1512045 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 16 8 8 8 7 7 7 7 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 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 13 13 13 14 14 14 16 16 16 17 17 17 19 19 20 20 20 21 21 22 22 23 24 24 26 26 26 27 27 27 18 15 23 26 25 27 9 12 13 10 14 18 10 12 34 15 18 41 11 28 29 11 15 30 31 16 32 33 17 35 36 20 37 38 19 39 40 21 22 42 43 44 23 45 24 46 25 25 47 48 49 50 51 52 53 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 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 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 -0.2558 -4.8181 4.5357 6.5392 -4.0292 -0.9656 -1.6293 -2.6349 -4.344 -1.9419 -3.2408 -2.6442 -4.9776 0.4178 -3.6556 -4.6392 1.2042 -1.2973 2.6297 -5.6276 2.9254 3.6185 4.2432 4.9363 5.2486 3.4506 6.9518 -4.5496 -5.2601 -2.5845 -2.3157 -4.9821 -5.9905 -0.6575 0.9305 0.4315 -4.6416 -3.6508 1.203 0.7025 -2.8871 -5.3695 -6.6458 -5.6191 2.1003 3.3845 5.7145 2.7121 3.0005 3.8643 7.9996 6.3543 6.8665 4.3189 2.7198 -2.5098 -0.6112 -1.3916 1.6421 -0.7207 3.2969 -0.0686 0.6381 0.9688 -1.7422 -2.4098 1.1869 2.3914 -3.756 1.0192 3.009 0.5796 -4.832 -0.7738 1.5375 -1.1799 1.1315 -0.2273 -3.4182 -0.7984 -0.1444 0.2861 -2.0579 -2.5875 -2.5056 -2.1189 -1.0013 1.9215 0.2783 -3.6734 -4.1148 1.9566 0.2955 4.2807 -5.7887 -4.5707 -4.9692 -1.4653 2.5978 1.8791 -3.3271 -3.3202 -4.4301 -1.1109 -1.5795 0.1383 -0.4629 0.3721 0.2323 -0.0959 -0.3044 -0.3112 -0.1592 -0.0396 0.2633 -0.1354 0.078 0.0412 0.1318 -0.5425 0.1518 -0.5037 0.7553 -0.2694 0.5273 -0.0811 0.4851 0.3649 0.2753 0.1551 0.1102 0.4101 -1.4483 1.3397 -0.2242 1.0912 -0.5706 1.2254 -0.173 -0.1418 -1.1745 -1.1557 -1.5972 -0.1997 1.3264 1.411 -0.0011 -0.5462 -0.3867 1.005 0.6169 0.3965 0.0274 -0.3938 1.4039 0.3475 -1.4468 -1.9291 -2.0082 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0017126D0000005D Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.1205 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.941 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 17412716752326083592 10411042 1 18194682790554238567 10616163 171 18411697660581875502 11186622 123 18261949657336669490 11315621 246 18337397045880864332 11552529 35 18273493477060843169 117089 54 17976265952248096163 11796584 16 18271529689411642428 11963148 33 18262512594975329762 12107183 9 17762054342046527104 13540713 5 18193575578145611581 13631057 29 18411419531669447242 13782708 43 17989207075067102774 13989917 61 17616533295364723195 14341114 176 18266744567579258320 14866123 147 18411982447738033427 15042514 8 18410856560473739609 15250474 111 18189605069315435810 15320467 1 17905886976830377482 15361156 5 18114196206780041556 16120349 21 18341906216576728611 17492 89 18338795727238725043 18608769 82 18411699868759535704 21267235 1 18408610279302392881 22122407 14 15913324685019576681 23559900 14 18341041939717404376 24893989 43 16762834044576240575 335352 9 18409445874460571341 4073 2 18410855456324045664 4214541 1 18411698747114052224 463206 1 18047469212407046771 5104073 3 18343293756705301416 5309563 4 18338796852758267423 56633871 153 18411427228615033731 6431902 208 18337387257439925619 70251023 43 18120089744150752161 7970288 3 18194679500319698151 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 521.96 15.42 5.61 0.79 11.1 1.16 0.1 14.11 1.66 -8.61 0.47 0.62 0.05 -0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1081.751 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 93 81 48 67 82 58 11 51 94 73 80 41 104 13 47 90 64 98 62 20 84 49 35 71 17 45 44 60 86 63 96 97 3 43 34 38 40 102 5 16 59 32 10 28 76 30 89 95 8 57 7 72 37 66 12 75 9 105 18 39 2 101 31 100 6 33 27 70 83 25 77 53 22 69 99 61 54 92 21 42 24 106 26 15 50 78 74 88 23 52 36 79 91 55 85 4 65 68 56 1 29 87 46 14 103 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.38 10 0.21 11 -0.12 12 0.64 13 0.27 14 0.3 15 0.62 17 0.14 18 0.5 19 -0.14 2 -0.57 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.08 26 0.28 27 0.28 3 -0.36 34 0.4 4 -0.36 41 0.37 45 0.15 46 0.15 47 0.15 5 -0.81 6 -0.47 7 -0.87 8 -0.49 9 0.41 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 donor 6 19 21 22 23 24 25 rings 6 5 7 9 10 11 12 rings 6 6 8 10 11 15 18 rings 27 0 0 0 0 0 0 0 1 5