PC-Compounds ::= { { id { id cid 51692888 }, 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 }, element { o, o, o, o, o, 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, h, h, h, h, h }, charge { { aid 4, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 11, 45, 14, 47, 15, 48, 20, 20, 7, 8, 24, 25, 9, 26, 27, 10, 28, 29, 11, 30, 31, 12, 32, 33, 13, 34, 16, 35, 36, 17, 38, 15, 17, 37, 18, 39, 20, 41, 42, 40, 19, 43, 44, 21, 46, 22, 49, 23, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, single, double, single, single, 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, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 13, bottom 9, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 17, bottom 15, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 18, bottom 14, below 39, parity counterclockwise, type tetrahedral }, planar { left 13, ltop 11, lbottom 38, right 17, rtop 40, rbottom 14, parity opposite, type planar }, planar { left 19, ltop 18, lbottom 46, right 21, rtop 22, rbottom 49, parity same, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { -46325, 10, -4 }, { -44447, 10, -4 }, { -17516, 10, -4 }, { 6719, 10, -3 }, { 58678, 10, -4 }, { -3181, 10, -4 }, { -1436, 10, -3 }, { 9798, 10, -4 }, { -2733, 10, -3 }, { 20683, 10, -4 }, { -34243, 10, -4 }, { 335, 10, -2 }, { -37658, 10, -4 }, { -36402, 10, -4 }, { -24598, 10, -4 }, { 44583, 10, -4 }, { -33408, 10, -4 }, { -14562, 10, -4 }, { -5269, 10, -4 }, { 58104, 10, -4 }, { 808, 10, -3 }, { 16994, 10, -4 }, { 21687, 10, -4 }, { -647, 10, -3 }, { -1141, 10, -4 }, { -10886, 10, -4 }, { -16341, 10, -4 }, { 7642, 10, -4 }, { 13512, 10, -4 }, { -25368, 10, -4 }, { -34361, 10, -4 }, { 17016, 10, -4 }, { 22866, 10, -4 }, { -27896, 10, -4 }, { 31335, 10, -4 }, { 36975, 10, -4 }, { -42653, 10, -4 }, { -43957, 10, -4 }, { -28414, 10, -4 }, { -27262, 10, -4 }, { 4135, 10, -3 }, { 46428, 10, -4 }, { -19899, 10, -4 }, { -8898, 10, -4 }, { -504, 10, -2 }, { -10044, 10, -4 }, { -52406, 10, -4 }, { -13909, 10, -4 }, { 13182, 10, -4 }, { 11894, 10, -4 }, { 25661, 10, -4 }, { 27315, 10, -4 }, { 2817, 10, -3 }, { 13217, 10, -4 } }, y { { -29227, 10, -4 }, { 22006, 10, -4 }, { 16424, 10, -4 }, { -3054, 10, -4 }, { -5186, 10, -4 }, { -25915, 10, -4 }, { -29388, 10, -4 }, { -21557, 10, -4 }, { -33956, 10, -4 }, { -17314, 10, -4 }, { -23507, 10, -4 }, { -13081, 10, -4 }, { -10761, 10, -4 }, { 14622, 10, -4 }, { 23465, 10, -4 }, { -9179, 10, -4 }, { 1333, 10, -4 }, { 26208, 10, -4 }, { 3751, 10, -3 }, { -5394, 10, -4 }, { 37039, 10, -4 }, { 25108, 10, -4 }, { 23804, 10, -4 }, { -17801, 10, -4 }, { -34586, 10, -4 }, { -37478, 10, -4 }, { -20803, 10, -4 }, { -13183, 10, -4 }, { -29796, 10, -4 }, { -42952, 10, -4 }, { -37213, 10, -4 }, { -9012, 10, -4 }, { -25649, 10, -4 }, { -2149, 10, -3 }, { -4629, 10, -4 }, { -21306, 10, -4 }, { 12849, 10, -4 }, { -11549, 10, -4 }, { 32852, 10, -4 }, { 1802, 10, -4 }, { -796, 10, -4 }, { -17602, 10, -4 }, { 29197, 10, -4 }, { 17162, 10, -4 }, { -22715, 10, -4 }, { 47177, 10, -4 }, { 16742, 10, -4 }, { 8236, 10, -4 }, { 46351, 10, -4 }, { 15917, 10, -4 }, { 26136, 10, -4 }, { 32664, 10, -4 }, { 1513, 10, -3 }, { 22576, 10, -4 } }, z { { -1149, 10, -3 }, { -6032, 10, -4 }, { 18032, 10, -4 }, { -8488, 10, -4 }, { 12594, 10, -4 }, { -61, 10, -3 }, { 9244, 10, -4 }, { 6275, 10, -4 }, { 2485, 10, -4 }, { -3637, 10, -4 }, { -6419, 10, -4 }, { 3595, 10, -4 }, { 816, 10, -4 }, { 3243, 10, -4 }, { 7732, 10, -4 }, { -6146, 10, -4 }, { -3169, 10, -4 }, { -3561, 10, -4 }, { -65, 10, -4 }, { -8, 10, -4 }, { 119, 10, -3 }, { -592, 10, -4 }, { -14993, 10, -4 }, { -72, 10, -2 }, { -7009, 10, -4 }, { 15793, 10, -4 }, { 15769, 10, -4 }, { 1303, 10, -3 }, { 12492, 10, -4 }, { -3497, 10, -4 }, { 10274, 10, -4 }, { -979, 10, -3 }, { -10421, 10, -4 }, { -15122, 10, -4 }, { 10244, 10, -4 }, { 9969, 10, -4 }, { 12094, 10, -4 }, { 9639, 10, -4 }, { 11918, 10, -4 }, { -12145, 10, -4 }, { -12357, 10, -4 }, { -12942, 10, -4 }, { -12663, 10, -4 }, { -6011, 10, -4 }, { -17457, 10, -4 }, { 1467, 10, -4 }, { -7924, 10, -4 }, { 14226, 10, -4 }, { 3598, 10, -4 }, { 2491, 10, -4 }, { 6041, 10, -4 }, { -18124, 10, -4 }, { -16167, 10, -4 }, { -21828, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0314C55800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 185303, 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 { 50803, 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 { "10087517 78 18412257355319579090", "10429389 16 17842297878006608102", "10864689 126 18123469367843107044", "1100329 8 18410296904364355061", "11135609 187 17976530621181060773", "12038231 1 18410012130689113865", "13122387 1 17833271913485270785", "13615921 28 18341040908771565061", "13773456 30 16890023905052461484", "14647877 51 18268989963617811024", "14765038 42 18056495957888777049", "18336668 15 18114185258845049076", "19930381 70 17257372371721467219", "20765182 5 18410576167448667676", "3052486 1 18335695032014344738", "373842 8 18122337141549612512", "463206 1 18409455794790708321", "5047190 69 18341321250731536112", "59567204 34 18409735067155538732" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44398, 10, -2 }, { 115, 10, -1 }, { 57, 10, -1 }, { 109, 10, -2 }, { 1689, 10, -2 }, { 224, 10, -2 }, { 8, 10, -2 }, { -508, 10, -2 }, { -141, 10, -2 }, { -427, 10, -2 }, { -2, 10, -2 }, { 9, 10, -2 }, { 11, 10, -2 }, { -112, 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 { 837696, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2737, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 86, 62, 48, 95, 30, 5, 90, 78, 66, 43, 56, 77, 36, 42, 54, 74, 16, 68, 84, 18, 98, 39, 50, 55, 13, 100, 12, 11, 80, 58, 28, 19, 87, 57, 75, 70, 65, 99, 45, 71, 79, 37, 4, 24, 91, 35, 53, 93, 73, 88, 25, 49, 7, 97, 69, 29, 63, 9, 6, 46, 17, 82, 34, 8, 38, 3, 96, 23, 64, 40, 32, 83, 44, 72, 47, 92, 41, 60, 27, 76, 61, 26, 33, 14, 67, 31, 22, 85, 10, 51, 94, 81, 15, 21, 89, 59, 52, 20, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.68", "11 0.42", "13 -0.29", "14 0.42", "15 0.28", "16 -0.11", "17 -0.29", "18 0.14", "19 -0.29", "2 -0.68", "20 0.91", "21 -0.29", "22 0.14", "3 -0.68", "38 0.15", "4 -0.9", "40 0.15", "45 0.4", "46 0.15", "47 0.4", "48 0.4", "49 0.15", "5 -0.9" } }, { 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 { 14, 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 { "10", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 23 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 20 anion" } } }, count { heavy-atom 23, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }