24761960 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 16 8 8 8 7 7 7 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 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 17 17 17 18 19 19 19 20 22 23 24 24 25 25 26 20 21 14 23 26 22 9 11 14 18 21 21 22 40 9 10 27 28 29 30 11 12 13 15 31 16 32 17 16 18 33 19 34 35 20 36 37 38 39 23 24 25 41 26 42 43 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 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 2.4906 -5.1592 6.5871 3.5651 -4.954 1.4817 3.8858 -4.4119 -5.5431 -3.2224 -3.568 -1.9119 -2.6018 -5.6476 -0.9344 -1.2776 -7.1315 0.4328 -7.7772 0.782 2.6137 4.3014 5.7689 6.5062 7.8646 7.8607 -4.5864 -4.3006 -6.0248 -6.3109 -1.684 -2.8313 -0.5229 -7.5793 -7.2951 -7.3666 -8.8541 -7.6389 0.1588 4.6182 6.1183 8.7373 8.6381 2.7951 -2.3702 0.1191 -1.6846 -0.1529 0.4567 0.6113 2.125 1.101 1.3466 0.0453 1.7937 -0.839 -1.3248 0.9106 -0.3962 -1.2608 1.3414 -2.5748 2.6526 1.1123 -0.7214 -0.9506 -2.0922 -1.6987 -0.3446 2.9964 2.4475 0.9007 1.4505 2.8079 -1.8548 -1.0907 -0.4586 -1.0508 -3.4021 -2.5319 -2.8125 3.5196 1.3051 -3.0861 -2.3236 0.3953 -0.5424 -0.5308 -0.0259 0.2801 0.1675 -0.0993 -0.1471 0.825 0.6827 0.3674 -0.003 0.292 -0.4596 -0.1017 -0.1659 -0.5389 0.1736 -0.2567 -0.1894 -0.5036 -0.2296 0.096 0.1549 0.3678 0.3144 0.0727 0.1864 1.8648 1.6462 -0.0163 0.6054 -0.7571 -0.9022 -0.4214 1.2354 0.3997 0.004 -1.2499 -0.6733 -0.2776 0.5405 0.4367 -0.0496 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0179D66800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.6197 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.758 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17203325632992344352 10299344 5 18408608046098603966 10319926 262 18059564772161588000 10411042 1 18408885143913543540 106641 1 18131347532154510088 10939801 23 18271805783184695444 11135609 99 18338237179653753838 11315181 36 18341614797996600409 11524674 6 16845285025857197334 11963148 33 18336821984400197382 12107183 9 18339649915126166353 12166972 35 18342739645457315600 12236239 1 18411984663107967872 12516196 113 18410292489517867448 12592606 108 18409446986107689623 12596602 18 18059855056575022232 13073987 5 18342740766765630305 13248334 5 18191588773408703564 13383668 362 17984408900817764616 13533116 47 18338797948127564449 13685833 64 18409730664497367208 13862211 1 18408888433852548309 14178184 131 18129097991046490247 14251764 18 18413110567409627924 14394314 77 18336267817063546304 14556957 393 15647627652764376790 15183329 4 17603584123479669162 15728490 51 18341891914282657742 15927050 60 17909830174548269068 17492 89 18192434297401076235 17780758 139 18130505245538284609 20028762 73 18413389843163357078 20982279 24 17895490223608472299 21130935 74 18271243812368260362 21267235 1 18410295821599800486 21792934 111 18130783487037637385 23389318 12 18113340834463341972 23522609 53 18119281456580843244 23559900 14 18262235659071675305 23569943 247 18046060459308367498 3004659 81 18041275543000266624 335352 9 18409727327635456365 3383291 50 18409448115553097115 397830 11 17131252675940788666 44389302 135 18193830450464501146 4461854 278 18059863903844753078 5104073 3 18059581325429952305 559249 180 18411418393624504421 5718773 13 18409729586328921455 57527295 17 16951111890697240193 59682541 35 18272359885800970970 6138700 20 18334857212622724267 6691757 9 16343694444205342981 9962374 69 18339354292009730518 999808 66 17895206501608815931 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 506.37 23.08 2.92 0.73 14.15 0.4 0.01 -19.66 2.52 -1.39 -0.16 -0.25 0.11 -1.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1099.436 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 280.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 54 44 47 41 35 55 24 10 30 53 17 56 29 27 8 37 14 46 34 25 39 15 52 32 33 23 40 7 18 31 58 45 50 57 19 38 48 28 13 36 49 16 51 9 5 21 43 11 12 26 59 2 22 3 42 20 6 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 -0.08 10 -0.14 11 0.12 12 -0.15 13 -0.15 14 0.57 15 0.05 16 -0.15 17 0.06 18 0.17 2 -0.57 20 -0.11 21 0.44 22 0.71 23 0.05 24 -0.15 25 -0.15 26 -0.01 3 -0.28 31 0.15 32 0.15 33 0.15 39 0.15 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 5 -0.48 6 -0.57 7 -0.49 8 0.14 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 1 6 18 20 21 rings 5 3 23 24 25 26 rings 5 5 8 9 10 11 rings 6 10 11 12 13 15 16 rings 26 0 0 0 0 0 0 0 1 3