5280373 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 8 8 8 8 8 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 2 2 3 4 4 5 5 6 6 6 7 7 7 8 10 10 11 12 13 13 14 14 15 15 16 16 18 18 19 19 21 21 21 8 12 11 29 9 20 21 17 30 8 9 11 9 10 12 13 14 15 16 22 17 23 18 24 19 25 17 26 20 27 20 28 31 32 33 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 2 1 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 -1.5524 -2.6821 -0.2259 5.9 -6.0871 -2.0537 0.3228 -2.4489 -0.6151 1.7821 -3.0123 -0.2155 -3.8047 2.4226 2.5306 -4.3678 -4.7634 3.8055 3.9135 4.5509 6.6011 0.3676 -4.1151 1.8555 2.0472 -5.1142 4.2965 4.4312 -1.72 -6.6083 6.5148 6.2914 7.662 2.0354 -2.6771 -1.8226 -0.1973 0.6295 -0.3391 0.4943 0.9977 -0.662 0.3127 -1.3558 1.7227 1.3257 0.2342 0.2192 -1.0253 0.3125 0.0629 0.0477 -0.0304 -0.2851 2.6355 2.3672 0.3044 0.2774 -1.8163 0.0027 -0.0173 -2.7878 -0.1917 0.6415 -1.1637 -0.4163 -0.0481 0.0219 0.0175 0.2861 -0.098 -0.0102 0.0316 -0.0429 0.0177 0.0985 -0.0079 -0.0007 -0.0734 1.3368 -1.0768 -0.0379 -0.0706 1.3996 -1.0138 0.2243 -0.9537 0.0099 -0.0988 2.262 -2.0493 -0.0357 2.367 -1.9647 0.0605 -0.091 -1.5311 -1.5297 -0.7165 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050927500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.5475 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.625 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17846483860860172098 10062212 137 18260264196310765307 11045977 3 18131345340877475856 11315181 36 17846502547271392112 11524674 6 17060617793782669918 11646440 116 18130797772045785249 11796584 16 18342742918950401486 11963148 33 18335414716743354627 12011746 2 18341606006467245837 12107183 9 17029355182017177344 12236239 1 17676206866615391232 12390115 104 18128542561685811905 12403259 415 18272641334037777840 12403814 3 17385719176144179677 12788726 201 18187642449296368912 13140716 1 18266740362974840601 13288520 33 18412265038398659213 13533116 47 18058446517555319106 13760787 19 17894628162413032651 13862211 1 18410570730363105143 14386348 63 17918277554131095974 15042514 8 18265898137210797963 15196674 1 18338516464481609489 15788980 27 18187366540665266976 15880784 105 16630236013119525783 16988056 13 14800635011090470348 17804303 29 18340484560372995441 17834072 33 18040999553382432868 18681886 176 18334858363964012364 19141452 34 17703788163042942375 19489759 90 17988924461907961385 200 152 16515399660134726700 20279233 1 17775290468916380238 20681677 155 18186801404737159058 21033648 29 17060043822832085200 21267235 1 18337113466639287803 21641784 216 14490759984442196966 2215653 11 17917711284073113422 2297311 6 18342463633857989180 23035841 295 18335701624630764802 23175994 123 17203610401882027968 23402539 116 18412821404114397094 23557571 272 18202006486782325948 23559900 14 18342735264970247560 26918003 58 16559032705182879122 3004659 81 18261114084639680164 335352 9 18410291424418615453 34797466 226 18272943739197146212 3545911 37 18411982442388004991 474 4 16951699188920528684 5104073 3 18338518663272874257 5385378 56 18268720411828938827 542803 24 17603303756546225140 59755656 215 18341615876160076814 67856867 119 18116438222985774908 7495541 125 18131068264680538136 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 402.82 13.05 1.64 0.95 8.01 0.42 -0.11 0.75 1.48 -2.1 0.02 1.28 -0.03 0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 895.778 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 214.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 30 1 -0.16 10 0.03 11 0.08 12 -0.07 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.53 20 0.08 21 0.28 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.57 30 0.45 4 -0.36 5 -0.53 6 0.09 7 -0.01 8 0.08 9 0.47 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 6 1 6 7 8 9 12 rings 6 10 14 15 18 19 20 rings 6 6 8 11 13 16 17 rings 21 0 0 0 0 0 0 0 1 12