4065 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 8 8 7 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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 5 11 11 4 8 20 5 6 7 18 19 21 22 23 24 25 26 9 27 28 10 29 30 31 32 33 12 13 14 15 34 16 35 17 36 17 37 38 1 1 2 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 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 0.4253 1.4586 -3.2674 -1.9968 -0.8527 -1.9421 -1.9436 -4.3897 -5.7079 -6.9006 1.4992 2.767 3.9652 2.7077 5.1563 3.8986 5.123 -0.9307 -0.9278 -3.3177 -0.9317 -2.18 -2.5983 -2.1873 -2.6023 -0.934 -4.4045 -4.4102 -5.7637 -5.7689 -6.8973 -6.8936 -7.8345 4.0093 1.7781 6.1097 3.8735 6.0503 0.247 2.3042 0.5786 -0.1578 0.8722 -1.0503 -1.0345 -0.3429 0.4267 -0.5159 1.0836 0.3109 0.9953 -1.0676 0.2693 -1.7936 -1.1251 1.5132 1.5126 1.1662 -1.455 -0.4904 -1.9253 -0.4595 -1.9082 -1.4377 -1.0126 -0.9495 1.1104 1.039 -1.1931 -1.1195 0.0546 2.0802 -1.6278 0.7895 -2.8795 -1.6905 0.0026 0.0047 -0.0173 0.0027 0.0035 -1.2448 1.2625 0.0026 -0.0257 0.0161 0.0034 0.0008 0 -0.0007 -0.0027 -0.0033 -0.0044 0.8921 -0.8857 -0.8494 -1.3808 -2.1571 -1.1915 2.1637 1.2183 1.408 -0.8621 0.9126 0.8302 -0.9338 -0.8441 0.9294 -0.0055 0.0011 0 -0.0035 -0.0045 -0.0065 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000FE100000004 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 34.9992 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12107183 9 17551522037208316155 12236239 1 17989488524173477251 12592029 89 18130793330638553367 12815109 37 18342174466510143538 12916748 109 14995998835425277228 13533116 47 14333140628079654420 14115302 16 17604160293099613110 14251764 18 18273218608344836921 14252887 29 18060146405939989182 14386348 63 18113622287390456202 14573314 32 17749384828768781655 15242433 33 18413670227428689054 17834072 33 18342737437832912879 17834072 8 18186798080880682663 17834076 25 15985105210663873839 19141452 34 18411698820276007559 200 152 18202562873634919657 20279233 1 18187090554894235042 20645477 70 18411982417114320390 21267235 1 18341336600464766006 21279426 13 18117272550156993845 21285901 2 17895194346603389774 221357 26 18334008380982469053 2215653 11 18333448742501333487 22224240 67 17346588682756827278 22854114 59 10519984868089840146 23402539 116 17561078103899410621 23536379 177 18343584028017308401 23557571 272 16805318869193446700 23559900 14 18336543936110368433 26918003 58 18333169475127120802 2871803 45 18187647964608895770 300161 21 17917704729984570508 3004659 81 18113338583689650634 33824 294 18408602535819509426 3545911 37 18410856576819665252 4214541 1 18410855417321361861 42788 4 18410292510691776621 465052 167 18342744022049738255 59755656 215 17822004282076125879 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 333.13 14.34 1.56 0.79 13.52 0.18 -0.01 -2.65 0.02 -1.51 0 0.37 -0.21 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 670.573 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 196.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 4 68 48 53 41 11 61 64 33 58 50 42 9 56 27 45 60 69 39 57 15 63 47 51 46 18 59 30 14 65 62 13 40 67 8 29 16 49 32 52 35 12 25 6 36 21 3 55 66 44 17 20 2 26 5 24 1 38 22 54 43 31 37 34 70 23 10 19 28 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.43 11 0.63 12 0.09 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 2 -0.57 20 0.36 3 -0.9 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 0.27 5 0.28 8 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 10 hydrophobe 1 2 acceptor 1 3 cation 1 3 donor 3 4 6 7 hydrophobe 6 12 13 14 15 16 17 rings 17 0 0 0 0 0 0 0 1 1