PC-Compound ::= { id { id cid 2954 }, 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, 33, 34, 35, 36 }, element { n, n, n, n, n, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19 }, aid2 { 6, 8, 22, 20, 31, 32, 20, 33, 21, 34, 35, 21, 36, 7, 11, 9, 12, 9, 10, 23, 15, 16, 13, 24, 14, 25, 14, 20, 26, 18, 27, 19, 28, 18, 19, 21, 29, 30 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, 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, 33, 34, 35, 36 }, conformers { { x { { 6234, 10, -4 }, { 67946, 10, -4 }, { 56274, 10, -4 }, { -67467, 10, -4 }, { -64037, 10, -4 }, { 19199, 10, -4 }, { 18578, 10, -4 }, { -2536, 10, -4 }, { 4804, 10, -4 }, { -16833, 10, -4 }, { 31304, 10, -4 }, { 30616, 10, -4 }, { 43115, 10, -4 }, { 42799, 10, -4 }, { -25165, 10, -4 }, { -22305, 10, -4 }, { -44466, 10, -4 }, { -38985, 10, -4 }, { -36125, 10, -4 }, { 55921, 10, -4 }, { -58874, 10, -4 }, { 3715, 10, -4 }, { 831, 10, -4 }, { 31234, 10, -4 }, { 30505, 10, -4 }, { 51773, 10, -4 }, { -21154, 10, -4 }, { -16101, 10, -4 }, { -45005, 10, -4 }, { -40068, 10, -4 }, { 76776, 10, -4 }, { 68603, 10, -4 }, { 66097, 10, -4 }, { -77494, 10, -4 }, { -6436, 10, -3 }, { -7424, 10, -3 } }, y { { 6512, 10, -4 }, { 1342, 10, -4 }, { 21306, 10, -4 }, { -6319, 10, -4 }, { 15319, 10, -4 }, { 1941, 10, -4 }, { -11809, 10, -4 }, { -3847, 10, -4 }, { -15321, 10, -4 }, { -1912, 10, -4 }, { 8858, 10, -4 }, { -19031, 10, -4 }, { 1485, 10, -4 }, { -12246, 10, -4 }, { -12205, 10, -4 }, { 10252, 10, -4 }, { 1829, 10, -4 }, { -10335, 10, -4 }, { 12122, 10, -4 }, { 8284, 10, -4 }, { 3774, 10, -4 }, { 16138, 10, -4 }, { -25234, 10, -4 }, { 19552, 10, -4 }, { -29737, 10, -4 }, { -18257, 10, -4 }, { -21756, 10, -4 }, { 18427, 10, -4 }, { -1865, 10, -3 }, { 21706, 10, -4 }, { 6273, 10, -4 }, { -8618, 10, -4 }, { 24224, 10, -4 }, { -4763, 10, -4 }, { -15443, 10, -4 }, { 14753, 10, -4 } }, z { { -1115, 10, -4 }, { -364, 10, -4 }, { -3719, 10, -4 }, { -4814, 10, -4 }, { 3315, 10, -4 }, { -361, 10, -4 }, { 1998, 10, -4 }, { 682, 10, -4 }, { 2628, 10, -4 }, { 368, 10, -4 }, { -1574, 10, -4 }, { 3211, 10, -4 }, { -335, 10, -4 }, { 202, 10, -3 }, { -3995, 10, -4 }, { 4442, 10, -4 }, { -212, 10, -4 }, { -4287, 10, -4 }, { 4152, 10, -4 }, { -1529, 10, -4 }, { -51, 10, -3 }, { -2897, 10, -4 }, { 438, 10, -3 }, { -3409, 10, -4 }, { 5047, 10, -4 }, { 3033, 10, -4 }, { -7297, 10, -4 }, { 8028, 10, -4 }, { -7782, 10, -4 }, { 7423, 10, -4 }, { -1212, 10, -4 }, { 1311, 10, -4 }, { -4231, 10, -4 }, { -4965, 10, -4 }, { -7908, 10, -4 }, { 2381, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00000B8A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 631879, 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 { 56001, 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 { "10 15 17748830743079544704", "10366900 7 15913329083002692227", "10411042 1 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17132113537848126719", "22224240 67 17095521824628584490", "2297311 6 16056884632829307145", "23081809 10 18059569157961330979", "23402539 116 18272646882897647302", "23402655 69 18341891900511811846", "23536379 177 18411699872263205739", "23559900 14 18201430423961103129", "29717793 49 17989210317935989030", "300161 21 18410569587120894231", "3004659 81 18341333288987211758", "335352 9 18408608063911586670", "34797466 226 17203333342421912356", "34934 24 18410008844812590923", "350125 39 18412543198009153785", "3545911 37 18410573989446424931", "397830 11 15865215643734821569", "4073 2 18041002885665599514", "42630746 31 18408886222672553486", "4325135 7 18413107264236834116", "4340502 62 16443345369142869378", "4463277 17 18411419501383188357", "474 4 18113622321855585412", "5104073 3 18335704914180257315", "542803 24 18334856108620716459", "59755656 215 18410296891553371454", "59755656 520 17676203593534392291", "67856867 119 18337391659564951061", "8272917 22 18411420575304841342" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40727, 10, -2 }, { 1659, 10, -2 }, { 169, 10, -2 }, { 67, 10, -2 }, { 434, 10, -2 }, { 1, 10, -2 }, { 1, 10, -2 }, { -518, 10, -2 }, { -111, 10, -2 }, { -93, 10, -2 }, { 5, 10, -2 }, { 12, 10, -2 }, { 2, 10, -2 }, { -91, 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 { 905919, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2154, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "35", "1 0.03", "10 0.05", "11 -0.15", "12 -0.15", "13 0.09", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.85", "20 0.41", "21 0.41", "22 0.27", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.85", "30 0.15", "31 0.4", "32 0.4", "33 0.4", "34 0.4", "35 0.4", "36 0.4", "4 -0.85", "5 -0.85", "6 -0.15", "8 -0.2", "9 -0.15" } }, { 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 { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "11", "1 1 cation", "1 1 donor", "1 2 donor", "1 3 donor", "1 4 donor", "1 5 donor", "3 2 3 20 cation", "3 4 5 21 cation", "5 1 6 7 8 9 rings", "6 10 15 16 17 18 19 rings", "6 6 7 11 12 13 14 rings" } } }, count { heavy-atom 21, 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 } }