54691675 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 16 16 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 15 16 16 18 18 18 22 22 23 12 14 14 18 21 22 15 29 17 19 11 17 24 19 21 28 21 23 20 12 13 15 14 20 16 17 25 19 26 27 23 30 31 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 3 2 1 1 2 1 2 1 1 1 1 1 2 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 -0.8884 0.6654 2.9133 -2.5985 -4.2106 2.8754 -2.7219 2.6369 3.3418 -0.7856 -1.9354 -1.9231 -1.0972 -0.4632 -2.6866 -3.45 -3.5002 2.1679 2.6082 -0.9251 2.9803 3.4094 3.5871 -2.7184 -4.0583 2.9659 1.9913 2.3857 -3.1748 3.5421 3.8979 -0.7771 -3.1818 2.5938 1.6895 1.8255 -1.8428 0.1583 -0.05 1.0873 -2.9116 -0.4283 0.1055 -1.5643 -1.8651 1.2432 1.8158 1.2751 -2.2956 -1.383 -2.3085 1.0733 3.3483 2.3924 -0.2478 2.6887 -3.0227 -1.7595 0.1867 2.4683 4.4184 2.5963 2.0204 1.0698 0.8573 2.6474 -1.8354 -0.645 -1.2653 0.8544 -1.1992 -2.6145 -0.2841 0.9881 -0.4216 0.7647 1.3517 0.406 -0.9958 1.587 0.4624 -1.6329 0.0645 -0.6008 -1.579 -2.1956 0.6172 1.768 2.5232 1.8108 2.7361 -0.6713 -2.5948 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342875B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 37.2731 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.742 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17534663440510947186 10305334 12 15805864178166924277 10764073 3 13536062996702821215 11640471 11 18339912788292913010 12156800 1 12239447524516025080 12173636 292 17970907997345344486 12539773 59 17765174030017568013 12633257 1 14634865370558442924 12788726 201 18125426760143533671 128993 33 18261970638246161136 13134695 92 17756422669090498330 13583140 156 17969505909899063171 13965767 371 16906076778527344450 14123250 116 18199199540580230968 14251751 93 18126020488195841500 14468879 13 17748821943040072009 151778 21 18114762468000624616 15295992 7 17386000607458924456 18981168 100 17894638084082736010 19930381 70 18260259746672198029 20567600 299 17906433451299508484 21315764 21 18188483554264591217 21475661 188 17459456754808171797 21860390 5 17975689498257002446 21864079 5 18115024250836853420 22749437 52 18264200486545566368 22907989 373 17845376703357224095 238 59 18412262809352928120 469060 322 17682690862646190345 474 4 18334569105778411987 5048184 11 18262240048623255772 59444896 2 17547045230446884419 9981440 41 18047173426909568608 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 447.35 7.09 4.18 2.24 2.07 0.68 0.24 -7.48 1.61 1.99 0.43 -1.33 0.38 -1.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 930.663 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 254.5 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 126 117 158 46 95 108 17 102 94 24 122 98 5 93 80 12 133 37 45 3 71 74 149 42 31 72 114 18 16 64 92 84 36 76 52 97 30 153 58 6 77 89 152 2 40 157 134 150 13 59 19 4 50 49 130 21 107 140 131 32 7 61 111 124 115 155 66 125 128 29 78 154 70 75 127 8 105 86 132 68 20 33 11 85 79 44 55 145 27 47 35 147 14 96 51 119 41 138 137 136 23 65 118 144 101 54 43 100 10 34 39 25 62 141 113 151 69 99 104 146 112 67 109 142 83 87 60 9 135 123 15 56 90 81 28 73 120 91 26 121 148 116 156 129 38 110 139 48 22 88 103 106 63 143 57 82 53 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.08 10 -0.56 11 0.06 12 -0.01 13 0.02 14 0.1 15 0.12 16 -0.14 17 0.62 18 0.29 19 0.57 2 -0.29 20 0.54 21 0.44 22 -0.11 23 0.08 24 0.37 25 0.15 28 0.37 29 0.45 3 -0.08 30 0.15 31 0.15 4 -0.53 5 -0.57 6 -0.57 7 -0.49 8 -0.49 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 10 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 11 12 13 14 rings 5 3 9 21 22 23 rings 6 7 11 12 15 16 17 rings 23 0 0 0 0 0 0 0 1 45