2603 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 2 2 2 3 4 5 6 6 7 7 8 8 9 10 10 11 12 12 9 3 6 19 12 13 14 7 8 9 15 10 16 11 11 17 18 13 14 1 1 1 1 2 3 3 2 1 1 1 2 1 2 1 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 4.6509 -0.3643 -1.3916 -4.4088 -3.1004 0.9652 2.0266 1.2184 3.341 2.5329 3.5942 -2.5954 -3.5965 -2.8722 1.8275 0.4172 2.7305 4.6133 -0.5055 -1.5369 -0.453 0.4161 1.8014 -2.5965 0.0179 -0.8872 1.3897 -0.4206 1.8562 0.951 -0.0521 0.9727 -1.4587 -1.9567 2.1236 2.9243 1.3291 -1.4561 0.0002 -0.0005 -0.0012 0.0019 0.0003 -0.0006 0.0003 -0.0008 0.0009 -0.0001 0.0006 -0.001 -0.0002 0.0002 0.0005 -0.0014 -0.0003 0.0007 -0.0009 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000A2B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 37.1977 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18339640147969212025 11405975 8 18411138030400680634 11471102 20 18410853240052381348 124424 183 17846213332716147601 12500047 106 18410851045329049471 13296908 3 18411418448836619518 13675066 3 18059850679982111522 13760787 19 18334299768648408950 14325111 11 18338797917672143360 14965852 173 18410292536255832623 15196674 1 18410574007006102242 15442244 35 18410573976862255424 18186145 218 17967525774934297278 19422 9 18336829783395103398 20281475 54 18334012809014246662 20645477 56 18408888417311138477 20645477 70 18342738490311222070 21501502 16 18336266846162949676 221490 88 18336553836310535970 22485316 2 18409165506925584954 23402539 116 18201148863786822285 23402655 69 18409731768156555196 23559900 14 18343016671459141890 4214541 1 18410575080711002977 5104073 3 18411699911065481818 53777708 50 18265340675544650717 58051976 100 18408603656325828383 633830 44 17168148952931411720 77779 3 18410013268591599252 8809292 202 18334580126696336834 93112 12 18410855464644746669 9709674 26 18264211481308572154 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 270.06 9.1 2.18 0.6 1.64 0.48 0 0.78 0 0.86 0 -0.07 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 551.058 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 152.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 3 6 7 2 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.18 10 -0.15 11 -0.15 12 0.66 13 0.45 14 0.45 15 0.15 16 0.15 17 0.15 18 0.15 19 0.4 2 -0.46 3 -0.49 4 -0.56 5 -0.56 6 0.1 7 -0.15 8 -0.15 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 6 7 8 9 10 11 rings 14 0 0 0 0 0 0 0 1 1