PC-Compounds ::= { { id { id cid 56603739 }, 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 }, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 16, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 8, 23, 51, 23, 5, 6, 7, 24, 11, 25, 26, 8, 13, 10, 27, 10, 12, 14, 28, 29, 30, 17, 33, 15, 31, 32, 18, 34, 19, 35, 36, 22, 37, 38, 17, 20, 39, 40, 41, 19, 42, 43, 21, 44, 45, 23, 46, 47, 48, 49, 50 }, order { double, single, single, double, single, single, single, single, single, single, single, single, double, double, 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, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 7, below 24, parity any, type tetrahedral }, planar { left 6, ltop 4, lbottom 8, right 13, rtop 18, rbottom 34, parity same, type planar }, planar { left 11, ltop 5, lbottom 33, right 17, rtop 16, rbottom 41, parity any, type planar }, planar { left 18, ltop 13, lbottom 42, right 19, rtop 43, rbottom 14, parity opposite, 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 }, conformers { { x { { 32578, 10, -4 }, { 5671, 10, -4 }, { -12453, 10, -4 }, { 24205, 10, -4 }, { 14955, 10, -4 }, { 20374, 10, -4 }, { 38139, 10, -4 }, { 31881, 10, -4 }, { -38217, 10, -4 }, { 42564, 10, -4 }, { 12726, 10, -4 }, { -37266, 10, -4 }, { 9015, 10, -4 }, { -25258, 10, -4 }, { -50362, 10, -4 }, { -187, 10, -4 }, { 1131, 10, -4 }, { -22, 10, -2 }, { -13571, 10, -4 }, { -5475, 10, -4 }, { 3248, 10, -4 }, { -49349, 10, -4 }, { -2149, 10, -4 }, { 24648, 10, -4 }, { 5277, 10, -4 }, { 19252, 10, -4 }, { 4409, 10, -3 }, { -40964, 10, -4 }, { -46293, 10, -4 }, { 52157, 10, -4 }, { -29175, 10, -4 }, { -34823, 10, -4 }, { 216, 10, -2 }, { 7935, 10, -4 }, { -23055, 10, -4 }, { -26862, 10, -4 }, { -58518, 10, -4 }, { -52932, 10, -4 }, { 9427, 10, -4 }, { -7072, 10, -4 }, { -7926, 10, -4 }, { -1268, 10, -4 }, { -14734, 10, -4 }, { -15651, 10, -4 }, { -6353, 10, -4 }, { 405, 10, -3 }, { 13287, 10, -4 }, { -41498, 10, -4 }, { -47066, 10, -4 }, { -5882, 10, -3 }, { 2092, 10, -4 } }, y { { 2797, 10, -4 }, { 34161, 10, -4 }, { 42102, 10, -4 }, { -19355, 10, -4 }, { -15879, 10, -4 }, { -12638, 10, -4 }, { -14262, 10, -4 }, { -4226, 10, -4 }, { -23082, 10, -4 }, { -5821, 10, -4 }, { -1271, 10, -4 }, { -12422, 10, -4 }, { -135, 10, -2 }, { -31033, 10, -4 }, { -463, 10, -3 }, { 20087, 10, -4 }, { 5444, 10, -4 }, { -2166, 10, -3 }, { -22491, 10, -4 }, { 28364, 10, -4 }, { 27561, 10, -4 }, { 6243, 10, -4 }, { 3551, 10, -3 }, { -30229, 10, -4 }, { -20881, 10, -4 }, { -20146, 10, -4 }, { -17252, 10, -4 }, { -18313, 10, -4 }, { -30092, 10, -4 }, { -954, 10, -4 }, { -5379, 10, -4 }, { -17191, 10, -4 }, { 4283, 10, -4 }, { -781, 10, -3 }, { -36567, 10, -4 }, { -38535, 10, -4 }, { -1147, 10, -3 }, { -34, 10, -4 }, { 24265, 10, -4 }, { 21234, 10, -4 }, { 143, 10, -4 }, { -27959, 10, -4 }, { -16674, 10, -4 }, { 25056, 10, -4 }, { 38839, 10, -4 }, { 17162, 10, -4 }, { 31313, 10, -4 }, { 13446, 10, -4 }, { 1963, 10, -4 }, { 11673, 10, -4 }, { 39147, 10, -4 } }, z { { -19282, 10, -4 }, { -22721, 10, -4 }, { -11623, 10, -4 }, { 766, 10, -3 }, { 19278, 10, -4 }, { -5185, 10, -4 }, { 1004, 10, -3 }, { -9372, 10, -4 }, { -9303, 10, -4 }, { 655, 10, -4 }, { 22011, 10, -4 }, { 1653, 10, -4 }, { -12198, 10, -4 }, { -11215, 10, -4 }, { 2947, 10, -4 }, { 24353, 10, -4 }, { 21332, 10, -4 }, { -8174, 10, -4 }, { -15242, 10, -4 }, { 12559, 10, -4 }, { -5, 10, -4 }, { 13527, 10, -4 }, { -11695, 10, -4 }, { 6304, 10, -4 }, { 18362, 10, -4 }, { 2846, 10, -3 }, { 18569, 10, -4 }, { -18799, 10, -4 }, { -6855, 10, -4 }, { 219, 10, -4 }, { -607, 10, -4 }, { 11222, 10, -4 }, { 25008, 10, -4 }, { -21401, 10, -4 }, { -2004, 10, -4 }, { -19052, 10, -4 }, { 5563, 10, -4 }, { -6668, 10, -4 }, { 27586, 10, -4 }, { 32812, 10, -4 }, { 185, 10, -2 }, { 577, 10, -4 }, { -2436, 10, -3 }, { 10098, 10, -4 }, { 15705, 10, -4 }, { -3339, 10, -4 }, { 2277, 10, -4 }, { 11012, 10, -4 }, { 2334, 10, -3 }, { 14304, 10, -4 }, { -30373, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035FB45B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 157723, 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 { 40655, 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 { "11421498 54 18187919547743674466", "12422481 6 17842808248711240568", "14251757 17 16122500389935084241", "144659 39 17244992528323898989", "15210252 30 18341345468976165886", "17357779 13 16415488146404461042", "18336668 15 18272370931470360337", "18769570 83 18340764961639608698", "20600515 1 18131071558176610214", "21304303 64 18116431647200576348", "22121540 332 16271636901701858464", "35225 105 17541901370868955267", "4409770 3 17981865480845506259", "4918855 1 17405466615385565555", "5283178 26 18130497553583848301", "6786 2 9241080097249444026" } }, { 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 }, { 753, 10, -2 }, { 48, 10, -1 }, { 242, 10, -2 }, { 657, 10, -2 }, { 496, 10, -2 }, { -42, 10, -2 }, { -471, 10, -2 }, { -83, 10, -2 }, { 218, 10, -2 }, { 254, 10, -2 }, { -77, 10, -2 }, { 138, 10, -2 }, { -134, 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 { 902036, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2701, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 49, 13, 114, 117, 94, 135, 16, 29, 64, 134, 48, 17, 42, 116, 141, 95, 2, 120, 40, 46, 6, 20, 47, 96, 81, 75, 28, 70, 60, 80, 26, 129, 78, 123, 36, 3, 71, 23, 58, 25, 98, 77, 38, 115, 131, 127, 108, 54, 86, 97, 99, 5, 32, 105, 31, 107, 126, 122, 130, 102, 50, 124, 93, 83, 43, 110, 103, 15, 101, 138, 51, 100, 139, 41, 112, 104, 140, 11, 89, 52, 22, 128, 84, 111, 30, 109, 67, 10, 12, 57, 121, 8, 92, 136, 59, 106, 7, 74, 85, 88, 39, 37, 87, 62, 56, 69, 76, 27, 125, 53, 18, 63, 9, 4, 66, 132, 133, 65, 34, 91, 137, 55, 82, 19, 118, 72, 44, 79, 113, 33, 61, 14, 68, 90, 45, 35, 21, 73, 24, 119 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.57", "10 -0.14", "11 -0.29", "13 -0.15", "14 0.14", "16 0.14", "17 -0.29", "18 -0.15", "19 -0.29", "2 -0.65", "21 0.06", "23 0.66", "27 0.15", "3 -0.57", "30 0.15", "33 0.15", "34 0.15", "4 0.28", "41 0.15", "42 0.15", "43 0.15", "5 0.14", "51 0.5", "6 -0.12", "7 -0.29", "8 0.54" } }, { 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 { 112, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 22 hydrophobe", "1 3 acceptor", "3 2 3 23 anion", "4 16 17 20 21 hydrophobe", "5 4 6 7 8 10 rings", "5 9 12 14 15 19 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 3, bond-chiral-def 2, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 46 } } }