PC-Compounds ::= { { id { id cid 45926120 }, atoms { aid { 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 }, element { cl, o, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 10, 10, 11, 11, 12, 12, 13, 14 }, aid2 { 13, 9, 8, 9, 18, 10, 24, 25, 6, 7, 9, 15, 8, 11, 10, 16, 17, 12, 19, 20, 13, 21, 14, 22, 14, 23 }, order { single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 9, below 15, parity any, type tetrahedral } }, 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, 23, 24, 25 }, conformers { { x { { -37745, 10, -4 }, { 24975, 10, -4 }, { 1902, 10, -4 }, { 40156, 10, -4 }, { 10592, 10, -4 }, { -4174, 10, -4 }, { 18738, 10, -4 }, { -8719, 10, -4 }, { 1389, 10, -3 }, { 32619, 10, -4 }, { -12978, 10, -4 }, { -21942, 10, -4 }, { -26437, 10, -4 }, { -30877, 10, -4 }, { 12294, 10, -4 }, { 13651, 10, -4 }, { 19642, 10, -4 }, { 963, 10, -4 }, { 38207, 10, -4 }, { 31748, 10, -4 }, { -9488, 10, -4 }, { -25332, 10, -4 }, { -41365, 10, -4 }, { 41318, 10, -4 }, { 4954, 10, -3 } }, y { { -21942, 10, -4 }, { 19765, 10, -4 }, { 20879, 10, -4 }, { -21134, 10, -4 }, { -47, 10, -4 }, { -667, 10, -4 }, { -9475, 10, -4 }, { 11914, 10, -4 }, { 14661, 10, -4 }, { -11899, 10, -4 }, { -11279, 10, -4 }, { 14445, 10, -4 }, { -8988, 10, -4 }, { 3765, 10, -4 }, { -1683, 10, -4 }, { -19165, 10, -4 }, { -5501, 10, -4 }, { 30618, 10, -4 }, { -253, 10, -3 }, { -16177, 10, -4 }, { -2107, 10, -3 }, { 24281, 10, -4 }, { 5447, 10, -4 }, { -17146, 10, -4 }, { -22278, 10, -4 } }, z { { -1647, 10, -4 }, { -2575, 10, -4 }, { 167, 10, -3 }, { 5988, 10, -4 }, { -5204, 10, -4 }, { -2515, 10, -4 }, { 3485, 10, -4 }, { 1379, 10, -4 }, { -1986, 10, -4 }, { -2408, 10, -4 }, { -355, 10, -3 }, { 4428, 10, -4 }, { -511, 10, -4 }, { 3447, 10, -4 }, { -15911, 10, -4 }, { 4368, 10, -4 }, { 13685, 10, -4 }, { 4298, 10, -4 }, { -3263, 10, -4 }, { -12455, 10, -4 }, { -6669, 10, -4 }, { 747, 10, -3 }, { 5787, 10, -4 }, { 15295, 10, -4 }, { 2179, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02BCC6E800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 292907, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30535, 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 { "10967382 1 18123753329104273903", "11769659 78 18409729573201316055", "11806522 49 18335982055925336022", "12251169 10 18269844129253766673", "13140716 1 18341898467669632553", "14576447 43 17697026312719692495", "14965852 173 18411702058522794163", "15375462 189 18114185168540134906", "15442244 35 18411703170903538521", "15536298 74 18343303686790845744", "16945 1 18197227948912396685", "17804303 29 18200595774582154338", "19422 9 18410299120187619695", "20559304 39 18269273632794925224", "20645477 70 18265043803548488751", "20871998 184 18059008380623181846", "21501502 16 18412552036893274957", "21501925 9 18340479053829224490", "21650355 55 18194954154697613954", "22445834 79 18269560605603944931", "232386 152 18338242574253607102", "2334 1 18340491170032173829", "23366157 5 18113901602299459604", "23402539 116 18129369403214648941", "23463225 33 18412267237379593364", "23552423 10 18263933296334546709", "23559900 14 18127128564236702310", "2748010 2 18412825798050784413", "43471831 8 18122620828128434280", "5493415 88 18411695478464150146", "5902787 121 18409446956011406474", "7364860 26 18270680982299188288" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27415, 10, -2 }, { 609, 10, -2 }, { 247, 10, -2 }, { 7, 10, -1 }, { 98, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { -425, 10, -2 }, { 52, 10, -2 }, { 48, 10, -2 }, { 14, 10, -2 }, { 5, 10, -2 }, { -6, 10, -2 }, { -7, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 576335, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1575, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 4, 7, 8, 6, 3, 5, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.18", "10 0.27", "11 -0.15", "12 -0.15", "13 0.18", "14 -0.15", "18 0.37", "2 -0.57", "21 0.15", "22 0.15", "23 0.15", "24 0.36", "25 0.36", "3 -0.55", "4 -0.99", "5 0.2", "6 -0.14", "8 0.12", "9 0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 24, 10, -1 } }, { 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 { "6", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "5 3 5 6 8 9 rings", "6 6 8 11 12 13 14 rings" } } }, count { heavy-atom 14, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }