PC-Compounds ::= { { id { id cid 445641 }, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 6, 51, 21, 55, 21, 5, 6, 22, 23, 7, 24, 25, 11, 26, 12, 27, 28, 9, 10, 29, 30, 13, 31, 32, 14, 33, 34, 17, 35, 36, 16, 37, 38, 15, 39, 40, 18, 41, 42, 19, 43, 44, 20, 45, 46, 18, 47, 48, 21, 49, 50, 52, 53, 54 }, order { 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, 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 } }, stereo { tetrahedral { center 6, above 1, top 11, bottom 4, below 26, parity counterclockwise, type tetrahedral }, planar { left 17, ltop 11, lbottom 47, right 18, rtop 48, 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, 52, 53, 54, 55 }, conformers { { x { { 9633, 10, -4 }, { 12871, 10, -4 }, { 7469, 10, -4 }, { 8514, 10, -4 }, { 18292, 10, -4 }, { 10638, 10, -4 }, { 33199, 10, -4 }, { -33202, 10, -4 }, { -37022, 10, -4 }, { -41099, 10, -4 }, { 625, 10, -4 }, { 36734, 10, -4 }, { -34446, 10, -4 }, { -3711, 10, -3 }, { -19976, 10, -4 }, { 51711, 10, -4 }, { -13722, 10, -4 }, { -22784, 10, -4 }, { -9806, 10, -4 }, { 55329, 10, -4 }, { 4152, 10, -4 }, { -1495, 10, -4 }, { 8894, 10, -4 }, { 15622, 10, -4 }, { 16732, 10, -4 }, { 20746, 10, -4 }, { 38843, 10, -4 }, { 36412, 10, -4 }, { -22455, 10, -4 }, { -35008, 10, -4 }, { -31611, 10, -4 }, { -47676, 10, -4 }, { -39665, 10, -4 }, { -5181, 10, -3 }, { 2286, 10, -4 }, { 2559, 10, -4 }, { 31239, 10, -4 }, { 33699, 10, -4 }, { -40966, 10, -4 }, { -37536, 10, -4 }, { -43469, 10, -4 }, { -39078, 10, -4 }, { -16849, 10, -4 }, { -19796, 10, -4 }, { 57409, 10, -4 }, { 54694, 10, -4 }, { -16717, 10, -4 }, { -19823, 10, -4 }, { -12844, 10, -4 }, { -938, 10, -3 }, { 11429, 10, -4 }, { 52764, 10, -4 }, { 50034, 10, -4 }, { 66078, 10, -4 }, { 2207, 10, -3 } }, y { { 34322, 10, -4 }, { -34267, 10, -4 }, { -29288, 10, -4 }, { 11376, 10, -4 }, { 6144, 10, -4 }, { 26085, 10, -4 }, { 6676, 10, -4 }, { 345, 10, -4 }, { -14208, 10, -4 }, { 6543, 10, -4 }, { 31062, 10, -4 }, { -713, 10, -4 }, { -24117, 10, -4 }, { 21074, 10, -4 }, { -24948, 10, -4 }, { 131, 10, -4 }, { 29891, 10, -4 }, { 22253, 10, -4 }, { -29739, 10, -4 }, { -7542, 10, -4 }, { -31078, 10, -4 }, { 10177, 10, -4 }, { 5045, 10, -4 }, { -4278, 10, -4 }, { 11654, 10, -4 }, { 27372, 10, -4 }, { 2296, 10, -4 }, { 17132, 10, -4 }, { 871, 10, -4 }, { 6247, 10, -4 }, { -17532, 10, -4 }, { -14628, 10, -4 }, { 655, 10, -4 }, { 6215, 10, -4 }, { 25582, 10, -4 }, { 41653, 10, -4 }, { 358, 10, -3 }, { -11216, 10, -4 }, { -217, 10, -2 }, { -3409, 10, -3 }, { 2499, 10, -3 }, { 27205, 10, -4 }, { -15244, 10, -4 }, { -31863, 10, -4 }, { -3953, 10, -4 }, { 10614, 10, -4 }, { 35666, 10, -4 }, { 16559, 10, -4 }, { -39518, 10, -4 }, { -22591, 10, -4 }, { 4348, 10, -3 }, { -18139, 10, -4 }, { -3514, 10, -4 }, { -6811, 10, -4 }, { -35008, 10, -4 } }, z { { -12866, 10, -4 }, { -8622, 10, -4 }, { 12901, 10, -4 }, { -5139, 10, -4 }, { -15757, 10, -4 }, { -1275, 10, -4 }, { -12285, 10, -4 }, { -7527, 10, -4 }, { -10394, 10, -4 }, { 4067, 10, -4 }, { 9306, 10, -4 }, { 642, 10, -4 }, { 1016, 10, -4 }, { 6899, 10, -4 }, { 6055, 10, -4 }, { 3597, 10, -4 }, { 4957, 10, -4 }, { 11229, 10, -4 }, { -4303, 10, -4 }, { 16217, 10, -4 }, { 1279, 10, -4 }, { -9438, 10, -4 }, { 3796, 10, -4 }, { -17935, 10, -4 }, { -25115, 10, -4 }, { 2755, 10, -4 }, { -20612, 10, -4 }, { -11549, 10, -4 }, { -559, 10, -3 }, { -16597, 10, -4 }, { -19333, 10, -4 }, { -12988, 10, -4 }, { 13201, 10, -4 }, { 1728, 10, -4 }, { 18662, 10, -4 }, { 11415, 10, -4 }, { 9092, 10, -4 }, { -211, 10, -4 }, { 949, 10, -3 }, { -2363, 10, -4 }, { 14926, 10, -4 }, { -1979, 10, -4 }, { 10094, 10, -4 }, { 14583, 10, -4 }, { -4831, 10, -4 }, { 4762, 10, -4 }, { -3752, 10, -4 }, { 20004, 10, -4 }, { -8199, 10, -4 }, { -12593, 10, -4 }, { -10135, 10, -4 }, { 15236, 10, -4 }, { 24909, 10, -4 }, { 18146, 10, -4 }, { -5296, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0006CCC900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 592, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35579, 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 { "11118852 30 18265895757392097672", "12633257 1 18126022669865323327", "12712778 12 18338503244635420490", "12788726 201 18268444588622780308", "13122387 1 16608299283029614719", "13140716 1 18270409407343674257", "13947920 75 18335993012935274548", "14178342 30 18342183206605567404", "14251757 5 17977131224853264478", "14466204 15 18410007758333467182", "16120349 306 18337103458811360578", "17977361 122 18410009935897470117", "19930381 70 17692817399383198831", "20600515 1 18413674617012463812", "20765182 5 18410848829110191730", "21673915 165 18268991994952192792", "3052486 1 18338531793377917414", "445580 42 18334863852378199361", "57091435 65 18050581637946105467", "58250162 1 18341050718413629923", "6287921 2 17693379932112466763" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41456, 10, -2 }, { 898, 10, -2 }, { 524, 10, -2 }, { 136, 10, -2 }, { 756, 10, -2 }, { 91, 10, -2 }, { 7, 10, -2 }, { 131, 10, -2 }, { -202, 10, -2 }, { -227, 10, -2 }, { -51, 10, -2 }, { 83, 10, -2 }, { -15, 10, -2 }, { -152, 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 { 768564, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2589, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 40, 43, 112, 46, 18, 23, 124, 4, 27, 80, 52, 113, 128, 131, 26, 6, 66, 10, 55, 65, 118, 79, 74, 92, 116, 36, 98, 38, 51, 45, 107, 93, 60, 129, 54, 19, 11, 72, 57, 83, 69, 31, 130, 13, 7, 122, 16, 106, 37, 34, 12, 30, 8, 133, 85, 41, 15, 32, 89, 105, 24, 84, 9, 95, 63, 2, 109, 87, 136, 59, 103, 138, 123, 47, 17, 108, 5, 28, 22, 117, 68, 76, 134, 14, 127, 137, 71, 39, 53, 121, 21, 25, 61, 50, 99, 75, 104, 90, 135, 102, 82, 119, 42, 120, 100, 33, 20, 3, 126, 96, 114, 64, 88, 56, 73, 58, 78, 86, 81, 35, 70, 94, 44, 132, 67, 115, 111, 125, 62, 101, 48, 97, 49, 91, 77, 110, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.68", "11 0.14", "14 0.14", "17 -0.29", "18 -0.29", "19 0.06", "2 -0.65", "21 0.66", "3 -0.57", "47 0.15", "48 0.15", "51 0.4", "55 0.5", "6 0.28" } }, { 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 { 15, 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 { "7", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "3 2 3 21 anion", "5 4 5 7 12 16 hydrophobe" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }