57209727 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 8 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 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 3 5 7 16 4 8 6 17 18 10 19 20 9 21 22 11 23 13 15 14 24 25 12 26 12 27 28 29 30 31 32 33 34 35 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 3 5 7 16 3 1 3 2 4 8 13 15 3 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 -1.0742 0.836 -0.2324 -1.5594 1.9646 -2.4275 1.3082 -0.0516 -3.7689 3.3619 2.6036 3.6407 1.2334 -4.6535 -1.181 0.4176 -2.1135 -1.3661 1.8043 1.9227 -1.9029 -2.605 0.5609 -3.6019 -4.2921 4.1709 2.901 4.6629 2.0923 1.0958 1.5147 -4.173 -5.6062 -4.8673 -2.1543 3.6483 -0.8253 0.228 -0.2768 -0.4428 -0.9101 -1.1053 1.5063 -1.3797 -0.7307 -1.2185 -1.0871 2.079 -1.9711 2.4857 -1.7804 0.4976 -1.0241 -1.019 0.6062 -1.7617 -0.1826 -1.2548 -2.1318 -0.5374 -0.6279 -1.4374 -1.2778 1.4158 2.3874 2.9653 -2.8354 -2.3016 -1.2315 2.1265 -0.3395 0.3855 0.3956 0.938 1.378 -0.1535 -1.0214 -0.0115 0.4103 0.9043 -1.3448 -0.3559 -0.5463 -0.6755 0.0365 0.7337 1.4765 1.7204 2.3001 1.6948 -0.6039 -0.9553 -1.797 1.1901 0.8778 1.6216 -2.3646 -0.6638 -0.5216 -1.5887 0.0342 -1.1452 -0.25 -1.4537 0.3909 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0368F37F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 22.9817 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 17616255118800686333 10989021 7 18411423946405353457 116883 192 18412545379952539653 12138202 97 17979073782362783356 12553582 1 18335433360900175491 12707595 3 18189058749586134715 13083527 12 18337661027218530896 14004458 79 18336835169384488581 15309172 13 10735881655658275003 15501101 241 17632296799875788170 15848700 24 18412257363445302871 15906896 17 17754473265239442609 16945 1 18192995915592947368 17357779 13 18200296763333037349 18380122 1 18059565872042350370 20097449 115 18409449215190337585 20339313 130 18339086011641928251 20361792 2 18410862087679755803 20645477 70 18193833971793733903 20671657 53 18409728504181935299 20711985 327 18412546548041167339 20711985 344 18263650567300965939 20871998 22 18342177773629907611 21296965 67 18410570704065494891 21524375 3 17178566567722227664 22112679 90 18268175130795947281 22620623 9 18126302855913742253 23402539 116 18408601431532872766 23419403 2 17898819544046692044 23557571 272 18270403772404045336 23559900 14 17694221068142778230 23598291 2 18271820072356480683 2748010 2 18337659901921365921 276578 36 9655586205148090755 3060560 45 17910962662122119029 6442390 28 17407133058021690209 7364860 26 18054227906250736945 81228 2 18265063439774449625 81539 233 17755865564487151852 88987 49 18047755901726294316 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 302.82 6.43 2.94 1.15 4.73 3.63 -0.03 -5.97 0.52 1.53 0.74 -0.61 -0.35 -0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 600.999 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 178.1 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 11 29 56 44 23 18 47 22 41 46 31 35 6 27 20 55 59 52 39 45 54 50 61 57 14 24 33 60 48 21 5 16 49 10 13 42 53 2 43 8 9 58 28 32 3 36 40 17 38 37 19 30 25 51 26 15 7 12 34 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.57 10 -0.29 11 -0.15 12 -0.15 13 0.14 15 0.5 2 0.28 23 0.15 26 0.15 27 0.15 28 0.15 3 -0.28 35 0.06 4 0.14 5 0.14 7 -0.29 8 -0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 13 hydrophobe 1 14 hydrophobe 4 3 4 6 9 hydrophobe 6 2 5 7 10 11 12 rings 15 1 0 1 1 0 1 0 1 1