5926982 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 8 8 8 8 8 8 8 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 1 1 2 2 3 3 4 4 5 6 6 7 8 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 19 19 19 21 22 22 23 23 24 25 26 26 26 9 15 11 15 18 38 24 26 18 21 39 20 9 11 12 10 14 16 27 28 13 29 14 18 30 31 32 17 33 20 34 20 21 22 23 25 35 24 36 25 37 40 41 42 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 16 10 33 17 34 20 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 39 40 41 42 1.9037 3.9152 3.701 -6.5987 5.528 -3.0478 -1.7789 3.8141 2.5639 1.9448 4.4656 4.4227 3.7993 2.5639 2.4908 0.658 -0.5 4.439 -3.0434 -1.7645 -3.6201 -3.6233 -4.8224 -5.4251 -4.8255 -7.1603 5.5401 4.3178 5.3861 2.0618 2.1427 2.1218 0.7142 -0.5647 -3.1614 -5.2966 -5.2388 4.1409 -3.605 -7.4271 -6.5061 -8.0902 -2.2441 -3.3479 3.737 0.3354 2.9457 -2.3109 -0.1822 -0.9548 -1.0511 0.0851 -2.1854 0.2982 1.4359 1.3287 -3.3075 0.0101 0.1062 2.7356 0.0664 -0.0077 -1.0872 1.3082 -0.9964 0.2466 1.3989 1.6372 -2.1821 -2.244 0.373 2.2006 -3.2585 -4.2469 -0.1392 0.2513 2.2092 -1.8898 2.3953 4.6089 -2.9876 2.0817 2.288 1.5208 -0.2147 0.4923 -0.2527 1.4124 0.8441 -0.3454 -2.6207 0.5564 -0.0664 -0.5888 1.1097 0.6828 0.1686 -0.4694 0.5438 -1.2701 -0.6261 0.3002 -0.6605 -1.4072 -0.1654 -0.4807 0.5359 0.729 0.2206 1.5723 0.9011 2.194 1.1819 -0.8832 1.5839 0.1208 -2.3445 0.4468 -0.8743 0.935 0.334 -0.1592 0.0758 0.6074 2.1624 2.1385 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005A704600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.998 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.946 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 15769233694509683288 11370993 144 18334292037802117839 11405975 8 18410853235551555691 12035758 1 18189031176518307698 12107183 9 18051975814368700377 12596602 18 18201726175862753859 12633257 1 18412544276114607863 12788726 201 17203057292020604513 12892183 10 18408046221410692863 13533116 47 18334301924695630923 13583140 156 18263349322505545669 13673619 4 17750804242166681830 13785724 45 17911527488950537358 13955234 65 18408317770797422130 14251764 75 18266743674205234672 14341114 176 18339080389276491006 14341114 328 18272650185927892783 14347329 18 15984843518174712427 14347332 77 8214155031936429903 14347424 109 18337955584892322769 146900 427 18411417349620507936 14739800 52 18131629014766932321 14790565 3 17975696409519225828 14849402 71 18335700585797889832 15142526 21 18053376892857026048 15238133 3 17346594158016950234 15348495 7 18334018281129623219 15475509 35 16733533919953821426 15475509 84 18127127481298607368 15842332 3 17915997201274867286 16126227 98 17830735718772274492 16992610 120 17971488540635636212 16992787 43 18411706466346397190 17349148 13 13334729111631314493 17844677 252 18338237068153142473 17913733 40 18338225081268587312 1813 80 16298395634551171407 18785283 64 18261103093971161862 19377110 9 18270390719766584247 1979834 28 18040438827752897660 20642791 268 18262805193315372613 20739085 24 18259700108465460588 21033648 29 15052013464177505827 21049683 271 18114751422241096886 21065198 48 18342453777039874991 21065198 57 18336257951380722893 21065199 12 18260824886831755957 21315764 268 18335420119827270533 21421861 104 18341047433101212936 21585480 29 18117853315962489131 21756936 100 17914607504861799668 21792934 111 18041566837522845317 21859007 373 17387679528230903221 22122407 14 18130801048800176105 23559900 14 18338508630377066946 239999 70 18272095985276833246 3117164 225 18194120703356513305 312425 54 18113907057071034187 3178227 256 18334292064257665578 3633792 109 18188754103914782383 3663271 9 18412549825581074155 38570 142 18270695284894037116 5104073 3 18335707156712465107 57724786 102 18131356271769652141 633830 44 18200308944113600652 653340 110 18047753985971336658 86090 222 17169286853135772659 960060 61 10807943699451061640 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 493.98 15.72 3.48 1.35 18.23 0.06 0.42 5.9 -8.56 -6.77 -0.88 1.26 0.06 -1.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1079.922 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 265.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 27 26 7 54 46 10 50 29 5 55 51 44 22 20 30 42 13 47 25 34 17 24 31 14 48 49 19 23 39 52 41 16 18 53 35 33 4 37 43 36 56 28 9 8 15 6 45 40 21 2 12 38 32 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.36 10 0.03 11 0.42 12 -0.15 13 0.09 14 -0.15 15 0.56 16 -0.18 17 -0.14 18 0.63 19 0.09 2 -0.56 20 0.47 21 0.08 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 0.28 29 0.15 3 -0.65 30 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.5 39 0.45 4 -0.36 5 -0.57 6 -0.53 7 -0.57 8 -0.14 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 3 3 5 18 anion 6 1 2 8 9 11 15 rings 6 19 21 22 23 24 25 rings 6 8 9 10 12 13 14 rings 26 0 0 0 1 1 0 0 1 5