24867114 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 35 8 8 8 8 7 7 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 4 -1 7 1 1 2 3 3 4 5 6 6 6 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 24 26 26 25 10 18 27 7 7 8 10 12 27 9 11 28 10 13 14 15 16 17 18 29 19 30 20 31 21 32 22 33 24 23 34 23 35 25 36 25 37 38 26 39 27 40 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 8 6 9 11 28 3 1 9 8 10 13 29 18 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 6.0919 -0.7795 -3.3204 -6.3476 -4.2657 1.1332 -5.1076 0.9071 -0.557 -0.1761 1.4022 2.2609 -1.7238 1.3356 1.9145 2.1499 3.5138 -3.0967 1.7812 2.36 3.2917 4.6557 2.2933 -4.2866 4.5446 -5.3069 -4.6678 1.2156 -1.6859 0.9384 1.9677 1.1964 3.6331 1.7291 2.7554 3.1884 5.6245 2.6392 -4.4119 -6.374 -3.8104 -1.574 -0.4553 -1.9757 -2.63 -0.3495 -1.7675 0.9425 0.646 -0.629 2.1932 -1.1367 1.2358 3.4525 2.059 -2.4799 -0.5903 0.744 4.5774 3.184 -3.2769 -1.3873 4.4432 1.3816 -2.7307 0.5186 -0.5849 0.9352 2.2068 3.5666 1.0994 -2.947 0.4487 5.5578 3.0806 -4.322 -0.9471 5.3192 2.3474 0.6863 0.0302 0.3588 -0.0583 0.8103 1.0478 -0.3213 0.6588 -0.9446 -0.7144 -0.1055 -0.1726 -0.2415 -0.9549 -0.769 1.1179 0.1176 -0.5199 -0.6569 -0.075 1.8119 0.1985 -0.439 1.2154 -0.9209 -0.0796 -0.4547 0.061 -1.9997 -1.4433 -1.7739 1.622 0.3388 -0.8125 -0.5393 2.8182 0.4789 -0.6611 1.7561 -1.3902 -0.4933 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017B712A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.3535 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.843 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17549812292522431616 10411042 1 18267863895937705268 11045515 52 18044097860864025364 11070050 100 17770784824921968497 11405975 8 18412548708916210329 12035758 1 18267847541224943224 12342043 65 18114194051044290227 12403259 226 18334574625054422357 12516196 113 18340482245253994398 12788726 201 17903913358211844914 12839892 36 17759515965046064073 13134695 92 18341603777036646676 13140716 1 18053089907527016520 13533116 47 18339083795771086699 13540713 4 18188198888912442405 13955234 65 18269275840366287936 14347329 18 16519043287351561517 14866123 147 16970546612783546451 14950920 106 18200612375258586099 14955137 171 18342458101919000406 15927050 60 17981887750931158598 17492 89 18337110168020209743 17913733 40 18055915652067237289 17980427 23 17560242414410539057 1813 80 17916588626919411612 18393751 57 17547844613712670449 18785283 64 18265607857123687280 21033648 29 17344603982152441627 21049683 271 18335991934629952004 21065198 57 18410291424334297133 21120745 212 17983029860208483156 21796203 349 18196120830692435098 221490 88 18334581260894666159 23559900 14 18334571356905946365 244849 19 18190434156832893149 249999 5 18268989958964076024 2747138 104 18197209258143795762 283562 15 17905044747176386866 3004659 81 17823140025890184390 3421961 26 18410574002410662581 350125 39 18121504810820078932 3552219 110 17846225406702628194 4408954 87 16408743510610665489 4409770 3 17615403662687922468 5047190 48 17470451093580468555 5385378 56 18198345245952734272 57124632 79 18197489834554255240 6371380 46 18118676631328677925 6442390 28 17690565603241845692 6679774 75 17972585857296915448 6703917 75 17688891038591248676 7495541 125 18410013229931846398 79837 15 17474375255201957656 9981440 41 17834945743687009441 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 528.15 12.19 5.87 1.1 8.15 6.04 -0.24 -16.4 -0.73 -6.06 -2.05 0.14 0.69 2.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1152.439 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 293.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 9 11 4 6 2 3 7 8 13 12 10 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.11 10 0.7 11 -0.11 12 0.12 13 -0.07 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.11 26 -0.15 27 0.22 29 0.15 3 -0.28 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.52 40 0.15 5 -0.52 6 -0.4 7 0.96 8 0.47 9 -0.24 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 4 6 8 9 10 rings 5 3 18 24 26 27 rings 6 11 14 15 19 20 23 rings 6 12 16 17 21 22 25 rings 27 1 0 1 1 1 0 0 1 1