6082 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 8 8 8 7 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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 11 12 12 13 14 14 14 15 15 15 5 25 9 14 11 15 6 22 23 6 7 16 8 17 9 10 18 19 20 12 11 21 13 13 24 26 27 28 29 30 31 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 5 1 6 7 16 3 1 6 4 5 8 17 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 1.6234 0.8263 -3.0675 3.5491 1.6141 2.1847 0.1863 2.2389 -0.1265 -0.7824 -2.1032 -1.4472 -2.4355 0.3984 -2.6586 2.2742 1.5976 2.707 1.2345 2.8134 -0.48 3.5466 4.1451 -1.7799 1.5815 -3.463 -0.3081 0.0073 1.2839 -3.5514 -2.2732 -1.9512 0.8272 -2.4357 1.4559 1.6775 0.2791 1.307 -0.1291 0.765 -1.4644 0.8579 0.4984 -1.8237 -0.8423 -3.7797 2.8071 -0.5951 2.232 1.49 0.566 -0.1666 1.8838 2.0173 0.8502 -2.8433 1.7961 -1.1271 -4.1043 -3.9253 -4.4174 3.4332 2.9597 3.1368 -1.8756 -0.1433 0.1541 0.0522 -0.5546 0.4484 -0.2611 1.8781 -0.0719 -0.1894 0.0796 0.1972 0.2727 0.0671 -0.0537 -0.5853 0.4428 2.5539 2.2653 1.9334 -0.3617 -0.9087 0.0556 0.3582 -1.8122 0.4827 -0.7044 1.0799 -0.0254 0.0455 -1.0675 0.7148 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000017C200000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.6678 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.524 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18338799992125627287 13132413 78 16973363565821396584 13294875 104 18128810833568492424 13380537 58 18338802333104349604 13538477 17 17755297117223342446 13839132 238 18342741835900867356 14614273 12 18334287682847906061 14648413 74 18121221982933704571 14817 1 12382699424117411080 15042514 8 17976543028681819210 15076042 46 18190730015549127762 15490181 7 18342464729058851591 15490181 8 18260554411350673063 15852999 172 17971443305036682215 16945 1 18121790687927037551 18410436 195 17333363506977184579 193761 8 18337957770988718423 20510252 161 18270405030381414761 20511035 2 18194126222484356415 20671657 1 18123475973175338381 20871998 184 17623580052337992766 21524375 3 18201715145938279461 21650355 55 17690264333040007714 22112679 90 17327753193099085298 23211744 41 17988644150408387092 23402539 116 17912075354946815839 23419403 2 16900420899625440168 23526113 38 17846510239695027448 23559900 14 18200611198616765134 23598294 1 18191862546653393001 257057 1 16970256925876825638 2748010 2 18336841830942158943 305870 269 18338513049692341976 3071541 12 18123472665823634621 3071541 158 17541670413181503437 7364860 26 18125158234413468847 77492 1 17532085188775567828 81228 2 17838346537467883795 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 286.1 4.29 3.48 1.08 0.3 2.85 -0.04 -3.71 -0.6 -0.66 -0.07 0.88 -0.35 0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 583.793 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 167.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 38 35 7 27 23 42 33 43 20 8 17 26 32 44 22 45 31 34 25 10 41 30 5 39 12 18 29 14 36 37 21 16 9 40 6 19 15 28 13 1 3 24 11 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.68 10 -0.15 11 0.08 12 -0.15 13 -0.15 14 0.28 15 0.28 2 -0.36 21 0.15 22 0.36 23 0.36 24 0.15 25 0.4 26 0.15 3 -0.36 4 -0.99 5 0.42 6 0.27 7 -0.14 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 6 7 9 10 11 12 13 rings 15 2 0 2 0 0 0 0 1 1