PC-Compounds ::= { { id { id cid 5338479 }, 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, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18 }, aid2 { 15, 31, 16, 32, 19, 20, 6, 11, 27, 12, 28, 9, 11, 13, 10, 12, 14, 15, 21, 16, 22, 23, 24, 17, 25, 18, 26, 19, 20, 19, 29, 20, 30 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop 9, lbottom 13, right 11, rtop 23, rbottom 5, parity opposite, type planar }, planar { left 8, ltop 10, lbottom 14, right 12, rtop 24, rbottom 6, parity opposite, 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, 30, 31, 32 }, conformers { { x { { -61477, 10, -4 }, { 61357, 10, -4 }, { -69022, 10, -4 }, { 69075, 10, -4 }, { -6531, 10, -4 }, { 6532, 10, -4 }, { -29678, 10, -4 }, { 2966, 10, -3 }, { -39311, 10, -4 }, { 39228, 10, -4 }, { -16683, 10, -4 }, { 16715, 10, -4 }, { -34212, 10, -4 }, { 34283, 10, -4 }, { -52324, 10, -4 }, { 52264, 10, -4 }, { -47131, 10, -4 }, { 47225, 10, -4 }, { -57172, 10, -4 }, { 57203, 10, -4 }, { -35724, 10, -4 }, { 3558, 10, -3 }, { -13281, 10, -4 }, { 1323, 10, -3 }, { -27273, 10, -4 }, { 27391, 10, -4 }, { -8587, 10, -4 }, { 8614, 10, -4 }, { -50613, 10, -4 }, { 50775, 10, -4 }, { -56766, 10, -4 }, { 56591, 10, -4 } }, y { { 15658, 10, -4 }, { -15906, 10, -4 }, { -8452, 10, -4 }, { 8254, 10, -4 }, { -1714, 10, -4 }, { 2024, 10, -4 }, { 1851, 10, -4 }, { -1762, 10, -4 }, { 10591, 10, -4 }, { -10626, 10, -4 }, { 5221, 10, -4 }, { -5019, 10, -4 }, { -10556, 10, -4 }, { 10665, 10, -4 }, { 7409, 10, -4 }, { -754, 10, -3 }, { -14066, 10, -4 }, { 14081, 10, -4 }, { -5294, 10, -4 }, { 5181, 10, -4 }, { 19816, 10, -4 }, { -19866, 10, -4 }, { 14478, 10, -4 }, { -1429, 10, -3 }, { -17274, 10, -4 }, { 17473, 10, -4 }, { -10415, 10, -4 }, { 10761, 10, -4 }, { -23294, 10, -4 }, { 23323, 10, -4 }, { 23426, 10, -4 }, { -2367, 10, -3 } }, z { { 12141, 10, -4 }, { 12016, 10, -4 }, { 105, 10, -4 }, { 191, 10, -4 }, { -7072, 10, -4 }, { -7063, 10, -4 }, { -105, 10, -3 }, { -1063, 10, -4 }, { 5467, 10, -4 }, { 538, 10, -3 }, { -1458, 10, -4 }, { -15, 10, -2 }, { -7121, 10, -4 }, { -7026, 10, -4 }, { 5976, 10, -4 }, { 5921, 10, -4 }, { -681, 10, -3 }, { -668, 10, -3 }, { -205, 10, -4 }, { -149, 10, -4 }, { 9946, 10, -4 }, { 9779, 10, -4 }, { 3119, 10, -4 }, { 2988, 10, -4 }, { -12035, 10, -4 }, { -11884, 10, -4 }, { -11833, 10, -4 }, { -11746, 10, -4 }, { -11303, 10, -4 }, { -11093, 10, -4 }, { 15618, 10, -4 }, { 15423, 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 "0051756F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 463218, 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 { 42199, 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 { "10299344 5 18410012139305519658", "10354089 29 18408323298578489908", "10595046 47 18410855481603011272", "10688039 33 17530962467287476084", "10912923 1 18410856576819665301", "11315181 36 18411982486255445785", "11724838 91 18408884075077804630", "12091667 2 16805601478157502725", "12107183 9 17690280408807119875", "12166972 35 18187366541003572524", "12236239 1 18410856555344822305", "12516196 113 18113054947769533308", "12596602 18 18411419496718872123", "12616971 3 18334013895298029404", "12730499 353 14764352643575366924", "12916748 109 16272214080623383090", "13167372 99 18410857620739876568", "13533116 47 18186800249876214242", "13668630 136 16660646263082293443", "1420 363 16225767410714970044", "14251764 18 18410856572524691502", "14341114 176 18113338583599979964", "14848160 23 15936408944201989220", "14849402 71 18337954618720652184", "14933364 13 17918277562647352840", "15716309 27 18335136488407335219", "17093844 174 16877939439403096221", "17844677 252 17603585205484386788", "18927931 339 13190344582831725571", "19489759 90 17775567542274311767", "20281389 69 18343582940789682977", "21267235 1 18188487979219622258", "220451 1 18333453149085038334", "22224240 67 17748824159801813824", "23081809 10 18410855485913809637", "23522609 53 18191332474770471021", "23536379 177 18410856555344822489", "23559900 14 17822570628715656185", "29717793 49 8430320156297760896", "300161 21 18412824677143181589", "34797466 226 16988290875119669668", "3545911 37 15626226822738888796", "3663271 9 18410856563982347034", "4073 2 17823422763476029850", "4325135 7 18410855477308037788", "5104073 3 18410855503077835411", "542803 24 18343864419981836862", "5758199 1 18334858359821973968", "67856867 119 18339644567628015165" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37815, 10, -2 }, { 2044, 10, -2 }, { 142, 10, -2 }, { 92, 10, -2 }, { 2, 10, -2 }, { 1, 10, -2 }, { 8, 10, -2 }, { 7, 10, -2 }, { 386, 10, -2 }, { -1, 10, -2 }, { 14, 10, -2 }, { 2, 10, -2 }, { 0, 10, 0 }, { -218, 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 { 806495, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2082, 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 "2012.02.08" }, value ivec { 2, 26, 24, 4, 3, 25, 7, 37, 6, 23, 34, 1, 17, 5, 36, 38, 31, 29, 40, 35, 30, 39, 15, 16, 21, 20, 13, 22, 14, 12, 11, 19, 32, 18, 28, 33, 27, 8, 10, 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 { "30", "1 -0.53", "10 -0.15", "11 -0.05", "12 -0.05", "13 -0.15", "14 -0.15", "15 0.09", "16 0.09", "17 -0.14", "18 -0.14", "19 0.54", "2 -0.53", "20 0.54", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.4", "28 0.4", "29 0.15", "3 -0.57", "30 0.15", "31 0.45", "32 0.45", "4 -0.57", "5 -0.5", "6 -0.5", "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 { 3, 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 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 7 9 13 15 17 19 rings", "6 8 10 14 16 18 20 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 119 } } }