8934511 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 16 8 7 7 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 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 11 11 12 12 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 22 22 23 23 24 16 24 10 7 10 25 5 8 6 9 10 11 8 12 13 14 15 16 26 17 27 18 28 19 29 20 30 22 18 31 32 21 33 21 34 35 23 36 24 37 38 1 1 2 1 1 1 2 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 6 5 10 11 26 16 2 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 -0.958 -0.4796 1.6035 1.2509 0.0393 -0.3677 2.5824 2.3863 -1.0517 0.2357 -1.3089 3.8662 3.48 -2.2186 -0.8899 -1.7734 4.9311 4.7346 -3.2383 -1.9095 -3.0837 -2.8274 -2.9773 -2.026 1.9654 -1.7652 4.0433 3.3583 -2.3627 0.0121 5.9062 5.5556 -4.1499 -1.7901 -3.8771 -3.469 -3.7437 -1.9071 3.331 1.9092 1.193 -1.565 -1.1373 0.2766 0.4689 -0.7429 -2.1558 1.1722 0.7907 1.0531 -1.2983 -1.9144 -3.3356 2.1426 0.4844 -0.691 -2.8662 -4.2875 -4.0527 2.6383 4.041 4.5459 1.9261 0.1721 1.9835 -2.2432 -1.0166 -3.5364 0.9614 -1.1477 -2.6868 -5.2108 -4.7944 2.0419 4.6489 5.57 1.4931 -1.8452 -1.2642 0.0944 -0.014 -0.1604 -0.5504 0.1307 -0.0129 -1.1645 0.6443 -0.5601 0.8272 -0.7284 0.7039 0.586 0.1351 0.8411 -0.7271 0.7051 -0.0104 -0.1273 0.0725 0.9314 -1.8704 1.4141 -1.0976 1.3554 -1.3224 1.2754 0.1252 1.3852 -1.2896 1.2644 -0.0103 -0.7641 -0.3903 1.2557 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0088546F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.9435 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.533 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 18267584594457422696 10090160 65 17979910515260286857 10411042 1 18123753324899568474 1100329 8 18338800117207342273 11370993 70 18050849918482979520 12107183 9 18047741600039704586 12160290 23 18192742031649358149 12788726 201 18410299150204983030 13004483 165 18267013049989728778 13009979 54 18190470531074049702 13134695 92 17836359719998632567 13140716 1 18265618869002979451 13540713 5 18113901564103313102 13757389 114 18193019048872509780 138480 1 16537641358545577579 13955234 65 17258788018954645849 14178342 30 18337659859525464362 14787075 74 18058435531176636593 14790565 3 17546177307555302550 14866123 147 18337668594877560250 15131766 46 15480121669684367744 15230672 131 15814529553522855036 15420108 30 17761198930389793042 15927050 60 18124032326070439070 17138139 8 17840263863035985845 18915476 22 17252855062405670077 19319366 153 17910095925269888013 19591789 44 17545041502900675870 20157964 124 17473541353016788125 20642791 105 18335974286350804401 21049683 271 17468200389104906327 21120745 212 18193858134889364404 2255824 54 17332528969256836467 23419403 2 17762022808143620548 23558518 356 18338234856192646958 23559900 14 16959839010650192303 25147074 1 18040718074369074878 283562 15 18263078972016591362 3091708 16 8841397862044013833 3178227 256 17474970726236599722 3886686 26 17977347627076145890 474 4 17835241147163786288 5486654 2 18341616971566666945 59755656 520 18195241110263603908 6443956 14 17689151635588469048 7164475 11 18411140272806521798 7471813 234 17696753629314157103 79837 15 18267587905423345689 81228 2 18335144206342552178 9981440 41 18050851013873817841 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 481.93 6.89 6.48 1.18 9.63 0.57 0.13 -0.34 -0.58 -10.49 -1.72 0 -0.54 -1.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1063.602 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 257.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 6 2 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.08 10 0.62 11 -0.11 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.01 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.11 25 0.37 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.55 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.63 5 0.35 6 0.03 7 0.12 8 0.18 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 donor 1 4 acceptor 5 1 16 22 23 24 rings 6 7 8 12 13 17 18 rings 6 9 14 15 19 20 21 rings 7 3 4 5 6 7 8 10 rings 24 0 0 0 1 1 0 0 1 2