193943 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 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 19 20 20 21 21 21 22 22 23 23 24 24 25 25 26 7 11 8 37 18 19 9 18 35 8 12 13 9 27 10 28 11 14 15 29 30 31 32 33 34 16 36 17 38 17 19 39 20 21 22 23 40 41 42 24 43 25 44 26 45 26 46 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 8 3 7 9 27 1 1 9 6 10 8 28 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 -6.4276 2.6843 1.6671 -1.8228 3.5655 -0.6614 1.4532 0.8154 0.6181 1.7553 2.7036 1.8335 0.5137 1.888 3.7725 2.9478 3.8916 -1.8088 3.0651 -3.0245 2.5531 -4.0377 -3.14 -5.1915 -4.2938 -5.3198 -0.141 0.6337 2.6311 0.971 2.2339 0.3218 0.9676 -0.4452 -0.6787 1.1426 1.5189 4.5151 4.7284 1.5078 2.6513 3.1525 -3.9529 -2.3856 -5.9901 -4.3981 -1.3412 2.1155 2.7728 0.7341 -4.1649 0.4498 2.8132 2.3696 0.8524 0.1097 0.7712 4.3045 2.6221 -1.2745 0.0645 -1.9793 -1.3088 0.4221 -3.4134 -0.0421 -4.0492 -0.6354 0.1206 -1.0758 -0.3197 -0.9179 2.8853 0.5815 4.4873 4.9298 4.6451 1.567 3.0251 3.1264 0.1169 -1.7887 3.7209 0.5803 -1.8381 -4.3403 -3.3657 -4.9361 -0.77 0.6146 -1.5426 -0.1896 -1.4511 -0.8013 1.8797 2.3339 -0.7688 0.363 -0.5376 0.7982 0.8978 0.2454 -0.5432 -0.4735 -1.7407 0.4444 -1.1038 -0.127 -0.8994 1.1436 0.0818 0.4608 1.3487 1.1995 -0.9122 0.5513 -1.5606 -0.8288 0.9539 1.9629 0.2551 -0.2208 -1.436 -1.9543 -2.6539 -1.5828 -0.5946 1.0473 2.0353 -1.7075 -1.3476 1.2188 2.1967 1.5764 2.2742 -1.5165 1.1204 -2.6337 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002F59700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.1011 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.776 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 17773046245847739334 10498660 4 15647048283567401517 10622 236 18200024041743035311 10693767 8 18200889421987020646 11552529 35 17479175263682049530 11578080 2 17986373517617628296 12107183 9 18126015858474590241 12553582 1 18119546344482884418 12788726 201 17396972466736871891 13009979 54 17844821290797451538 13083527 12 18263351505098095842 13533116 47 18341613759273774091 13911987 19 17970940910291566828 13955234 65 18339644567711943673 14508693 111 16054315181429365535 14767858 380 18264513744839385438 15342816 4 18201449021485934406 17138139 8 17269743999210628727 17539 30 17759519976392602580 17818456 19 17773049557393988841 1813 80 18130232557795318159 18681886 176 15266510688743403536 19319366 153 18056477493992637127 20626108 58 18200025136321061107 20645477 70 18262242238966483849 20775530 9 18193002516999976866 21285901 2 17821721724018421772 22033318 11 17840060397766648193 2255824 54 18339930432066161104 23559900 14 18261956361774739427 238 59 18262808491549302362 25222932 49 16554789849247224319 3004659 81 17989205967218488111 3060560 45 18262802998681840884 314194 84 18341902878564537923 44802255 64 16088176893138945790 46194498 28 17531540891843806671 5223283 242 18115857504957813469 5281201 14 18261388975373679277 59025328 239 18340189822247157221 59682541 52 18338216242711091935 6438754 60 18190175694116731139 70251023 43 18410009932072131449 7471813 234 18202008728401904728 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 499.34 10.18 4.76 1.63 17.02 0.45 0.28 8.15 -3.78 -7.84 0.03 0.91 -0.33 -0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1083.378 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 274.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 7 3 5 8 6 2 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.19 10 -0.14 11 0.08 14 -0.15 15 -0.15 16 0.09 17 -0.15 18 0.54 19 0.42 2 -0.36 20 0.09 21 0.06 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.19 3 -0.68 35 0.37 36 0.15 37 0.4 38 0.15 39 0.15 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.73 7 0.28 8 0.28 9 0.44 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 3 7 12 13 hydrophobe 6 10 11 14 15 16 17 rings 6 2 7 8 9 10 11 rings 6 20 22 23 24 25 26 rings 26 2 2 0 0 0 0 0 1 4