PC-Compounds ::= { { id { id cid 975515 }, 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, 37, 38, 39, 40, 41, 42, 43 }, element { o, o, o, n, n, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 9, 9, 9, 11, 11, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 18, 23, 10, 14, 6, 10, 28, 8, 14, 29, 8, 11, 9, 10, 24, 25, 12, 15, 26, 27, 16, 30, 17, 31, 14, 18, 19, 32, 33, 34, 17, 35, 36, 20, 21, 37, 22, 38, 22, 39, 40, 41, 42, 43 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { -15321, 10, -4 }, { 43391, 10, -4 }, { -1845, 10, -3 }, { 20664, 10, -4 }, { -3331, 10, -4 }, { 20923, 10, -4 }, { 26814, 10, -4 }, { 9124, 10, -4 }, { 18948, 10, -4 }, { 31527, 10, -4 }, { 33229, 10, -4 }, { 9635, 10, -4 }, { -27413, 10, -4 }, { -1597, 10, -3 }, { 27066, 10, -4 }, { 33741, 10, -4 }, { 21945, 10, -4 }, { -26497, 10, -4 }, { -38714, 10, -4 }, { -37346, 10, -4 }, { -49565, 10, -4 }, { -48881, 10, -4 }, { -15519, 10, -4 }, { 20633, 10, -4 }, { 35634, 10, -4 }, { 9693, 10, -4 }, { 15953, 10, -4 }, { 11491, 10, -4 }, { -3103, 10, -4 }, { 42818, 10, -4 }, { 1032, 10, -4 }, { 21315, 10, -4 }, { 36363, 10, -4 }, { 2959, 10, -3 }, { 43319, 10, -4 }, { 22361, 10, -4 }, { -39408, 10, -4 }, { -3755, 10, -3 }, { -58541, 10, -4 }, { -57335, 10, -4 }, { -5846, 10, -4 }, { -16383, 10, -4 }, { -23194, 10, -4 } }, y { { -10432, 10, -4 }, { -11697, 10, -4 }, { 26777, 10, -4 }, { -6093, 10, -4 }, { 888, 10, -3 }, { 8031, 10, -4 }, { -29207, 10, -4 }, { 15219, 10, -4 }, { -33679, 10, -4 }, { -14727, 10, -4 }, { 14414, 10, -4 }, { 29135, 10, -4 }, { 5317, 10, -4 }, { 14798, 10, -4 }, { -32596, 10, -4 }, { 28331, 10, -4 }, { 3569, 10, -3 }, { -6788, 10, -4 }, { 9053, 10, -4 }, { -15542, 10, -4 }, { 297, 10, -4 }, { -12, 10, -1 }, { -23184, 10, -4 }, { -30402, 10, -4 }, { -3559, 10, -3 }, { -2793, 10, -3 }, { -44134, 10, -4 }, { -10388, 10, -4 }, { -1239, 10, -4 }, { 9531, 10, -4 }, { 35603, 10, -4 }, { -36561, 10, -4 }, { -38326, 10, -4 }, { -22196, 10, -4 }, { 3345, 10, -3 }, { 46526, 10, -4 }, { 18552, 10, -4 }, { -25249, 10, -4 }, { 3047, 10, -4 }, { -1881, 10, -3 }, { -24422, 10, -4 }, { -31325, 10, -4 }, { -23692, 10, -4 } }, z { { -11863, 10, -4 }, { -388, 10, -3 }, { 2096, 10, -4 }, { -206, 10, -3 }, { 18, 10, -3 }, { -1222, 10, -4 }, { -3801, 10, -4 }, { -126, 10, -4 }, { 85, 10, -2 }, { -3191, 10, -4 }, { -1525, 10, -4 }, { 686, 10, -4 }, { 1588, 10, -4 }, { 1235, 10, -4 }, { 21332, 10, -4 }, { -713, 10, -4 }, { 393, 10, -4 }, { -4966, 10, -4 }, { 858, 10, -3 }, { -4514, 10, -4 }, { 9031, 10, -4 }, { 2484, 10, -4 }, { -18242, 10, -4 }, { -1278, 10, -3 }, { -5103, 10, -4 }, { 9622, 10, -4 }, { 7103, 10, -4 }, { -2112, 10, -4 }, { -53, 10, -4 }, { -2335, 10, -4 }, { 156, 10, -3 }, { 2976, 10, -3 }, { 20588, 10, -4 }, { 23616, 10, -4 }, { -935, 10, -4 }, { 1025, 10, -4 }, { 13796, 10, -4 }, { -9345, 10, -4 }, { 14494, 10, -4 }, { 2847, 10, -4 }, { -23227, 10, -4 }, { -10967, 10, -4 }, { -2604, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000EE29B00000021" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 816628, 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 { 40599, 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 { "10616163 171 17984706876868993615", "1100329 8 18338232777939931626", "114674 6 18261116291788679442", "12107183 9 18054241938278496481", "12553582 1 18267578010130289102", "12788726 201 17614011694305311826", "13140716 1 18123464140413986952", "13533116 47 18342458192730348883", "13583140 156 18333729096660560815", "13785724 45 17839480898877135039", "138480 1 18339082584099731326", "14178342 30 17697861911043150625", "14790565 3 17907024228304154412", "14844126 61 17179954134612277474", "15042514 8 17762903160818106854", "15375462 189 18335984151727094542", "15403338 16 17825947027557420395", "17492 89 18411985767114958115", "19930381 70 18335422374416010899", "20291156 8 18266178335795822450", "20645477 70 18334851766377352521", "21421861 104 18409165506582771992", "2255824 54 18409732902133292876", "229767 44 15233545736715256698", "23559900 14 18411976957841764937", "314173 41 18339369547912874998", "3421961 26 18411421687395110584", "352729 6 17257648353682776924", "4283 87 18412258458456274103", "5104073 3 18271534168994246953", "7097593 13 18413388722186799165", "9709674 26 18336271248810448321" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44576, 10, -2 }, { 887, 10, -2 }, { 464, 10, -2 }, { 116, 10, -2 }, { 698, 10, -2 }, { 55, 10, -2 }, { 14, 10, -2 }, { 171, 10, -2 }, { 117, 10, -2 }, { -554, 10, -2 }, { 88, 10, -2 }, { 8, 10, -2 }, { 12, 10, -1 }, { -152, 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 { 942937, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2484, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 33, 99, 26, 59, 100, 44, 105, 21, 53, 77, 41, 102, 104, 13, 72, 103, 2, 97, 76, 43, 55, 98, 46, 10, 94, 91, 65, 62, 29, 96, 6, 28, 63, 83, 85, 58, 22, 70, 88, 42, 15, 5, 31, 68, 34, 50, 11, 89, 101, 78, 7, 86, 36, 69, 57, 54, 49, 23, 40, 79, 14, 19, 18, 45, 74, 35, 16, 80, 64, 25, 24, 3, 81, 52, 67, 84, 51, 39, 32, 17, 12, 61, 60, 20, 82, 56, 95, 47, 90, 1, 38, 30, 66, 27, 75, 71, 93, 73, 48, 37, 92, 4, 9, 87, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.36", "10 0.57", "11 -0.15", "12 -0.15", "13 0.09", "14 0.54", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.28", "28 0.37", "29 0.37", "3 -0.57", "30 0.15", "31 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "5 -0.55", "6 0.12", "7 0.06", "8 0.12" } }, { 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 { 8, 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 acceptor", "1 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "6 13 18 19 20 21 22 rings", "6 6 8 11 12 16 17 rings" } } }, count { heavy-atom 23, 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 4 } } }