16229 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 8 8 8 7 7 7 7 7 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 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 14 14 14 16 16 16 17 17 17 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 15 18 20 54 9 11 12 10 16 17 13 18 21 12 13 15 18 23 10 29 30 31 32 13 15 14 19 33 34 20 35 36 22 37 38 24 25 39 40 41 42 43 44 45 46 47 48 49 26 50 27 51 28 52 28 53 55 2 2 1 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 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 -2.2939 1.2351 -4.2062 -0.3017 -3.5112 1.6672 1.826 -0.5422 -1.504 -2.3227 -0.1646 0.9235 1.1458 1.1526 -1.1208 -4.2741 -4.3519 0.8264 2.5807 -3.4227 3.0702 -5.5951 -1.4243 3.5007 2.9108 4.809 4.2191 5.1682 -2.0328 -1.2176 -1.6578 -2.5847 0.9092 0.4747 -5.1436 -4.6609 -3.8361 -4.641 -2.5546 -3.083 3.2574 3.3347 3.6924 -5.3565 -6.0719 -6.3464 -2.4452 -1.4388 -1.0126 3.2293 2.1779 5.5481 4.4991 -4.4779 6.1871 2.4482 5.1529 -3.8165 0.2162 -1.6771 2.8989 0.4917 3.8224 -0.444 -0.9983 1.5354 -0.3705 1.6769 -1.8083 2.5947 -2.2641 -0.751 4.0395 -2.2623 -3.2604 2.9995 -1.4461 4.9846 -2.2116 -2.7108 -2.6277 -3.127 -3.0855 0.2945 -1.245 -1.6817 -0.1939 -2.0485 -2.4156 -2.8267 -1.4943 -0.3947 0.1259 -2.8192 -4.0793 2.33 4.0188 2.703 -2.4029 -0.8153 -1.6111 4.7508 5.3856 5.7522 -1.8546 -2.7441 -2.5947 -3.4828 -3.0878 -3.4092 0.6169 -0.8804 -2.5333 0.5965 0.3885 -0.4971 -0.0096 -0.1337 1.0497 -0.1126 0.2724 0.4108 -0.0949 0.6649 0.2846 -0.7148 1.1498 -0.5316 0.3958 -1.4856 -0.8793 1.6784 -0.1638 1.4226 -0.8665 1.1762 -1.1127 -0.0913 1.6548 1.7406 -0.6456 -0.813 1.7081 0.0523 -0.3579 -1.3961 2.0453 0.5572 -1.9789 -0.8432 -1.7245 -1.1714 -0.0292 2.1558 2.4375 0.8999 0.146 -1.1824 0.4992 2.4115 -1.6671 1.9713 -2.0999 -3.1173 -0.2832 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00003F6500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.5788 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.786 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17612846237548862762 10411042 1 18335711498418180971 10622 236 17843667001880248799 10906281 52 16819699127864857672 1100329 8 18118129073868203913 11014199 57 18410012100355285050 11069576 57 17697576038268622543 11265709 11 18336831900661370058 11488393 25 18117822511749542790 12173636 292 17038380991781774100 12553582 1 18336825303803165155 12788726 201 18117008684425514146 13140716 1 18264211305388817784 13540713 5 17986115326175515067 13690498 29 18196103149002992022 13757389 114 17761507889258019060 138480 1 18336552706348898425 14674994 50 17986376816457679973 14790565 3 16968019940049416184 14844126 61 18120646929493931450 15042514 8 18048042865328311841 15420108 30 17839782246087561961 15775530 1 18054757669097299376 15842332 3 17914622889603796587 16087824 20 17903079933215755873 17539 30 18194953050558897687 1813 80 18340774758054283586 19319366 153 16975878707793022255 20028762 73 17910672399726781580 20101258 96 18191321389538046498 24771293 8 18270954774075045298 513202 73 17979930314622158707 6700243 42 17769968713091576262 7471813 234 18335700529483195806 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 533.71 9.55 7.57 1.41 2.87 9.23 -0.34 -14.72 1.26 -2.98 -3.58 -0.9 -1.67 -1.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1128.071 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 46 24 5 47 6 14 2 43 41 38 37 44 40 17 28 25 45 42 11 8 23 27 26 22 39 19 10 30 13 33 16 32 21 31 12 35 36 15 9 29 20 3 34 7 18 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 -0.57 10 0.27 11 -0.24 12 0.01 13 0.29 14 0.32 15 0.71 16 0.27 17 0.27 18 0.69 19 -0.14 2 -0.57 20 0.28 21 0.3 23 0.3 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.68 4 0.05 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.15 54 0.4 55 0.15 6 -0.42 7 -0.57 8 -0.42 9 0.26 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 cation 3 4 7 12 cation 5 4 7 11 12 13 rings 6 19 24 25 26 27 28 rings 6 6 8 11 13 15 18 rings 28 0 0 0 0 0 0 0 1 1