10120522 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 9 9 9 9 9 9 8 8 7 7 7 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 2 3 4 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 17 17 18 18 19 19 21 21 22 23 23 23 24 24 24 25 26 26 27 27 28 28 29 29 29 30 30 31 31 32 32 33 34 34 37 37 38 38 38 39 39 40 35 35 35 36 36 36 12 49 20 14 15 16 20 21 29 16 25 13 14 41 15 42 43 44 45 46 47 18 19 20 23 24 22 48 27 28 22 25 26 50 51 52 53 54 55 56 32 34 30 57 31 58 59 60 61 33 36 33 35 37 38 62 39 63 40 64 65 66 67 40 68 69 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 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 1 1 1 1 2 1 1 12 7 14 13 41 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 -2.2187 -4.3546 -3.2987 -6.3833 -6.3749 -7.4171 7.6317 0.0661 5.1763 0.0711 2.8531 7.5011 6.9878 6.3893 5.4848 3.8973 -1.9991 3.7674 -3.0022 -0.5318 1.4376 2.4832 -2.0171 -2.4245 1.6203 2.3216 -4.1289 -2.7315 -0.6072 -5.041 -3.6436 2.2177 -4.7983 2.2705 -3.3844 -6.2763 2.0622 2.2679 2.1151 2.0111 8.4704 7.4415 7.1633 6.3495 6.5503 4.9332 5.2529 4.614 7.9337 -2.9051 -1.1439 -2.0076 -2.3732 -3.4536 -1.7741 0.7981 -4.3362 -1.8478 -0.122 -0.5087 -1.6551 -5.5094 2.3513 1.9818 3.3095 1.7305 1.8139 2.075 1.8903 -3.755 -4.131 -3.9409 1.8231 0.1591 -0.0211 -1.9692 0.5295 -1.5975 0.455 -1.9407 -1.7914 -3.0694 -0.7794 -3.0247 -1.083 1.2422 0.2962 0.2795 0.7126 -0.0405 0.8293 2.6958 1.3394 -1.3859 2.2701 0.805 -1.067 0.6605 -0.07 -1.9421 2.9556 -1.4437 2.9692 -3.4108 0.4629 4.3419 2.2391 4.3555 5.0417 -1.4781 -3.9764 -3.04 -0.0325 -0.2912 -3.5558 -3.477 0.974 -1.124 3.2451 3.2534 2.7452 0.3647 1.7046 2.0255 -2.092 1.8687 -1.4648 0.0476 1.7115 0.3924 -2.1259 2.4518 4.891 2.1333 2.8008 1.2475 4.9004 6.121 0.798 0.8112 -1.0802 -1.0369 -2.428 -0.528 -1.7248 2.3877 0.0193 0.0698 0.0739 -0.3185 0.3262 -0.0405 0.048 0.0326 1.3687 0.0015 0.7193 1.3177 0.0553 0.0136 0.8379 2.8619 0.0846 -0.0182 0.1344 0.7506 -1.2169 -0.4559 0.1605 -1.2281 -0.4428 1.1873 0.1746 -1.1 -1.2323 -2.5395 1.1829 -0.0268 0.08 -0.0838 1.4082 -0.8408 0.9273 0.8312 -0.9229 -0.0197 -2.0992 1.1727 1.1967 -0.2541 3.363 2.9666 3.4183 0.1177 0.1294 1.238 -1.9838 -1.498 -1.2217 -0.9027 2.1404 -2.1668 -2.8611 -3.3121 -2.5147 2.1214 -0.03 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009A6D4A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 156.9933 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 13407080271791151179 10391435 84 18341324561787973874 10930396 42 18189873398277663496 10940486 97 18339090306514330452 11421498 54 11314301737813972446 11621639 179 17460578244237250213 12166972 35 18272083885710628888 12342043 65 17098656579423710432 12608794 3 18269294395479536457 131258 43 18059314131852366788 14068700 675 18130781222719401752 14117953 113 18339360764889235143 14340393 91 18040996211186188460 14955137 171 18343866628407410412 15082195 135 17752485623221145893 15361156 5 17458637725824157614 15392192 29 18200048251818866674 15968369 26 17837748377588900481 15975801 100 16445868589352353765 17492 89 18266462190126587907 18681886 176 18341886385905770330 19319366 153 17478329098899441334 22393880 68 18194413418273310989 23559900 14 18340480162110148337 23576562 1 18041003980892328999 24771293 8 18341338834438837600 249057 3 18408602544076647373 283562 15 18045506310084877890 3004659 81 18409440393470014507 32027 91 18411978083048875800 3504750 166 17975127644649623194 4015057 19 18270953648677828681 4144715 1 18115871978190680371 4280585 95 18410289181991947778 4394409 98 18337392622006598519 4516262 110 8790881852641664987 46939830 39 18187087247875003932 508180 173 18041275457418068713 5219985 9 18337673006388663020 6004065 56 18409448077350941480 6695519 79 17334510782899369913 77296 10 18265334082622314136 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 752.86 16.66 5.73 1.73 3.95 2.23 0.05 -15.31 -6.09 3.79 -0.01 -1.08 1.14 -0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1643.363 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 415.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 16 21 22 29 31 27 24 32 18 11 12 25 5 14 26 8 15 28 30 19 6 23 9 13 17 20 7 3 4 10 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 45 1 -0.34 10 -0.48 11 -0.62 12 0.28 14 0.37 15 0.37 16 0.41 17 0.2 18 -0.15 19 -0.14 2 -0.34 20 0.57 21 0.12 25 0.16 27 -0.15 28 -0.15 29 0.3 3 -0.34 30 -0.14 31 -0.14 32 -0.14 33 -0.15 34 -0.15 35 1.16 36 1.16 37 -0.15 38 0.14 39 -0.15 4 -0.34 40 -0.15 48 0.15 49 0.4 5 -0.34 56 0.15 57 0.15 58 0.15 6 -0.34 62 0.15 63 0.15 64 0.15 68 0.15 69 0.15 7 -0.68 8 -0.57 9 -0.84 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 7 acceptor 1 7 donor 1 8 acceptor 3 17 23 24 hydrophobe 3 9 11 16 cation 5 9 12 13 14 15 rings 6 11 16 18 21 22 25 rings 6 19 27 28 30 31 33 rings 6 26 32 34 37 39 40 rings 40 1 1 0 0 0 0 0 1 1