52683192 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 16 8 8 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 5 5 5 6 6 7 8 8 9 10 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 22 6 10 8 13 19 22 7 10 9 11 12 7 16 17 9 15 23 14 14 24 18 27 19 25 26 28 18 29 20 30 21 31 32 33 34 21 35 36 37 38 39 1 1 1 1 1 1 1 2 2 1 1 1 2 2 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 11 5 24 14 28 10 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 -3.9529 4.5966 6.8918 -3.0296 1.1466 -5.0847 -4.402 3.5346 2.2346 -2.687 -0.2268 1.3586 5.7871 -1.372 3.7467 -6.4764 -5.1407 2.6586 6.5423 -7.1837 -6.5264 7.5846 2.0821 -0.3173 5.5687 6.402 0.5421 -1.2596 4.7414 -6.9962 -4.6374 2.8238 5.9055 7.449 -8.2616 -7.093 6.9539 8.5147 7.831 1.5482 -0.2994 -1.9039 -0.6783 0.9193 0.2822 -0.8351 0.5518 0.0466 0.5292 0.3859 2.2975 0.1349 1.0465 1.93 0.2779 -1.9963 2.8029 -1.0779 -0.884 -2.0075 -3.0705 -1.0301 -0.6408 0.7764 0.6786 3.0133 2.0618 2.3654 1.1514 -2.8797 3.8763 -1.6505 -0.7605 -0.9083 -2.9023 -3.6744 -2.8014 -3.6631 -0.633 0.2713 0.2108 0.2848 0.2594 -0.3343 0.156 0.2543 0.277 -0.0995 0.2833 0.2191 -0.3844 -0.1066 0.214 -0.5206 0.4703 0.1966 -0.8933 -0.2018 0.2874 -0.2107 0.3069 0.6343 -1.247 0.3419 0.2257 -0.481 0.2243 -0.9021 0.853 0.1765 -1.5777 -1.42 -0.3385 0.5299 -0.8703 -0.7206 0.6743 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0323E1B800000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.9383 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.523 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18340487765020290184 10753850 27 18341328912626020682 11315181 36 18341334474719815649 11524674 6 17274823584423644655 12166972 35 18334579074503871469 12616971 3 17418088866805982981 13073987 5 18201720682130720568 13288520 33 18335137631649162917 13533116 47 18130787906036751960 13668630 136 18410293614029042250 13685833 64 18343303665263144812 13782708 43 18408602582293522559 13862211 1 18340489972416747714 13885169 127 18412262801079712393 14341114 176 18337391651423357129 14420673 8 18408887343622100955 15183329 4 18187082832226538946 15510800 12 17916877807590093734 17844677 252 18410016572107895209 19784866 240 18341900692236130696 2026 5 18341894047911908606 20621476 38 18412263934803171102 21033650 10 16805602496012576277 21130935 74 18270963578483799259 21150785 3 16950284035270439964 21267235 1 18335706061543166441 21623969 137 17775289352409733910 21682296 61 18412549803425826547 220451 1 16877653574758786665 221357 26 18334855038879019253 22224240 67 11167935853530935852 2297311 6 18187082871635832773 23522609 53 18122941756253557800 23559900 14 18336260262490281697 23569943 247 18191868912354764426 239999 70 18409447033273254120 3004659 81 18259701220181365016 33532 11 18413107272827255782 4073 2 17823418377897539993 4214541 1 18408037434177201865 465052 167 18272653442114425164 5104073 3 15553589863445941343 542803 24 14273724171467701653 5718773 13 18339360761116876846 59682541 35 10879702218041911199 59755656 215 18187362129866099659 6138700 20 18408886213523657635 6438161 24 18261105258687699714 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 439.88 22.44 2.74 0.74 7.44 0.55 0.06 18.8 2.74 3.79 -0.13 0.02 0.01 1.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 930.63 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 247.9 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 2 15 5 47 54 52 48 24 7 43 53 44 28 60 11 50 36 59 34 35 26 61 10 22 33 29 49 21 51 8 40 30 9 25 45 39 57 19 62 55 16 1 6 41 3 23 17 12 38 27 31 20 18 42 13 14 4 37 46 32 58 56 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.08 10 0.33 11 -0.18 12 -0.15 13 0.28 14 -0.11 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.28 2 -0.36 20 -0.15 21 -0.15 22 0.28 23 0.15 24 0.15 27 0.15 28 0.15 29 0.15 3 -0.56 30 0.15 31 0.15 32 0.15 35 0.15 36 0.15 4 -0.57 5 0.03 6 0.04 7 0.23 8 0.08 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 1 4 6 7 10 rings 6 5 8 9 12 15 18 rings 6 6 7 16 17 20 21 rings 22 0 0 0 1 1 0 0 1 1