PC-Compounds ::= { { id { id cid 69184225 }, 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, 26, 27, 28, 29, 30, 31, 32 }, element { o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 5, 9, 7, 15, 12, 16, 13, 7, 8, 8, 10, 13, 11, 17, 12, 18, 19, 11, 20, 21, 22, 23, 14, 24, 25, 26, 27, 28, 29, 30, 31, 32 }, order { single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, 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, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32 }, conformers { { x { { 12742, 10, -4 }, { 13233, 10, -4 }, { 37707, 10, -4 }, { -45804, 10, -4 }, { 1362, 10, -4 }, { -22324, 10, -4 }, { 161, 10, -3 }, { -10605, 10, -4 }, { 1705, 10, -3 }, { -22077, 10, -4 }, { -1011, 10, -3 }, { 32181, 10, -4 }, { -34801, 10, -4 }, { -34689, 10, -4 }, { 12621, 10, -4 }, { 51906, 10, -4 }, { -10708, 10, -4 }, { 12608, 10, -4 }, { 13882, 10, -4 }, { -31106, 10, -4 }, { -10668, 10, -4 }, { 35455, 10, -4 }, { 35646, 10, -4 }, { -33902, 10, -4 }, { -26421, 10, -4 }, { -43988, 10, -4 }, { 22736, 10, -4 }, { 619, 10, -3 }, { 9762, 10, -4 }, { 55595, 10, -4 }, { 55839, 10, -4 }, { 55408, 10, -4 } }, y { { -6828, 10, -4 }, { 20284, 10, -4 }, { -652, 10, -3 }, { -2936, 10, -4 }, { -383, 10, -4 }, { -1018, 10, -4 }, { 13222, 10, -4 }, { -7502, 10, -4 }, { -17726, 10, -4 }, { 12586, 10, -4 }, { 19706, 10, -4 }, { -18605, 10, -4 }, { -8438, 10, -4 }, { -23291, 10, -4 }, { 34146, 10, -4 }, { -6697, 10, -4 }, { -18048, 10, -4 }, { -26993, 10, -4 }, { -16194, 10, -4 }, { 1779, 10, -3 }, { 30235, 10, -4 }, { -19916, 10, -4 }, { -27092, 10, -4 }, { -29176, 10, -4 }, { -25645, 10, -4 }, { -25816, 10, -4 }, { 3818, 10, -3 }, { 39669, 10, -4 }, { 35678, 10, -4 }, { 277, 10, -3 }, { -14872, 10, -4 }, { -7686, 10, -4 } }, z { { 8256, 10, -4 }, { 2131, 10, -4 }, { -4437, 10, -4 }, { 913, 10, -4 }, { 4442, 10, -4 }, { -281, 10, -4 }, { 1372, 10, -4 }, { 3617, 10, -4 }, { 124, 10, -4 }, { -3352, 10, -4 }, { -2524, 10, -4 }, { 637, 10, -4 }, { -1139, 10, -4 }, { -4598, 10, -4 }, { -1174, 10, -4 }, { -3986, 10, -4 }, { 6247, 10, -4 }, { 3908, 10, -4 }, { -10274, 10, -4 }, { -6445, 10, -4 }, { -5066, 10, -4 }, { 11017, 10, -4 }, { -5361, 10, -4 }, { 4575, 10, -4 }, { -11353, 10, -4 }, { -9783, 10, -4 }, { -24, 10, -4 }, { 5762, 10, -4 }, { -11636, 10, -4 }, { -8024, 10, -4 }, { -10106, 10, -4 }, { 6334, 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 "041FAAE100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 599359, 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 { 25382, 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 { "10989021 7 18410855477355685721", "11680986 33 18118970436322668779", "11806522 49 18409448119815486422", "12553582 1 18409719647775014403", "12841375 25 18410572881582271909", "14790565 3 17690846653017482600", "15527383 91 18335999614041604593", "15536298 74 18342454901904529529", "167882 2 18046352096219715756", "16945 1 18264190440711740145", "20645477 70 18192134118221801095", "20871999 31 18263075531383433165", "21029758 11 18410011018034166904", "21029758 27 18335708225853080287", "221490 88 18191873533406946435", "22213442 358 18411698772725197590", "23352939 185 18342745104397373160", "23402539 116 18337386050849261342", "23532345 42 18340756096874368242", "23557571 272 18128825153305942494", "23559900 14 18340196496468196249", "23566358 27 18122345937252030215", "2748010 2 18265871623686427369", "3071541 12 18265898136535298425", "3071541 250 18410015450519673965", "352729 6 17256513133454009961", "532947 4 18123756610992733012", "7364860 26 18340484594300333993" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3058, 10, -1 }, { 77, 10, -1 }, { 303, 10, -2 }, { 7, 10, -1 }, { 376, 10, -2 }, { 216, 10, -2 }, { 1, 10, -2 }, { -517, 10, -2 }, { -131, 10, -2 }, { 69, 10, -2 }, { -25, 10, -2 }, { 5, 10, -2 }, { -5, 10, -2 }, { -7, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 620694, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1794, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 37, 47, 41, 60, 46, 53, 58, 36, 12, 27, 23, 54, 22, 4, 31, 40, 35, 26, 48, 55, 49, 13, 14, 50, 9, 57, 52, 17, 25, 6, 11, 32, 61, 56, 2, 33, 15, 43, 42, 45, 5, 39, 3, 24, 59, 7, 18, 10, 8, 21, 34, 29, 44, 51, 16, 30, 19, 38, 20, 28 } } } } }, 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 -0.36", "10 -0.15", "11 -0.15", "12 0.28", "13 0.42", "14 0.06", "15 0.28", "16 0.28", "17 0.15", "2 -0.36", "20 0.15", "21 0.15", "3 -0.56", "4 -0.57", "5 0.08", "6 0.09", "7 0.08", "8 -0.15", "9 0.28" } }, { 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 { 6, 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 5 6 7 8 10 11 rings" } } }, count { heavy-atom 16, 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 2 } } }