5337766 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 17 8 8 8 7 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 2 2 3 4 5 5 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 18 5 11 11 21 6 23 7 8 9 11 12 13 10 22 16 17 14 24 15 25 18 26 18 27 19 28 20 29 21 30 21 31 1 1 1 2 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 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 20 21 22 23 24 25 26 27 28 29 30 31 4.8925 0.2219 -1.8009 -4.3624 1.2306 0.9582 -0.2462 1.9207 -0.9892 -1.8266 -0.7367 1.9882 2.7835 2.9052 3.7002 -2.602 -1.9641 3.7612 -3.4416 -2.7949 -3.5977 -0.8818 2.1472 1.3682 2.7531 2.9471 4.3595 -2.4945 -1.4126 -4.0237 -2.9068 -3.0174 3.5504 3.4368 -2.7645 2.6237 1.491 1.5827 0.3879 0.6609 -0.1898 2.9419 -0.4543 0.1637 -1.5049 -0.887 -1.1451 -0.1629 -1.7211 -1.9999 -1.004 -1.9881 0.7044 2.8989 -0.3022 0.7896 -2.1424 -1.0456 -1.1619 0.5303 -2.7157 -0.9921 0.0794 -0.6426 0.461 -1.1829 -0.7773 -0.0769 0.5031 -0.0387 1.2981 0.6821 0.1323 1.0778 -1.1183 1.1144 -1.0818 1.4579 -0.7656 0.0345 0.8592 -1.3953 -0.6205 2.3766 -1.1006 1.9555 -2.0069 1.9938 -1.9314 2.5381 -1.39 1.4276 -2.4733 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005172A600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.0845 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 10042902 136 17631744875383114558 11578080 2 17917985114050963553 12363563 72 18410290328410975638 12403259 327 15338574759760350899 12553582 1 18336558182479946538 12633257 1 15123499354660026166 12714826 92 18058458608035333426 12788726 201 18046617919760080281 13004483 165 18340758273874284198 13083527 12 18266158695459231680 13533116 47 17979077408138731131 13583140 156 14548738344359086466 13681431 1 18264481974043337849 13911987 19 17682699650434686348 13955234 65 17693937801847538131 14251764 38 11027811940399924734 14863182 85 17979913036384542392 15042514 8 18120666733645843321 17539 30 18265325114704161516 17818456 19 17916886672391607849 1813 80 18272100425734979343 20291156 8 18413112779012050990 20361792 2 18341333374374464939 20388580 30 18269549610535555711 20465049 17 18045754864206441269 20602899 9 17695061098250189153 20626108 58 18058438975782515055 20645477 70 18048591818447935111 20671657 53 18410854399387596051 21452121 199 18338506555754759048 21731516 1 18341618130695588314 21756936 100 7925619017085000166 22033318 11 17911558499595337611 2255824 54 17621319465110857909 23114952 82 17824259530189504573 23557571 272 18265028315547805312 23559900 14 17908419161837907114 23598288 3 18119265981601665308 23598291 2 18056500549720044753 23728640 28 17977388235179311544 238 59 17615678974712941455 3027735 51 17913193274883660879 46194498 28 17460028715819147727 463206 1 18334569183220861555 59025328 239 17697559481258464223 59682541 52 18051951900735244935 7471813 234 18334857225602383438 7970288 3 18412265051347988526 81228 2 18265321829117711281 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 411.45 7.8 4.01 1.35 4.13 2.6 0.01 -9.77 -1.18 -1.46 -0.45 -0.48 -0.42 -1.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 899.158 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 223.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 3 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.18 11 0.71 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.18 19 -0.14 2 -0.13 20 -0.14 21 0.54 22 0.15 23 0.4 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 4 -0.57 5 -0.52 6 0.07 7 0.01 8 0.03 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 3 acceptor 1 4 acceptor 5 2 5 6 7 11 rings 6 10 16 17 19 20 21 rings 6 8 12 13 14 15 18 rings 21 0 0 0 0 0 0 0 1 3