PC-Compounds ::= { { id { id cid 59870936 }, 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 }, element { o, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23 }, aid2 { 4, 5, 11, 44, 11, 5, 6, 24, 8, 25, 7, 26, 27, 9, 28, 29, 10, 30, 11, 31, 32, 12, 33, 17, 34, 14, 15, 35, 36, 16, 37, 38, 18, 39, 40, 19, 41, 42, 20, 43, 21, 45, 46, 47, 48, 23, 49, 22, 50, 23, 51, 52, 53 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 24, parity any, type tetrahedral }, tetrahedral { center 5, above 1, top 4, bottom 8, below 25, parity any, type tetrahedral }, planar { left 8, ltop 5, lbottom 30, right 10, rtop 33, rbottom 12, parity opposite, type planar }, planar { left 12, ltop 10, lbottom 34, right 17, rtop 43, rbottom 20, parity opposite, type planar }, planar { left 18, ltop 15, lbottom 45, right 21, rtop 22, rbottom 50, parity same, type planar }, planar { left 20, ltop 17, lbottom 49, right 23, rtop 22, rbottom 53, 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 }, conformers { { x { { 50277, 10, -4 }, { 45077, 10, -4 }, { 48129, 10, -4 }, { 5004, 10, -3 }, { 38991, 10, -4 }, { 60529, 10, -4 }, { 56446, 10, -4 }, { 25648, 10, -4 }, { 52766, 10, -4 }, { 16295, 10, -4 }, { 48531, 10, -4 }, { 3336, 10, -4 }, { -68476, 10, -4 }, { -64719, 10, -4 }, { -56299, 10, -4 }, { -76551, 10, -4 }, { -5961, 10, -4 }, { -44714, 10, -4 }, { -72933, 10, -4 }, { -18934, 10, -4 }, { -32014, 10, -4 }, { -27224, 10, -4 }, { -28239, 10, -4 }, { 48581, 10, -4 }, { 38622, 10, -4 }, { 63347, 10, -4 }, { 6956, 10, -3 }, { 4791, 10, -3 }, { 64689, 10, -4 }, { 23473, 10, -4 }, { 61373, 10, -4 }, { 44368, 10, -4 }, { 18465, 10, -4 }, { 1281, 10, -4 }, { -72607, 10, -4 }, { -7629, 10, -3 }, { -569, 10, -2 }, { -6054, 10, -3 }, { -53211, 10, -4 }, { -59665, 10, -4 }, { -84483, 10, -4 }, { -80719, 10, -4 }, { -3694, 10, -4 }, { 42294, 10, -4 }, { -47046, 10, -4 }, { -69083, 10, -4 }, { -81748, 10, -4 }, { -65284, 10, -4 }, { -21179, 10, -4 }, { -24729, 10, -4 }, { -16897, 10, -4 }, { -32516, 10, -4 }, { -37693, 10, -4 } }, y { { 31181, 10, -4 }, { -33662, 10, -4 }, { -32388, 10, -4 }, { 17245, 10, -4 }, { 23617, 10, -4 }, { 916, 10, -3 }, { -5426, 10, -4 }, { 24783, 10, -4 }, { -12921, 10, -4 }, { 15157, 10, -4 }, { -27157, 10, -4 }, { 168, 10, -2 }, { -12039, 10, -4 }, { 2647, 10, -4 }, { -21184, 10, -4 }, { 12229, 10, -4 }, { 7129, 10, -4 }, { -18958, 10, -4 }, { 26801, 10, -4 }, { 8777, 10, -4 }, { -16149, 10, -4 }, { -1474, 10, -3 }, { -903, 10, -4 }, { 14786, 10, -4 }, { 21657, 10, -4 }, { 13659, 10, -4 }, { 9308, 10, -4 }, { -561, 10, -3 }, { -10591, 10, -4 }, { 34376, 10, -4 }, { -13166, 10, -4 }, { -8012, 10, -4 }, { 5578, 10, -4 }, { 26391, 10, -4 }, { -13318, 10, -4 }, { -14984, 10, -4 }, { 5635, 10, -4 }, { 3815, 10, -4 }, { -20597, 10, -4 }, { -31527, 10, -4 }, { 9351, 10, -4 }, { 11249, 10, -4 }, { -2334, 10, -4 }, { -42903, 10, -4 }, { -19746, 10, -4 }, { 28223, 10, -4 }, { 33168, 10, -4 }, { 30151, 10, -4 }, { 18319, 10, -4 }, { -14649, 10, -4 }, { -18407, 10, -4 }, { -21666, 10, -4 }, { 1414, 10, -4 } }, z { { 2329, 10, -4 }, { -13211, 10, -4 }, { 9258, 10, -4 }, { -1014, 10, -4 }, { 69, 10, -2 }, { 5628, 10, -4 }, { 8198, 10, -4 }, { 731, 10, -4 }, { -4616, 10, -4 }, { 52, 10, -3 }, { -1791, 10, -4 }, { -5675, 10, -4 }, { 3588, 10, -4 }, { 1394, 10, -4 }, { 1793, 10, -4 }, { 2932, 10, -4 }, { -5846, 10, -4 }, { 11143, 10, -4 }, { 502, 10, -4 }, { -12049, 10, -4 }, { 7837, 10, -4 }, { -6334, 10, -4 }, { -12219, 10, -4 }, { -11446, 10, -4 }, { 17569, 10, -4 }, { 15233, 10, -4 }, { -593, 10, -4 }, { 15094, 10, -4 }, { 13268, 10, -4 }, { -3918, 10, -4 }, { -11385, 10, -4 }, { -9642, 10, -4 }, { 5187, 10, -4 }, { -10377, 10, -4 }, { 13667, 10, -4 }, { -3516, 10, -4 }, { 8474, 10, -4 }, { -8676, 10, -4 }, { -8688, 10, -4 }, { 3273, 10, -4 }, { -4071, 10, -4 }, { 13027, 10, -4 }, { -1029, 10, -4 }, { -11452, 10, -4 }, { 21746, 10, -4 }, { -9645, 10, -4 }, { 1734, 10, -4 }, { 7578, 10, -4 }, { -16738, 10, -4 }, { 15762, 10, -4 }, { -6767, 10, -4 }, { -12989, 10, -4 }, { -1709, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03918ED800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 16709, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30505, 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 { "10580692 12 18410856573063028097", "10864689 126 18336557031724831086", "12047536 79 17846500288329967544", "13533116 47 18272372013981460584", "15352257 5 18260265269699012047", "20554085 129 14907908175837737543", "439807 62 17968093089176255090", "6299153 45 18341056237879596401" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 2317, 10, -2 }, { 407, 10, -2 }, { 104, 10, -2 }, { 1813, 10, -2 }, { 116, 10, -2 }, { -12, 10, -2 }, { 28, 10, -2 }, { 442, 10, -2 }, { -434, 10, -2 }, { 17, 10, -2 }, { -5, 10, -2 }, { 34, 10, -2 }, { 146, 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 { 875269, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2766, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 38, 101, 6, 25, 91, 47, 14, 71, 41, 9, 105, 108, 59, 87, 12, 75, 78, 5, 31, 81, 86, 16, 49, 116, 67, 94, 15, 89, 54, 46, 2, 85, 106, 70, 7, 80, 23, 120, 95, 30, 8, 90, 102, 65, 61, 118, 55, 17, 33, 48, 42, 98, 76, 112, 29, 45, 57, 27, 62, 40, 110, 100, 96, 60, 50, 83, 127, 19, 36, 4, 18, 128, 119, 35, 10, 103, 84, 53, 74, 51, 11, 21, 3, 22, 93, 79, 56, 20, 28, 99, 104, 129, 115, 68, 26, 39, 13, 92, 63, 109, 123, 107, 97, 124, 114, 72, 77, 121, 24, 111, 34, 88, 125, 113, 69, 73, 58, 64, 122, 126, 52, 37, 82, 43, 117, 66, 32, 44 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.3", "10 -0.15", "11 0.66", "12 -0.15", "15 0.14", "17 -0.15", "18 -0.29", "2 -0.65", "20 -0.15", "21 -0.29", "22 0.28", "23 -0.29", "24 0.1", "25 0.1", "3 -0.57", "30 0.15", "33 0.15", "34 0.15", "4 -0.05", "43 0.15", "44 0.5", "45 0.15", "49 0.15", "5 0.09", "50 0.15", "53 0.15", "6 0.09", "8 -0.19", "9 0.06" } }, { 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 { 136, 10, -1 } }, { 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 { "6", "1 1 acceptor", "1 19 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 11 anion", "5 13 14 15 16 18 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }