PC-Compounds ::= { { id { id cid 70480073 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 15 }, aid2 { 6, 13, 14, 15, 14, 6, 7, 11, 7, 8, 10, 9, 16, 9, 17, 18, 19, 20, 21, 12, 22, 14, 23, 24, 25, 26, 27, 28, 29 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 4, lbottom 22, right 12, rtop 14, rbottom 23, parity same, type planar } }, 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 }, conformers { { x { { -6974, 10, -4 }, { 35298, 10, -4 }, { 16013, 10, -4 }, { -4919, 10, -4 }, { -20254, 10, -4 }, { -11201, 10, -4 }, { -9446, 10, -4 }, { -26534, 10, -4 }, { -22009, 10, -4 }, { -25105, 10, -4 }, { 639, 10, -3 }, { 19341, 10, -4 }, { -1404, 10, -3 }, { 22965, 10, -4 }, { 40475, 10, -4 }, { -4591, 10, -4 }, { -34976, 10, -4 }, { -27396, 10, -4 }, { -32508, 10, -4 }, { -1684, 10, -3 }, { -29706, 10, -4 }, { 3944, 10, -4 }, { 27251, 10, -4 }, { -9348, 10, -4 }, { -13049, 10, -4 }, { -24492, 10, -4 }, { 50342, 10, -4 }, { 3394, 10, -3 }, { 41538, 10, -4 } }, y { { -23101, 10, -4 }, { 5848, 10, -4 }, { -1988, 10, -4 }, { -164, 10, -4 }, { 16192, 10, -4 }, { -10149, 10, -4 }, { 13006, 10, -4 }, { 6206, 10, -4 }, { -6964, 10, -4 }, { 3027, 10, -3 }, { -3237, 10, -4 }, { -3219, 10, -4 }, { -32571, 10, -4 }, { 111, 10, -4 }, { 976, 10, -3 }, { 20829, 10, -4 }, { 8569, 10, -4 }, { -14154, 10, -4 }, { 32163, 10, -4 }, { 3736, 10, -3 }, { 32309, 10, -4 }, { -55, 10, -2 }, { -5202, 10, -4 }, { -42322, 10, -4 }, { -304, 10, -2 }, { -33516, 10, -4 }, { 14205, 10, -4 }, { 17229, 10, -4 }, { 1018, 10, -4 } }, z { { 1543, 10, -4 }, { -522, 10, -4 }, { -1054, 10, -3 }, { 8407, 10, -4 }, { -596, 10, -4 }, { 963, 10, -4 }, { 7626, 10, -4 }, { -804, 10, -3 }, { -726, 10, -3 }, { -1432, 10, -4 }, { 17057, 10, -4 }, { 13236, 10, -4 }, { -6434, 10, -4 }, { -727, 10, -4 }, { -13282, 10, -4 }, { 13428, 10, -4 }, { -14465, 10, -4 }, { -13332, 10, -4 }, { 6405, 10, -4 }, { -253, 10, -4 }, { -11161, 10, -4 }, { 274, 10, -2 }, { 2038, 10, -3 }, { -4749, 10, -4 }, { -17125, 10, -4 }, { -3295, 10, -4 }, { -11731, 10, -4 }, { -1789, 10, -3 }, { -19776, 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 "043370C900000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 5356, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 15223, 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 { "11640471 11 17894907417197645156", "116883 192 17481399992216881919", "12138202 97 18342459235737456334", "12173636 292 18339353085250670485", "12491281 212 18187651292971231648", "12716758 59 18343292661124513506", "13024252 1 16588594239284430955", "13299463 15 17561084704673014944", "14817 1 13245203258551134635", "15490181 8 18120083984209575123", "15502708 8 18341050825582207223", "15534591 1 18041010522238471832", "15775835 57 17968095274613053628", "16945 1 18340470262078558155", "17134986 127 17977383841512494981", "17357990 137 18044085757413829616", "18534176 82 18201726184120222814", "19837323 101 18337400352673196929", "20645476 183 18335694984152714027", "20645477 56 18412833490632688560", "20653085 51 18189345571416833336", "20711985 344 18268701878327677131", "20871999 31 18273492394739569013", "21421566 26 17840322334235138310", "21524375 3 18115866304433354681", "23557571 272 17983002638040674832", "23559900 14 17845076378428999610", "23598291 2 17968645022148204610", "27216 239 13479413950131210486", "298252 57 18335423404886044816", "430814 3 17822572698736645985", "458136 41 17983025457692567841", "53812653 8 18408598141666571257", "576247 118 17908704282313495411", "7364860 26 17336448758448916675", "77492 1 17895459354664749376", "81228 2 18198046179027070171", "88987 49 18340751707285864488" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29109, 10, -2 }, { 508, 10, -2 }, { 28, 10, -1 }, { 131, 10, -2 }, { 516, 10, -2 }, { 113, 10, -2 }, { -23, 10, -2 }, { -288, 10, -2 }, { 217, 10, -2 }, { -288, 10, -2 }, { 6, 10, -1 }, { 74, 10, -2 }, { 1, 10, -2 }, { -66, 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 { 601325, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1681, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 24, 17, 26, 14, 20, 27, 7, 18, 25, 15, 12, 10, 19, 6, 8, 21, 22, 23, 4, 5, 16, 13, 2, 1, 11, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.36", "10 0.14", "11 -0.18", "12 -0.14", "13 0.28", "14 0.71", "15 0.28", "16 0.15", "17 0.15", "18 0.15", "2 -0.43", "22 0.15", "23 0.15", "3 -0.57", "4 0.03", "5 -0.14", "6 0.08", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { 4, 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 { "3", "1 1 acceptor", "1 3 acceptor", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 15, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }