PC-Compounds ::= { { id { id cid 65276856 }, 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 }, element { s, f, f, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 7, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 15, 15, 16, 16, 17, 17 }, aid2 { 6, 13, 14, 18, 9, 13, 28, 8, 13, 8, 8, 10, 11, 19, 12, 20, 21, 22, 23, 24, 25, 26, 27, 14, 15, 16, 17, 29, 18, 30, 18, 31 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { 23985, 10, -4 }, { -676, 10, -3 }, { -46808, 10, -4 }, { 2296, 10, -4 }, { 17514, 10, -4 }, { 3428, 10, -3 }, { 35895, 10, -4 }, { 29149, 10, -4 }, { -6868, 10, -4 }, { 272, 10, -2 }, { 40809, 10, -4 }, { -17459, 10, -4 }, { 13547, 10, -4 }, { -1684, 10, -3 }, { -27993, 10, -4 }, { -26754, 10, -4 }, { -37907, 10, -4 }, { -37287, 10, -4 }, { 44859, 10, -4 }, { -11595, 10, -4 }, { -1495, 10, -4 }, { 18187, 10, -4 }, { 3281, 10, -3 }, { 24018, 10, -4 }, { 324, 10, -2 }, { 47422, 10, -4 }, { 46369, 10, -4 }, { 98, 10, -4 }, { -28587, 10, -4 }, { -26272, 10, -4 }, { -46108, 10, -4 } }, y { { 22113, 10, -4 }, { -13305, 10, -4 }, { -14528, 10, -4 }, { 20866, 10, -4 }, { 2301, 10, -4 }, { 8948, 10, -4 }, { -13226, 10, -4 }, { -226, 10, -4 }, { 1491, 10, -3 }, { -25172, 10, -4 }, { -1582, 10, -3 }, { 7086, 10, -4 }, { 14433, 10, -4 }, { -6848, 10, -4 }, { 13717, 10, -4 }, { -14149, 10, -4 }, { 6417, 10, -4 }, { -7517, 10, -4 }, { -13309, 10, -4 }, { 22902, 10, -4 }, { 8785, 10, -4 }, { -26116, 10, -4 }, { -34551, 10, -4 }, { -23839, 10, -4 }, { -16364, 10, -4 }, { -7745, 10, -4 }, { -25235, 10, -4 }, { 30235, 10, -4 }, { 24569, 10, -4 }, { -24995, 10, -4 }, { 11576, 10, -4 } }, z { { -11452, 10, -4 }, { 12903, 10, -4 }, { -12268, 10, -4 }, { 4655, 10, -4 }, { 2958, 10, -4 }, { -12309, 10, -4 }, { -2545, 10, -4 }, { -4111, 10, -4 }, { 14137, 10, -4 }, { -7151, 10, -4 }, { 119, 10, -2 }, { 7136, 10, -4 }, { -201, 10, -4 }, { 6877, 10, -4 }, { 842, 10, -4 }, { 322, 10, -4 }, { -5717, 10, -4 }, { -5975, 10, -4 }, { -8907, 10, -4 }, { 19984, 10, -4 }, { 21486, 10, -4 }, { -991, 10, -4 }, { -648, 10, -3 }, { -17549, 10, -4 }, { 18904, 10, -4 }, { 15229, 10, -4 }, { 12482, 10, -4 }, { 1383, 10, -4 }, { 972, 10, -4 }, { 12, 10, -3 }, { -10621, 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 "03E40BB800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 257021, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 30677, 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 { "10062212 137 18342174432440620547", "116883 192 18192152590554225580", "12363563 72 17489591168553148081", "12553582 1 18266761124582966184", "12670545 2 17896314723319491458", "128993 33 7781504881033324502", "13083527 12 18262223466313435288", "13897977 13 9007052466081527571", "17492 89 18412268328423515423", "17834072 14 18271796900569919632", "18186145 218 16732985331717156033", "192875 21 18408318865650020482", "200 152 18272370884014703854", "20626108 58 18335405855960831730", "20645477 70 18334582373048602506", "21503847 285 8935010286697283188", "21864079 5 11458718226055969886", "23419403 2 17978470288345765144", "23557571 272 17632296722645452602", "23559900 14 18342450439945556432", "251288 83 16558742443072105808", "2637199 183 9367054606435021434", "2748010 2 17185042107115167481", "3004659 81 18409448068138612086", "463206 1 18129654330939254191", "5161694 15 17530683203701275293", "5262128 65 18268729250238390662", "633830 44 17530684295166651057", "9709674 26 18408893935858843090", "9882013 296 11023817379693938913" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 34479, 10, -2 }, { 832, 10, -2 }, { 256, 10, -2 }, { 124, 10, -2 }, { 168, 10, -2 }, { 0, 10, 0 }, { -1, 10, -1 }, { -369, 10, -2 }, { 227, 10, -2 }, { -148, 10, -2 }, { 31, 10, -2 }, { -16, 10, -2 }, { 3, 10, -2 }, { -114, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 712816, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2014, 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 { 1, 4, 41, 92, 63, 111, 15, 125, 5, 127, 99, 72, 12, 129, 42, 84, 26, 87, 126, 52, 25, 47, 73, 32, 117, 38, 6, 54, 79, 98, 119, 13, 64, 7, 83, 48, 86, 8, 109, 128, 21, 121, 43, 89, 85, 96, 68, 110, 60, 107, 71, 104, 120, 22, 18, 46, 17, 49, 27, 123, 132, 53, 44, 50, 24, 80, 37, 112, 11, 77, 78, 23, 105, 69, 90, 101, 45, 51, 108, 30, 65, 19, 118, 102, 124, 95, 91, 70, 20, 36, 81, 75, 66, 3, 62, 58, 61, 31, 33, 115, 76, 88, 94, 131, 74, 2, 67, 82, 56, 122, 10, 103, 106, 39, 9, 93, 130, 59, 113, 14, 116, 57, 40, 55, 35, 100, 97, 16, 114, 28, 34, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "20", "1 0.18", "12 -0.14", "13 0.46", "14 0.19", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.19", "2 -0.19", "28 0.4", "29 0.15", "3 -0.19", "30 0.15", "31 0.15", "4 -0.85", "5 -0.57", "6 -0.51", "7 0.18", "8 0.34", "9 0.51" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "6", "1 4 donor", "3 4 5 13 cation", "3 5 6 8 cation", "3 7 10 11 hydrophobe", "5 1 5 6 8 13 rings", "6 12 14 15 16 17 18 rings" } } }, count { heavy-atom 18, 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 3 } } }