45 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 6 -0.57 7 -0.57 8 -0.55 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 6 11 12 14 16 19 20 rings 6 18 26 27 30 31 32 rings 6 9 10 15 17 21 22 rings 34 0 0 0 0 0 0 0 1 4