PC-Compounds ::= { { id { id cid 60188826 }, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, element { o, o, o, n, n, c, c, c, c, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 29 }, aid2 { 10, 14, 45, 28, 29, 7, 8, 10, 17, 7, 8, 13, 30, 14, 31, 17, 32, 10, 11, 12, 33, 15, 34, 35, 16, 36, 37, 18, 19, 38, 39, 16, 40, 41, 42, 43, 20, 21, 22, 44, 23, 46, 24, 25, 23, 47, 48, 26, 49, 27, 50, 28, 51, 28, 52, 53, 54, 55 }, order { double, single, single, single, single, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 13, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 4, top 6, bottom 14, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 17, bottom 6, below 32, parity counterclockwise, type tetrahedral } }, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 38867, 10, -4 }, { 4164, 10, -4 }, { -55794, 10, -4 }, { 19371, 10, -4 }, { 11142, 10, -4 }, { -647, 10, -4 }, { 10687, 10, -4 }, { 8609, 10, -4 }, { 40314, 10, -4 }, { 32934, 10, -4 }, { 50382, 10, -4 }, { 48461, 10, -4 }, { -6522, 10, -4 }, { 15165, 10, -4 }, { 63738, 10, -4 }, { 62866, 10, -4 }, { 10015, 10, -4 }, { -20214, 10, -4 }, { 2152, 10, -4 }, { -25232, 10, -4 }, { -29406, 10, -4 }, { -2867, 10, -4 }, { -16558, 10, -4 }, { -32426, 10, -4 }, { -3525, 10, -3 }, { -41291, 10, -4 }, { -44116, 10, -4 }, { -47136, 10, -4 }, { -61408, 10, -4 }, { -8378, 10, -4 }, { 9516, 10, -4 }, { 686, 10, -3 }, { 33442, 10, -4 }, { 50811, 10, -4 }, { 47991, 10, -4 }, { 47876, 10, -4 }, { 44884, 10, -4 }, { 22819, 10, -4 }, { 19529, 10, -4 }, { 6474, 10, -3 }, { 72222, 10, -4 }, { 64748, 10, -4 }, { 70103, 10, -4 }, { 12843, 10, -4 }, { 7384, 10, -4 }, { -35876, 10, -4 }, { 3877, 10, -4 }, { -20465, 10, -4 }, { -2795, 10, -3 }, { -32989, 10, -4 }, { -43605, 10, -4 }, { -48292, 10, -4 }, { -68047, 10, -4 }, { -67575, 10, -4 }, { -53698, 10, -4 } }, y { { -1187, 10, -4 }, { -5486, 10, -4 }, { 2825, 10, -3 }, { 4497, 10, -4 }, { -17407, 10, -4 }, { 1033, 10, -4 }, { 5941, 10, -4 }, { 3193, 10, -4 }, { 12789, 10, -4 }, { 4702, 10, -4 }, { 4077, 10, -4 }, { 23836, 10, -4 }, { -13042, 10, -4 }, { -3167, 10, -4 }, { 6979, 10, -4 }, { 21818, 10, -4 }, { -8232, 10, -4 }, { -14983, 10, -4 }, { -23965, 10, -4 }, { -27846, 10, -4 }, { -3786, 10, -4 }, { -3683, 10, -3 }, { -3877, 10, -3 }, { 2893, 10, -4 }, { 305, 10, -4 }, { 1366, 10, -3 }, { 11073, 10, -4 }, { 1775, 10, -3 }, { 31904, 10, -4 }, { 8846, 10, -4 }, { 16398, 10, -4 }, { 12604, 10, -4 }, { 17447, 10, -4 }, { 7214, 10, -4 }, { -6605, 10, -4 }, { 23302, 10, -4 }, { 33785, 10, -4 }, { 1855, 10, -4 }, { -12684, 10, -4 }, { 1202, 10, -4 }, { 4571, 10, -4 }, { 27662, 10, -4 }, { 24942, 10, -4 }, { -23059, 10, -4 }, { -11118, 10, -4 }, { -29551, 10, -4 }, { -45343, 10, -4 }, { -48787, 10, -4 }, { -164, 10, -4 }, { -4795, 10, -4 }, { 18824, 10, -4 }, { 13724, 10, -4 }, { 40429, 10, -4 }, { 23856, 10, -4 }, { 35261, 10, -4 } }, z { { -14865, 10, -4 }, { 27251, 10, -4 }, { 1824, 10, -4 }, { -4155, 10, -4 }, { -29518, 10, -4 }, { -174, 10, -3 }, { 735, 10, -3 }, { -1377, 10, -3 }, { 4386, 10, -4 }, { -5843, 10, -4 }, { 11913, 10, -4 }, { -2437, 10, -4 }, { 468, 10, -4 }, { 18547, 10, -4 }, { 5219, 10, -4 }, { 214, 10, -3 }, { -22505, 10, -4 }, { 2291, 10, -4 }, { 622, 10, -4 }, { 4271, 10, -4 }, { 2169, 10, -4 }, { 2599, 10, -4 }, { 4423, 10, -4 }, { 14037, 10, -4 }, { -9817, 10, -4 }, { 1392, 10, -3 }, { -9936, 10, -4 }, { 1932, 10, -4 }, { -10776, 10, -4 }, { -2016, 10, -4 }, { 10458, 10, -4 }, { -19122, 10, -4 }, { 115, 10, -2 }, { 22417, 10, -4 }, { 11734, 10, -4 }, { -13373, 10, -4 }, { 438, 10, -4 }, { 24559, 10, -4 }, { 15502, 10, -4 }, { -4041, 10, -4 }, { 11689, 10, -4 }, { 11226, 10, -4 }, { -5444, 10, -4 }, { -948, 10, -4 }, { 34495, 10, -4 }, { 5709, 10, -4 }, { 2672, 10, -4 }, { 5951, 10, -4 }, { 23465, 10, -4 }, { -19153, 10, -4 }, { 23196, 10, -4 }, { -19588, 10, -4 }, { -9005, 10, -4 }, { -14919, 10, -4 }, { -17794, 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 "0396689A00000001" }, { 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 { 1044716, 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 { 45674, 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 { "105312 117 18409449197862768911", "10675989 125 17978794502457694233", "11049842 53 18116178660789758078", "11135609 201 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19 14332848287632438570", "4144715 1 18192719058449800664", "56616090 46 18411705374406442934", "57527295 17 16486977241886418107", "6327066 14 18334569127802426797", "6371380 46 18337963268810835694", "7226269 152 18273497879486860752", "7808743 9 18408881854406042001", "9862522 239 17676757717466683287", "9981440 41 17918279769939199030" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56924, 10, -2 }, { 129, 10, -1 }, { 368, 10, -2 }, { 185, 10, -2 }, { 706, 10, -2 }, { 217, 10, -2 }, { 45, 10, -2 }, { -1564, 10, -2 }, { -8, 10, -1 }, { -437, 10, -2 }, { 8, 10, -2 }, { 36, 10, -2 }, { 4, 10, -1 }, { 9, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1237034, 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 { 31, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 3, 4, 2 } } } } }, 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 { "32", "1 -0.57", "10 0.57", "13 -0.11", "14 0.28", "17 0.38", "19 -0.15", "2 -0.68", "20 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.08", "29 0.28", "3 -0.36", "4 -0.51", "44 0.15", "45 0.4", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.56", "50 0.15", "51 0.15", "52 0.15", "6 0.11", "7 0.22", "8 0.41", "9 0.06" } }, { 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 { 78, 10, -1 } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 5 acceptor", "4 4 6 7 8 rings", "5 9 11 12 15 16 rings", "6 13 18 19 20 22 23 rings", "6 21 24 25 26 27 28 rings" } } }, count { heavy-atom 29, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }