PC-Compounds ::= { { id { id cid 70413825 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 8, 10, 10, 11, 11, 12, 13, 13, 14 }, aid2 { 6, 12, 15, 8, 9, 9, 12, 7, 21, 22, 7, 8, 10, 7, 9, 11, 13, 16, 14, 17, 18, 14, 19, 20 }, order { single, single, single, single, double, single, double, single, single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, conformers { { x { { -27753, 10, -4 }, { -2702, 10, -4 }, { -26873, 10, -4 }, { -3238, 10, -4 }, { 9187, 10, -4 }, { -14452, 10, -4 }, { -2786, 10, -4 }, { 8709, 10, -4 }, { -1418, 10, -3 }, { 2155, 10, -3 }, { 20788, 10, -4 }, { -34791, 10, -4 }, { 33463, 10, -4 }, { 33078, 10, -4 }, { -31699, 10, -4 }, { 22297, 10, -4 }, { 20803, 10, -4 }, { -45596, 10, -4 }, { 42991, 10, -4 }, { 4232, 10, -3 }, { 4064, 10, -4 }, { -1233, 10, -3 } }, y { { 8357, 10, -4 }, { -15834, 10, -4 }, { -13889, 10, -4 }, { 26714, 10, -4 }, { 5396, 10, -4 }, { 5175, 10, -4 }, { 12682, 10, -4 }, { -8769, 10, -4 }, { -8677, 10, -4 }, { 12053, 10, -4 }, { -15664, 10, -4 }, { -3386, 10, -4 }, { 486, 10, -3 }, { -9017, 10, -4 }, { 17669, 10, -4 }, { 22893, 10, -4 }, { -26554, 10, -4 }, { -3573, 10, -4 }, { 10064, 10, -4 }, { -14721, 10, -4 }, { 31809, 10, -4 }, { 3117, 10, -3 } }, z { { 0, 10, 0 }, { -1, 10, -4 }, { 1, 10, -4 }, { -4, 10, -4 }, { 2, 10, -4 }, { 1, 10, -4 }, { 2, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 2, 10, -4 }, { -2, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { -2, 10, -4 }, { 1, 10, -4 }, { -75, 10, -4 }, { -4, 10, -4 }, { -1, 10, -4 }, { -17, 10, -4 }, { -7, 10, -4 }, { 4806, 10, -4 }, { -314, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04326E0100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 416907, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 41139, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10608611 8 18410288112165516452", "10967382 1 18338516451306459814", "11132069 177 18341887494006968682", "11471102 20 18410288116465433863", "11806522 49 18267017448215529607", "12032990 46 18410300223973245691", "12382932 28 18412262839322519872", "14144814 61 18411419509624969994", "14325111 11 18410575097595499040", "15196674 1 18410575080394511366", "15442244 35 18122062001248645650", "15536298 74 18343584053618378338", "16945 1 18266740169115541606", "17844478 74 17968101914874754909", "193761 8 17762338015767002215", "200 152 18059846299342381647", "20201158 50 18409166610310362234", "20510252 161 18272087145780502888", "21267235 1 18410865360033521542", "21501502 16 18267026055208405080", "2334 1 18410574032406686371", "23402539 116 18271514351587764334", "23402655 69 18340753850991730909", "23463225 33 18409167714248579270", "23552423 10 18260831501033782278", "23559900 14 18341326675043297106", "2748010 2 18411417323470707615", "3312278 4 18409169908818612066", "335352 9 18050568439131576223", "528886 8 18411695495612357890", "53812653 166 18271240637711974512", "63268167 104 18412267254633315721", "7364860 26 18125441066426070600", "8809292 202 18260835890490761834" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 26819, 10, -2 }, { 522, 10, -2 }, { 198, 10, -2 }, { 59, 10, -2 }, { 27, 10, -2 }, { 65, 10, -2 }, { 0, 10, 0 }, { -96, 10, -2 }, { 0, 10, 0 }, { -8, 10, -2 }, { 0, 10, 0 }, { -4, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 614159, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1381, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 0.03", "10 -0.15", "11 -0.15", "12 0.04", "13 -0.15", "14 -0.15", "15 0.27", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.57", "20 0.15", "21 0.4", "22 0.4", "3 -0.57", "4 -0.9", "6 -0.15", "7 0.1", "8 0.31", "9 0.48" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 0, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 1 donor", "1 4 cation", "1 4 donor", "3 1 3 12 cation", "3 2 3 9 cation", "5 1 3 6 9 12 rings", "6 2 5 6 7 8 9 rings", "6 5 8 10 11 13 14 rings" } } }, count { heavy-atom 14, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }