17938637 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 39 40 41 42 17 8 8 7 7 7 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 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 9 9 10 10 11 12 12 13 14 14 16 16 16 17 17 18 18 19 20 21 21 22 23 23 23 24 24 24 20 13 23 15 24 7 9 10 7 19 11 19 8 11 12 16 25 26 17 18 14 13 27 15 15 28 29 30 31 20 32 21 33 34 22 22 35 36 37 38 39 40 41 42 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 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 32 33 34 35 36 37 38 39 40 41 42 2.6159 -2.1856 -4.4495 1.493 0.3905 -1.9507 0.3051 -0.8646 2.2716 2.1484 -2.0008 -0.9288 -2.1305 -3.1904 -3.2623 3.572 2.0676 2.8753 -0.7579 2.7135 3.5212 3.4403 -0.9781 -4.7151 1.7056 2.4609 -0.0542 -4.0873 4.0835 4.2669 3.3947 1.5141 2.9395 -0.7242 4.0814 3.9474 -1.2038 -0.6408 -0.1992 -5.6922 -3.9583 -4.7442 -2.1319 -2.3128 -1.1469 1.1422 2.9206 2.7642 1.6832 0.929 1.9905 -0.0457 1.5302 -0.3619 -1.0631 0.8058 -0.4782 2.4094 -0.4575 -0.8004 3.3923 -1.6239 -1.9668 -2.3786 -2.8368 -1.9629 2.8932 1.4937 -0.7754 1.2482 3.1456 1.577 2.8734 0.1289 -0.5327 4.3859 -2.5585 -3.2906 -3.8432 -2.2534 -2.9473 -2.4344 -2.7477 -1.3541 -3.1219 1.2307 0.1178 0.6762 -0.3992 -0.9482 0.1246 0.1488 1.5884 0.2592 -0.4166 0.7017 0.6939 -0.4109 0.1369 0.9299 -1.071 1.1801 -0.9107 -1.4804 0.7706 -0.5596 1.781 -1.0212 1.8546 2.5462 1.1791 -0.8421 1.5592 0.7858 -0.0464 -1.801 2.2299 -1.3405 1.4887 -0.864 2.1491 2.6445 1.0185 -0.8847 -1.1184 -1.9305 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0111B8CD00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 113.2363 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.697 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18340488984020420896 10906281 52 18044379554789252145 1100329 8 16678929719612142571 11488393 25 18058470797706615590 11578080 2 16734922586002316516 11582403 64 16107745674230235832 12293681 25 17842268168899780190 12363563 72 18410577262306885415 12553582 1 18261127291168262715 12596599 1 18130512924971335051 12714826 92 18048060491979641312 12788726 201 18117860822863084933 13140716 1 18336824178663697249 14022347 108 17967256412061001337 14223421 5 18411693292716433520 14790565 3 17330270568195449233 15635459 17 18411703226732988170 15664445 248 18190477127806960332 15848702 151 18272650173623499407 16752209 62 17969503714790726251 19591789 44 17975129847519316441 20397935 3 18262531299040062134 20600515 1 17822280348966460981 20642791 13 18338503218924210233 20691752 17 17967811639468045449 20905425 154 18409164437542233288 21285901 2 18263629805803733589 21315764 371 16698923728540905067 23184049 29 18335132051642841176 23419403 2 17772156813712083096 23557571 272 18334855030499996832 23559900 14 18336255761364444816 2748010 2 18335416872314711809 3797600 57 14906197481367324795 484985 159 16335859092138833774 5895379 119 14925317786679479198 81228 2 18334018285097958505 9709674 26 18409726296120157467 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 469.1 7.23 3.99 1.84 3.15 1.6 0.88 -4.41 0.84 -0.43 0.38 -1.44 -1.27 2.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1009.487 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 261.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 27 11 19 3 25 26 20 15 17 9 21 18 14 8 24 23 5 7 10 12 16 22 4 6 2 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.18 10 0.1 11 0.31 12 -0.15 13 0.08 14 -0.15 15 0.08 17 -0.15 18 -0.15 19 0.47 2 -0.36 20 0.18 21 -0.15 22 -0.15 23 0.28 24 0.28 27 0.15 28 0.15 3 -0.36 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.57 5 -0.62 6 -0.62 7 0.41 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 3 4 5 7 cation 3 5 6 19 cation 6 10 17 18 20 21 22 rings 6 5 6 7 8 11 19 rings 6 8 11 12 13 14 15 rings 24 0 0 0 0 0 0 0 1 1