51358972 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 17 16 8 8 8 8 8 7 6 6 6 6 6 6 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 1 2 2 2 2 3 3 6 7 8 8 9 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 19 19 20 20 21 21 22 23 24 25 25 25 26 26 27 27 28 28 29 29 30 31 31 31 32 32 33 33 34 35 35 35 23 4 5 8 19 14 25 18 22 11 12 10 11 14 36 12 13 37 15 38 39 40 16 18 17 20 21 17 22 41 23 28 29 26 42 27 43 24 24 44 31 45 46 30 47 30 48 32 49 33 50 51 52 53 54 34 55 34 56 35 57 58 59 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 9 10 14 11 36 2 1 10 9 12 13 37 1 1 11 8 15 9 38 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 5.9699 -1.9632 -0.5123 -3.3657 -1.5441 3.0358 4.4971 -1.0648 -0.1232 0.8873 -1.4223 0.408 2.3389 0.3931 -2.5881 2.6974 1.6874 3.3616 -1.3556 -2.8107 -3.4392 4.1345 4.7827 5.1412 -0.6206 -3.8846 -4.5131 -0.2423 -1.9878 -4.7359 -1.6195 0.2386 -1.5069 -0.3938 0.1201 -0.295 0.7617 -1.7058 0.7369 0.7916 2.009 -2.1566 -3.2814 6.183 0.3492 -0.9651 -4.0562 -5.1766 0.2659 -2.861 -5.5718 -1.7302 -2.5993 -1.2994 1.1057 -2.0099 1.2032 -0.0709 -0.3654 1.3857 -1.3711 0.5984 -1.1606 -1.7406 1.5508 0.2537 -0.0211 1.2911 1.1328 0.5967 -0.1161 1.0046 0.7403 1.5565 0.6859 0.4555 1.2494 -2.6022 2.2446 1.7524 0.5498 1.1113 0.7863 1.7993 3.1285 2.6363 -3.3671 -2.8087 3.3244 1.6015 -4.3386 -3.7801 -4.5451 -5.5845 2.365 2.0077 -0.195 -0.1123 -1.008 0.0778 2.1247 1.2176 0.6839 2.0753 2.6192 3.6669 2.7878 -3.2245 -2.2318 4.0129 2.5152 1.3182 0.7904 -4.9294 -3.9338 -5.7099 -5.3054 -6.5447 2.2918 1.9882 -2.7036 1.6856 3.3263 2.6057 -2.3566 1.4705 -0.358 0.8085 0.1502 1.548 0.4032 -1.6695 0.2647 -0.8531 -1.8693 1.4612 0.8759 1.4574 -0.8227 -1.2218 1.0732 -0.1686 -3.4413 1.5628 -0.7175 1.2243 -0.3502 0.4753 -4.5615 0.3464 -1.2279 -0.8797 -1.8179 -0.5168 1.4622 -0.5475 2.5916 1.0503 -2.8354 2.3163 -1.7544 -0.4552 -3.8738 -2.7999 2.4903 -1.5639 2.1738 -0.641 0.557 -5.1522 -4.1639 -5.2239 0.6296 -2.1789 -1.7136 -2.8597 -1.6172 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030FACFC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.305 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.922 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11115154 58 17614825745570001135 11582403 64 17774151288918391364 11607047 141 17553492380275432913 11763715 3 17544205229839193832 12160290 23 18042951246018216337 12422481 6 17604429570490594168 12522641 24 17549847494781524921 12597179 24 18264219027824106331 12788726 201 18048037659759461411 13004483 165 17977954814670384659 133893 2 17613969942938244133 13583140 156 17703791483274272968 15484559 13 15221404036563320132 17980427 26 17984970501719360229 18603816 31 18264747936547787378 20554085 129 18337948974985763849 21033648 29 18272380762698623488 23419403 2 17181145004599968387 23559900 14 18266758913038870692 27425 322 18201709644186290081 3380486 145 17617662502506023673 394222 165 17129860513604628677 469060 322 16265989968689745840 46939830 39 11963675456968104311 5080951 261 17972005228772761048 5265222 85 17977707270162023438 57359948 33 15311499693970555463 6438718 38 18040438827552092752 6669772 16 18130784504126870763 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 691.68 8.57 5.78 3.52 8.92 11.08 2.81 -10.57 -3.06 -4.62 0.86 -0.37 -1.16 1.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1494.567 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 381.5 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 14 6 10 8 12 24 7 18 11 26 13 5 19 9 4 21 15 20 23 16 22 17 25 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.14 10 0.14 11 0.5 12 0.36 13 -0.12 14 -0.06 15 -0.14 16 0.01 17 -0.15 18 0.54 19 -0.01 2 1.45 20 -0.15 21 -0.15 22 0.54 23 0.15 24 -0.14 25 0.28 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 32 -0.15 33 -0.15 34 -0.14 35 0.14 4 -0.65 41 0.15 42 0.15 43 0.15 44 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 55 0.15 56 0.15 6 -0.57 7 -0.57 8 -0.85 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 8 9 10 11 12 rings 6 13 16 18 22 23 24 rings 6 15 20 21 26 27 30 rings 6 19 28 29 32 33 34 rings 6 9 10 13 14 16 17 rings 35 3 3 0 0 0 0 0 1 12