49819246 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 6 7 8 9 9 10 10 11 12 12 13 15 16 16 16 7 14 8 15 11 21 14 15 7 8 9 10 12 13 17 11 18 13 14 19 20 16 22 23 24 1 1 1 1 1 1 2 2 2 1 1 1 2 2 1 2 1 1 1 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 -0.8205 1.9308 -4.4313 0.8812 3.1157 -0.3502 -1.2513 1.0608 -0.8673 -2.6156 -3.1056 1.4477 -2.2336 0.5051 2.9285 3.8055 -0.2159 -3.2865 2.4848 -2.6024 -4.5923 4.2806 4.5863 3.2118 2.0509 -1.0057 -1.0585 3.5731 -0.4397 -0.325 0.709 0.0323 -1.6243 0.4834 -0.8149 1.3098 -1.8662 2.4073 -1.1368 -2.2946 -2.4686 1.312 1.5914 -2.8865 -2.0132 -2.1002 -2.4197 -3.2114 -0.1132 0.6666 -0.3273 0.0368 -1.2566 0.2372 -0.0322 0.4199 0.3234 -0.2255 -0.1436 0.354 0.1323 0.0859 -0.2675 0.1098 0.5366 -0.4342 0.5071 0.2027 -0.2337 1.0746 -0.6459 0.1498 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F82E6E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 50.2951 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.398 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 71 18270417039231144334 10967382 1 18338232790143877370 11578080 2 17097739471427029420 11680986 33 18191870248015116083 12032990 46 18410012139448158907 12553582 1 18411146805093180290 13140716 1 18268707221098221096 13380535 21 17975141151677495499 13380535 76 17759230087443038489 14648413 74 18192429899132798347 14790565 3 17835531422660894240 15042514 8 18049727312783871691 15442244 35 18413109472372419545 15536298 74 18270678796039281553 15848700 24 18343008991519838695 16945 1 18193838365017315361 17990270 104 18266734864767673171 19591789 44 17044868114400940873 19868273 325 18337111168019154210 20645477 70 18193827374676358215 20671657 53 18413108359585480063 20871998 22 18412257341922779424 20871999 31 18335702689392355269 21029758 11 18411694374757801265 21296965 67 18412542089522086242 221490 88 18191589872534663603 23114952 82 18042961154555559701 2334 1 18410288116428815880 23402539 116 18269546139895954206 23419403 2 17629730483865158712 23552423 10 18193837278358895355 23557571 272 18272092643913277486 23559900 14 18339915030154980898 2748010 2 18338498777553271905 3071541 12 18266744777700249097 3071541 250 18410017658111615717 3091708 16 9283570857058955736 7364860 26 18197216064548101504 74978 22 18339082708738393355 81228 2 18196664999085387872 84936 31 17346035705374484796 9709674 26 18192706976416990755 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 299.93 5.74 3.02 0.73 0.38 2.44 0.07 -4.66 0.99 -1.13 -0.13 -0.29 -0.08 0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 650.662 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 162 Conformer RMSD 7 2010.09.21 0.6 Diverse Conformer ID List 6 2010.09.21 1 7 3 6 2 5 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 21 1 -0.23 10 -0.15 11 0.08 12 -0.14 13 -0.15 14 0.71 15 0.66 16 0.06 17 0.15 18 0.15 19 0.15 2 -0.23 20 0.15 21 0.45 3 -0.53 4 -0.57 5 -0.57 6 0.03 7 0.08 8 0.05 9 -0.15 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 5 1 3 donor 1 4 acceptor 1 5 acceptor 6 1 6 7 8 12 14 rings 6 6 7 9 10 11 13 rings 16 0 0 0 0 0 0 0 1 5