9839520 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 43 44 45 8 8 6 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 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 22 23 45 23 4 5 24 25 6 26 27 7 28 29 8 30 31 8 9 10 11 32 12 33 12 13 34 14 15 16 35 36 37 38 17 18 19 22 21 39 20 40 21 23 41 42 43 44 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 13 11 15 14 35 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 39 40 41 42 43 44 45 6.7834 6.8744 -5.9708 -6.7128 -4.5222 -6.0788 -3.8393 -4.5757 -2.4404 -3.8957 -1.7771 -2.5043 -0.3263 0.5031 0.264 1.971 2.6318 2.6786 4.0261 4.7464 4.0725 1.8922 6.1999 -6.4673 -5.9976 -7.7671 -6.6863 -4.4969 -3.9687 -6.3331 -6.5079 -1.8948 -4.4505 -2.0271 0.1041 0.2639 -0.3074 1.2938 2.1669 4.5483 4.598 2.5726 1.2161 1.3168 7.7622 0.7564 -0.7855 -1.6732 -0.7207 -1.8419 0.6685 -0.5333 0.6411 -0.5031 1.8295 0.6823 1.8485 0.7 -0.1133 1.699 -0.127 -0.947 0.7022 -0.9381 -0.109 0.7111 -1.8488 -0.0975 -2.6499 -1.2818 -0.653 -1.1123 -2.4613 -2.3756 1.1531 1.2755 -1.4322 2.7497 2.7971 -0.8231 2.7059 1.7151 1.4734 1.3465 -1.5778 1.3704 -2.4925 -2.5103 -1.2627 0.735 1.0519 -0.6017 0.9494 0.0206 0.4947 0.0633 0.1839 -0.0589 0.0791 -0.3656 -0.2364 -0.4563 -0.3373 0.3725 -1.312 0.2999 -0.6048 1.1603 -0.6499 0.21 1.1151 -1.54 0.1622 0.9654 1.9743 0.3114 -1.0043 -0.4107 1.2767 1.0143 -0.7428 0.2303 -0.5323 -0.6849 1.0935 -0.8807 -2.2479 -1.603 1.8709 -1.3576 1.8003 -2.1084 -0.9879 -2.2639 0.9886 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009623A000000005 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 70.9041 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.602 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18342448279966864176 11045977 3 18272085036951248689 11315181 36 18113621196880277921 11421498 54 15410623527867637794 11524674 6 17346597491297194471 11963148 33 18261386767487072626 12166972 35 16153428363412578044 12236239 1 16515401850625803584 12516196 113 18343019990888963641 12616971 3 15410889686721497656 12730499 353 18060137627106074318 13288520 33 18260548935826390421 13402501 40 18343022198475838459 13583140 156 17775278349035979797 13668630 136 15068343397470998747 13782708 43 18269276768601612918 13911882 115 18272379650022395463 13947920 75 17603583049473815459 1420 363 18413390938289612546 14251764 18 13039188099936001796 14341114 176 18131632304975371488 14849402 71 16988274412932024800 14933364 13 18413670214538700832 15183329 4 10809333438966496879 15927050 60 17549825929244367764 17844677 252 18413112766148579665 1813 80 17603871091730003565 18222031 100 17603864511502696788 18681886 176 18113899402701139184 19489759 90 17967250888848881937 21033648 29 17846201238468265129 21033650 10 17243032154187047572 21054139 6 17458344160440915515 21267235 1 18113904901277181947 21521721 280 17561080345924801186 21623969 137 17918278640568236286 21792961 116 17988363668529126566 22224240 67 18060132167738534286 2297311 6 18410295796073077001 23035841 295 18113616780920415051 23402539 116 18040713662752015494 23522609 53 17605864471640998900 23557571 272 18336266747416041125 23559900 14 18409442618400600521 239999 70 18412829083906487478 3004659 81 17676488380257454741 3009799 131 12035446147068936614 3178227 256 17846498145568236730 32027 91 17686049505249464711 335352 9 18187079556416699285 3383291 50 18115313397195556467 34797466 226 18130237033679131652 3545911 37 18202561769796662968 4073 2 18409735049305984107 4325135 7 18186804686113109772 4340502 62 17847062186142683910 5104073 3 18199187295559729722 59682541 35 18271241732844180666 59755656 215 18342460322264358134 67856867 119 18041285481734353973 7495541 125 18409446995040613088 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 461.59 17.82 1.76 1.08 4.57 0.01 -0.08 -3.69 3.26 -1.8 -0.33 0.84 -0.06 1.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 999.972 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 253.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 5 11 1 7 2 10 12 6 4 8 3 9 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 29 1 -0.65 10 -0.15 11 0.03 12 -0.15 13 -0.17 14 -0.18 15 0.14 16 0.03 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 0.09 21 -0.15 22 0.14 23 0.63 32 0.15 33 0.15 34 0.15 35 0.15 39 0.15 40 0.15 41 0.15 45 0.5 5 0.14 6 0.14 7 -0.14 8 -0.14 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 3 1 2 23 anion 6 16 17 18 19 20 21 rings 6 3 4 5 6 7 8 rings 6 7 8 9 10 11 12 rings 23 0 0 0 1 1 0 0 1 1