146570 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 9 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 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 22 22 22 23 23 23 21 5 11 12 22 23 24 6 7 10 9 25 26 8 13 11 14 12 27 28 15 16 29 30 31 32 17 33 18 34 19 35 20 36 18 37 24 21 38 21 39 40 41 42 43 44 45 1 1 1 1 1 1 3 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 5 2 7 6 10 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 -2.0577 -0.1142 -4.589 6.6871 -0.0689 -0.9383 1.3867 2.0972 -2.3644 -0.597 1.173 -3.238 2.0297 3.466 -1.1369 -0.5495 3.4109 4.1253 -1.6303 -1.0428 -1.583 -4.5657 -5.4389 5.5385 -0.931 -0.5229 -2.2995 -2.8321 1.0832 1.454 -3.2726 -2.7858 1.4821 4.0038 -1.1694 -0.1221 3.9237 -2.0457 -1.0034 -4.1966 -3.9773 -5.5845 -5.0812 -5.4799 -6.469 5.0074 -0.6058 -2.2437 -1.0539 -0.2351 -1.2116 -0.336 -0.8275 -1.2495 1.1571 -1.0948 -2.2042 -0.0275 -1.0243 1.6103 2.0023 -0.2165 -0.7115 2.9115 3.3036 3.7582 -2.6709 -3.1371 -0.9005 -1.0302 -2.2238 -1.5746 -0.2594 -2.165 -0.5519 -1.8495 -3.2048 0.3495 -1.4138 1.0005 1.6943 0.0242 3.2683 3.9646 -1.8821 -3.5831 -2.8738 -4.173 -2.8065 -3.1192 -0.1681 1.6317 -0.2846 -0.4822 0.2171 -0.5663 -0.1353 0.9511 -0.0198 0.114 2.0764 -0.8317 -1.3251 0.8882 -1.0887 1.2216 -1.4028 -0.3017 -1.1841 1.1263 -0.0766 1.1155 -1.0738 -0.4012 -1.6469 -0.4487 1.0231 -0.0236 2.2829 2.9827 -1.8695 -0.8452 -2.182 1.7476 -1.9848 2.1713 -2.3316 -2.122 1.9871 1.7781 1.268 1.4685 -1.0533 -2.1177 -0.7006 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00023C8A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 68.2007 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.527 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 16958723001937144667 10764073 3 15119898312502959347 10940486 97 17628637750017724247 11101153 10 18263937682351049420 11640471 11 17826233991264653040 12553582 1 18337657733063530443 12788726 201 18334007281154570858 13134695 92 18193843875787345439 13540713 5 17824251606381213906 13583140 156 17630582567692689474 13590594 115 18337963393528001833 14068700 675 18334009532160038870 14251757 5 18337101277479832661 14347332 77 18411417276912545214 14713325 29 18199754648165832838 14955137 171 18193566781561907595 15219462 58 17836882851705748722 15842332 3 17679006107229472330 16087824 20 18338235948264300989 1813 80 18200883996931661119 18222031 100 18270955873049238959 200 152 18113338634944791782 20600515 1 17844825860642855703 20775438 99 17184451665525620327 21033648 29 9510912396842429030 21120745 212 18409174306992282429 21285901 2 17917164848037324487 21304303 172 18273219699277086217 21426921 1 18339080393755957836 22182313 1 17702075076909002744 22849341 161 18269008646931153675 23402539 116 18334020492589809530 23557571 272 18341894078329178358 23558518 356 18116441331993444658 23598288 3 18194389014063523370 266924 1 17968650510989814850 283562 15 18334574629302046738 4409770 3 18338513020287032117 5486654 2 18195237824793711125 59755656 520 18048879589408839148 6442390 28 17624998040333777977 70251023 43 18410859897288652578 7164475 11 18335985285651149990 77188 2 18268147737552692013 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 470.8 9.84 4.61 1.52 6.51 6.68 0.37 -12.23 -2.7 -7.72 -0.15 0.07 -0.15 -0.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1015.561 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 263.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 7 6 4 10 2 3 9 5 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 29 1 -0.19 10 -0.14 11 0.42 12 0.27 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.07 19 -0.15 2 -0.56 20 -0.15 21 0.19 22 0.27 23 0.27 24 0.48 3 -0.81 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.56 5 0.57 7 -0.14 8 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 2 acceptor 1 3 cation 1 4 acceptor 5 2 5 7 8 11 rings 6 10 15 16 19 20 21 rings 6 7 8 13 14 17 18 rings 24 1 1 0 0 0 0 0 1 1