71571543 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 8 8 8 8 8 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 3 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 13 6 8 7 20 9 10 11 12 13 25 7 14 15 16 17 9 18 19 11 21 22 13 23 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 8 1 18 9 19 3 2 1 10 3 21 11 22 4 2 1 12 4 23 13 5 24 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 3.5271 5.9588 0.0114 -3.5246 -6.0624 4.671 5.9204 2.3762 1.1718 -1.1562 -2.3442 -4.6725 -5.8768 4.6492 4.6829 6.8195 5.9074 2.4911 1.0555 6.7678 -1.0778 -2.4307 -4.5692 -6.8033 -7.0227 0.1418 1.2443 -0.6519 0.1144 1.292 -0.6755 0.1398 -0.5286 0.024 0.0084 -0.553 -0.5541 -0.0015 -1.5444 -1.0154 -0.4658 0.5363 -1.5562 1.0512 1.7453 1.0366 -1.5807 -1.5816 -0.5212 1.4487 0.2652 -0.5741 -0.1045 0.0142 0.2965 0.0485 0.3215 0.0156 0.1474 0.0623 -0.1546 -0.235 -0.103 0.7177 -0.9953 0.1755 1.3416 -0.3017 0.465 -0.3737 0.3876 -0.4799 -0.5538 -0.2979 0.3125 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0444185700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 24.39 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.452 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12091667 2 18201999941557758095 12714333 28 18343582949563850498 13533116 47 16950553347580127546 14123238 8 17917992780376999670 1420 363 12973606616532258705 14251718 22 18409448102635714667 15048467 5 18410011039498440796 15242439 84 16272205310020849507 15501527 16 18334856096026003949 17834072 33 18272930565804006974 17834076 25 18411698789847031483 187816 3 15482671286287701607 20281389 69 18410008819074474817 20621476 66 18410296883121633705 20645477 70 17775010025407586998 20767249 13 9223230753947901839 20767249 213 18335421278797923159 21130983 4 18114185250292089332 220451 1 17418094321430162655 23402539 116 17846208965119295743 23521765 1 18341892995617540027 42788 4 18410291410684328651 4463277 17 18410855460144278377 8209 1 18201718457220856127 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 238.19 17.56 0.92 0.63 0.36 0.16 0.01 4.31 0.22 0.01 0.04 -0.15 0.02 -0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 449.013 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 146.1 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 11 9 25 17 10 18 2 23 6 20 24 12 15 26 19 13 4 22 16 8 7 3 5 14 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.36 10 -0.07 11 -0.07 12 -0.07 13 -0.07 18 0.15 19 0.15 2 -0.68 20 0.4 21 0.15 22 0.15 23 0.15 24 0.15 25 0.45 3 -0.15 4 -0.15 5 -0.53 6 0.28 7 0.28 8 -0.07 9 -0.07 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 13 0 0 0 3 3 0 0 1 2