50886781 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 35 16 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 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 5 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 15 16 17 17 18 18 20 20 21 22 22 22 23 23 24 24 25 25 25 26 26 27 14 19 20 8 11 12 22 19 21 28 8 9 10 29 30 31 32 33 34 35 36 37 12 14 15 15 16 17 16 38 39 18 40 19 28 21 23 24 25 41 42 26 43 27 44 45 46 47 27 48 49 1 1 1 1 1 1 1 2 1 3 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 17 13 40 18 19 28 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 3.3278 -3.671 3.6147 1.6946 -2.1913 -4.9233 5.2758 3.8284 6.2662 5.4985 2.3624 1.3989 -0.1985 2.0453 0.1185 0.7648 -1.5335 -2.7042 -2.7696 -3.2699 -2.4692 0.9209 -3.6373 -2.0216 1.7653 -3.181 -2.3837 -3.9281 5.467 3.6099 3.1459 6.111 6.1637 7.2973 5.3274 6.5232 4.8188 -0.6182 0.5144 -1.5501 0.5884 0.0392 -4.2594 -1.3977 1.1977 2.6604 2.1094 -3.4538 -2.0379 -2.6832 0.2536 -0.5439 0.2823 0.0162 -3.4555 1.0923 0.6164 0.0154 2.3801 -1.0992 -0.6722 -2.2043 -2.0788 -1.2247 -2.6313 -2.7811 -2.1206 -0.6577 1.6956 1.3676 1.48 3.0217 2.4053 2.6275 4.0295 3.7276 -2.8587 1.2923 0.4011 1.41 -0.2535 -0.8932 0.3684 2.2253 2.7441 3.1679 -0.9048 -3.3952 -3.8653 1.7042 1.3532 3.2648 2.1806 3.5622 2.7553 2.4277 5.0626 4.5248 -1.9013 0.9768 0.3409 2.1383 -1.1223 -0.0047 -0.3008 -0.452 -0.749 -1.0906 0.2983 1.2122 0.2439 -0.6427 1.185 -0.6699 0.2181 0.0283 -0.1557 0.1207 -0.9774 2.1038 0.4009 -1.8236 2.6155 -0.4523 -1.5507 0.0104 0.7613 -1.505 -0.1251 -1.7993 -0.1469 -0.6396 -2.1614 -0.9606 -0.749 1.9183 -1.4035 0.3263 1.0824 2.7415 1.2567 -2.6841 2.6114 1.998 3.6356 -0.2533 -2.2032 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 0308787D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.5789 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.748 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18341622464798002185 10498660 4 18260258647202664623 10670039 82 18335142033642592516 11513181 2 17049923106013645277 12107183 9 17899682476397344322 12156800 1 16624111729379905353 12788726 201 18187354489282940635 13642711 20 17775286088756951396 13965767 371 17170955838528887006 140371 6 16253610687685493086 14114211 80 18055078653716204785 14251757 17 18268438940735323094 14713325 29 18262809569844699138 14955137 171 17760655059335689363 15163728 17 18115327630457958614 151778 21 17760085116864000665 15210252 30 17257931494758807656 15961568 22 18263650726178008398 21033650 10 18188792590705264550 21859007 373 18341324566573265300 21864079 5 18117272558383022453 22182313 1 17845076536946559856 22907989 373 18262778736522109039 23536364 44 17988655064579980920 238 59 17695583487038492389 3493558 16 18335711529136898028 350125 39 18270403913848199363 5252454 2 18339356345357545697 5283173 99 18410862027898444742 57527585 21 18269820021607525469 59554788 170 18126841840118580147 6287921 2 18340492286919005705 7399639 24 17984684864929739971 7808743 9 18335419024035226689 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 564.32 10.64 5.16 1.86 10.86 1.01 0.65 3.25 -3.21 -5.07 -1.28 0.84 1.27 1.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1175.848 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 327.7 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 34 75 86 63 40 131 115 103 124 118 98 83 62 18 130 104 28 50 128 79 95 114 36 100 19 52 109 64 110 54 68 56 46 76 94 116 108 72 58 101 60 70 125 91 96 14 43 41 2 10 113 71 120 49 102 74 80 106 37 25 44 26 99 67 121 129 77 35 87 126 66 112 23 105 24 57 29 107 32 51 21 89 117 47 39 16 81 9 42 84 30 73 122 48 7 123 5 15 17 111 92 31 78 69 11 33 3 65 13 4 119 85 82 93 59 38 27 53 61 88 55 20 12 127 8 90 45 97 22 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.11 11 0.08 12 0.08 13 0.03 14 0.11 15 -0.15 16 -0.15 17 -0.18 18 0.11 19 0.33 2 -0.08 20 0.04 21 0.23 22 0.28 23 -0.15 24 -0.15 26 -0.15 27 -0.15 28 0.49 3 -0.36 38 0.15 39 0.15 4 -0.36 40 0.15 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.57 6 -0.56 8 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 7 9 10 hydrophobe 5 2 5 19 20 21 rings 6 11 12 13 14 15 16 rings 6 20 21 23 24 26 27 rings 28 0 0 0 1 1 0 0 1 1