3922884 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 9 8 7 7 7 7 7 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 2 3 3 3 4 4 4 5 5 6 7 7 9 9 9 10 10 11 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 22 23 23 24 21 12 6 8 12 8 9 27 8 11 11 22 24 10 25 26 15 16 14 13 17 28 29 20 22 18 30 19 31 32 33 34 21 35 21 36 23 37 38 24 39 40 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 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 -7.2983 -0.893 0.8805 -1.0535 1.2031 2.2261 6.0513 0.2886 -1.7385 -3.2207 2.3615 0.3231 1.3101 3.6433 -3.9223 -3.8849 0.5904 -5.3021 -5.2647 3.7454 -5.9733 4.8142 5.0009 6.1127 -1.4534 -1.4279 -1.6543 1.9334 1.9473 -3.4098 -3.343 1.3126 -0.0507 -0.0403 -5.8541 -5.7875 2.8663 4.8197 5.106 7.1145 0.5396 -2.7353 -1.3362 0.0636 0.8434 -1.198 0.5802 -0.0985 1.356 1.1383 0.1284 -2.6113 -3.7379 0.7741 1.0167 1.059 -5.069 0.814 0.8562 2.1597 0.7336 0.0352 2.7574 1.9307 1.9226 1.9538 -0.7577 -3.6924 -3.6584 1.0757 1.1511 -5.8915 -5.1977 -5.1569 0.7183 0.7932 2.7987 -1.0508 3.8362 2.3473 0.0519 -0.0242 -0.0115 -0.0363 -0.0193 0.001 0.0246 -0.0234 -0.0483 -0.0217 -0.005 -0.0112 0.0044 0.0034 -1.2169 1.1983 0.0393 -1.192 1.2234 -0.0033 0.0281 0.017 0.004 0.0179 -0.9433 0.8176 -0.0417 -0.8952 0.892 -2.1732 2.1356 0.0537 -0.8394 0.9305 -2.1223 2.1731 -0.0143 0.0226 -0.0011 0.024 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003BDBC400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.2415 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17749105638794644296 10090160 65 18411982442488472169 10411042 1 17618222811045085966 10835480 77 18261949636516025589 11421498 54 17703231702442162289 11719270 70 18410003308573158498 11796584 16 13470682655107017788 11991303 11 18042132101598489118 12107183 9 17334786275841477913 12236239 1 17775288231613394009 12597179 24 18260274048554604699 12730499 353 18408890611406307058 12788726 201 17980462783535266470 12925494 130 17840016679052649912 13540713 4 17770505541459980296 13540713 5 17753888626503250452 13583140 156 16443889669884294604 13631057 29 18200304563611267095 13673619 4 11963657916859613196 13911987 19 18336838570877761253 13955234 65 18265337205137612651 13968360 50 18336822013662439571 14790565 3 18410856602711093724 15927050 60 18411981386465334702 16728300 4 17317013903107582288 16993438 75 18190183588778941603 17913733 40 18339092539781338987 17980427 23 17313954154814277311 18006028 8 9295291638300154128 18222031 100 11097856272463587888 19319366 153 18343576326592768775 19427546 20 17976546332244548756 19427546 62 18410013273261099956 19489759 90 15863787292732180493 20286276 3 17978513023264884021 204376 136 18410012143304879945 20645477 70 18189612740248013971 21033648 29 18268704090467989120 21033650 10 17201392661660815816 21049683 118 18194658562258308848 21054139 6 18270953635529137495 21236236 1 18339642368752186127 21521721 280 18342179998439019065 21792961 116 11455903429366229864 22224240 67 18411135857511433249 23559900 14 17831289511543092739 23569917 315 18341897389818444966 23845131 108 18334857238102982115 249057 3 18409732877138962196 3004659 81 11959734871929685992 335352 9 18411704280007232700 4340502 62 18410577283686334780 474229 33 18408887351800345089 5104073 3 18118110593446641616 5486654 2 18413111688095879421 5758199 1 18343587343389630897 59755656 520 18410005572490376654 621550 34 18261109617499217677 6669772 16 18342179943047776926 9971528 1 8430304715062202255 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.86 15.27 4.16 0.85 8.22 8.11 0 -14.11 0.19 -3.87 0.04 1.21 -0.25 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 987.406 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 251.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 14 35 45 62 57 58 21 55 50 18 42 16 63 48 8 44 56 19 36 41 33 40 22 51 54 27 29 13 46 39 60 3 24 17 38 12 23 20 7 25 31 49 61 30 28 37 52 53 11 4 47 15 2 59 34 10 43 9 32 26 6 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.19 10 -0.14 11 0.46 12 0.52 13 0.06 14 0.05 15 -0.15 16 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.19 22 0.16 23 -0.15 24 0.16 27 0.4 3 0.56 30 0.15 31 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.85 40 0.15 5 -0.57 6 -0.71 7 -0.62 8 0.27 9 0.51 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 8 1 17 hydrophobe 1 2 acceptor 1 4 donor 1 7 acceptor 3 5 6 11 cation 5 3 5 6 8 11 rings 6 10 15 16 18 19 21 rings 6 7 14 20 22 23 24 rings 24 0 0 0 0 0 0 0 1 3