59665700 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 17 7 7 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 2 2 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 12 12 13 13 14 14 15 15 16 6 7 9 11 5 6 8 17 7 11 18 19 20 21 22 10 23 24 25 26 27 12 13 14 28 15 29 16 30 16 31 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 4 5 8 6 17 2 1 5 4 11 7 18 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 -5.314 3.603 0.557 1.335 1.7157 2.6705 3.2355 0.3662 4.9938 -1.0542 1.0684 -1.8501 -1.576 -3.1676 -2.8936 -3.6894 0.8927 1.4576 2.9703 2.6247 3.6785 3.5465 0.415 0.641 5.2312 5.2274 5.6599 -1.4547 -0.9712 -3.7758 -3.2872 0.5094 -0.5413 2.8982 -0.5098 0.8089 -1.2343 0.872 -1.3314 -0.7783 -0.8714 1.9759 -1.4379 0.1219 -1.0117 0.5482 -0.0185 -0.3219 0.7749 -1.1203 -2.305 1.4621 1.3119 -2.3884 -1.3203 -1.8448 -0.4486 -0.2511 -2.2105 0.5676 -1.4614 1.3222 0.2307 -0.3135 0.7521 0.3585 -0.3434 0.5783 -0.221 -0.4899 0.0439 -0.3107 0.2685 0.685 -1.1395 0.8517 -0.9731 0.0225 1.3472 -1.4098 1.6287 0.3551 -1.0308 0.7366 -0.1953 -1.5525 -0.0346 1.0627 -0.6477 1.3391 -1.9243 1.6323 -1.627 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 038E6D2400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 36.8839 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18409162208311476482 10366900 7 17822288011551990627 104564 63 18200033911150243320 11471102 20 18411135857141966772 12011746 2 18187642488483187741 12236239 1 17203607073335120599 12251169 10 18040719173290164239 124424 183 18407758140225907807 12507557 5 18343022216061461107 12507560 18 18260269624764169787 12633257 1 18338250322791223891 13134695 92 18130782391214438384 14115302 16 18041288728623471780 15048467 5 17675930906392506894 15196674 1 18336548312576125429 15238133 3 18338813216678448493 15295992 7 18340209691166717153 15653759 3 17821444681463738599 15775835 57 18337112375026309839 17802600 8 18408317804935367237 17804303 29 18260553350504268087 18522853 276 18341612603004269080 200 152 18131063862175522935 20233049 118 18407758131931346468 20671657 1 18196653114584306157 21267235 1 18337117782633046766 21618674 57 18113054913599413355 23175994 123 18412831265517537964 23402539 116 17989198231254478766 23559900 14 17894628201568800519 3286 77 18338797948100898527 5104073 3 18261111927874858817 6438718 38 17631171870958894281 74978 22 18128813221359312351 7832392 63 18200025282560588350 81228 2 18198352749624324208 8809292 202 18113622312880763122 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 321.18 8.83 1.92 0.93 1.57 1.21 0.07 -0.78 -0.45 -0.7 -0.52 0.39 0.03 0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 661.268 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 185.8 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 5 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.18 10 -0.14 11 0.36 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.18 2 -0.81 28 0.15 29 0.15 3 -0.56 30 0.15 31 0.15 5 0.2 6 0.27 7 0.27 8 0.14 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 cation 1 3 acceptor 5 2 4 5 6 7 rings 6 10 12 13 14 15 16 rings 16 2 2 0 0 0 0 0 1 1