8685303 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 16 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 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 16 16 17 18 19 20 20 20 21 22 22 23 24 24 24 17 18 7 8 5 6 9 16 18 7 25 26 8 27 28 29 30 31 32 10 11 13 33 14 34 13 14 15 35 36 19 37 17 21 22 19 38 21 23 24 39 23 40 41 42 43 44 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 15 12 37 19 38 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 41 42 43 44 3.5248 -8.0868 -5.2968 3.2972 -6.0571 -5.9503 -7.4869 -7.3861 -3.9007 -3.113 -3.2389 -1.0875 -1.7206 -1.8467 0.3643 4.6552 4.9792 2.6347 1.2051 7.0312 5.7031 6.3109 7.3288 8.1369 -5.609 -6.0623 -5.9549 -5.4218 -8.0874 -7.5201 -7.4188 -7.9119 -3.5725 -3.8099 -1.1761 -1.3706 0.7769 0.7971 5.4683 6.5507 8.363 9.025 8.4073 7.8427 1.998 0.166 -0.0693 -0.5711 -1.0408 1.2303 -1.1289 1.0213 -0.1528 0.9253 -1.3177 -0.3214 0.8418 -1.4011 -0.4087 -0.2882 1.0719 0.5486 0.6532 -0.7983 -1.2344 1.5169 0.5599 -1.8005 -2.04 -0.7051 1.7737 1.8353 -1.761 -1.5717 0.5916 1.9808 1.8405 -2.1676 1.6982 -2.3145 -1.4148 1.6603 -2.2955 2.5758 0.8964 -1.4109 -2.0586 -2.7153 -0.0028 -0.1869 0.0572 -0.0274 -0.7409 0.2474 -0.2196 0.7155 0.0443 -0.4071 0.4817 0.0172 -0.4206 0.4684 0.0031 -0.0125 0.0024 -0.0235 -0.0354 0.005 -0.0112 0.0186 0.0196 0.0074 -0.7116 -1.7854 -0.7054 0.9935 -0.8815 0.7832 1.7241 0.7472 -0.7723 0.8492 -0.8065 0.817 0.0421 -0.0403 -0.0206 0.0307 0.0342 -0.502 1.0361 -0.5182 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 008486F700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.443 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.595 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18122907517110649887 10066227 49 18202004279190514654 100830 39 18339924797423263273 10299344 5 18413671313812646287 10319688 140 17386837314903383178 10835480 77 18263644133851958680 11315181 36 18272653463900588793 11408170 108 16558195887742681550 11524674 6 16630243688564013055 11719270 70 17775568628759100782 12089408 11 18202565090449941501 12166972 35 18408604781402083644 12236239 1 18272932734424920220 12516196 113 17989486333856506424 12592606 108 18412544314621431918 13533116 47 17241034423432698498 13685833 64 18335139787195211788 13885169 127 18341613694363890033 13914758 101 18343868796711936193 14118638 360 16226318223143651312 14170010 4 18335420192994513372 14251764 18 18411419522478125772 14251764 46 18410855464428410346 14933364 13 18409167714138095300 15131766 46 16698901708750754816 15183329 4 18333447633935476403 15419008 47 16950274122554993853 15510794 2 17894916256693988962 15716309 27 18272367581264065623 15849732 13 16950282918679403783 16120349 18 18336263548557156964 19301679 30 17559681629948666982 20281389 69 18261109677338875341 20621476 8 18260546706142323477 21130935 74 18341894129969305162 21267235 1 18333453135788666644 21315763 28 18412825798161456521 21792934 111 18130497575248894864 22224240 67 14273455898613817409 232437 2 18411702084081978102 23559900 14 18336261365864184760 23569917 315 18187935027602809907 249057 3 16443070525268583038 28498 318 18409166589294338366 3004659 81 18259703394331284256 335352 9 18408042926601188030 33684 2 18342738512350144831 3545911 37 18113897165022898468 4073 2 17968944218291867066 4325135 7 18343863325377106303 59755656 215 17894346662088660738 59755656 520 18260824930214406471 67123 10 18413107281421990804 8209 1 18410573989446418444 99344 41 18273214183832956743 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 481.93 26.78 1.7 0.69 4.7 0.08 0 -3.27 -0.14 -1.41 -0.05 0.39 -0.01 -0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1036.043 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 267.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 4 6 5 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.08 10 -0.15 11 -0.15 12 0.03 13 -0.15 14 -0.15 15 -0.18 16 0.23 17 0.04 18 0.33 19 -0.11 2 -0.56 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 0.14 3 -0.84 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 0.37 6 0.37 7 0.28 8 0.28 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 cation 1 4 acceptor 5 1 4 16 17 18 rings 6 16 17 20 21 22 23 rings 6 2 3 5 6 7 8 rings 6 9 10 11 12 13 14 rings 24 0 0 0 1 1 0 0 1 1