PC-Compounds ::= { { id { id cid 15908 }, 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 }, element { n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 11 }, aid2 { 4, 7, 8, 6, 9, 9, 10, 5, 12, 13, 6, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 11, 24, 25, 26, 27, 28 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 34622, 10, -4 }, { -7929, 10, -4 }, { -30953, 10, -4 }, { 20409, 10, -4 }, { 1274, 10, -3 }, { -2181, 10, -4 }, { 40024, 10, -4 }, { 42013, 10, -4 }, { -19445, 10, -4 }, { -37303, 10, -4 }, { -51996, 10, -4 }, { 1656, 10, -3 }, { 18704, 10, -4 }, { 16217, 10, -4 }, { 14202, 10, -4 }, { -7041, 10, -4 }, { -366, 10, -3 }, { 36833, 10, -4 }, { 37434, 10, -4 }, { 50971, 10, -4 }, { 52586, 10, -4 }, { 41375, 10, -4 }, { 38176, 10, -4 }, { -36345, 10, -4 }, { -32628, 10, -4 }, { -56988, 10, -4 }, { -53304, 10, -4 }, { -5701, 10, -3 } }, y { { 1809, 10, -4 }, { 4473, 10, -4 }, { 6887, 10, -4 }, { 2659, 10, -4 }, { -855, 10, -3 }, { -8226, 10, -4 }, { -1119, 10, -3 }, { 1262, 10, -3 }, { 5603, 10, -4 }, { -4555, 10, -4 }, { -1528, 10, -4 }, { 12352, 10, -4 }, { 2092, 10, -4 }, { -18452, 10, -4 }, { -7797, 10, -4 }, { -16643, 10, -4 }, { -9577, 10, -4 }, { -19204, 10, -4 }, { -13826, 10, -4 }, { -11154, 10, -4 }, { 12348, 10, -4 }, { 12048, 10, -4 }, { 2238, 10, -3 }, { -13596, 10, -4 }, { -6542, 10, -4 }, { -9938, 10, -4 }, { 7368, 10, -4 }, { 346, 10, -4 } }, z { { -1137, 10, -4 }, { -6326, 10, -4 }, { -2318, 10, -4 }, { 2034, 10, -4 }, { -5003, 10, -4 }, { -186, 10, -3 }, { 2875, 10, -4 }, { 54, 10, -2 }, { -4287, 10, -4 }, { 4261, 10, -4 }, { 6361, 10, -4 }, { -1358, 10, -4 }, { 12867, 10, -4 }, { -189, 10, -3 }, { -15855, 10, -4 }, { -6977, 10, -4 }, { 8941, 10, -4 }, { -3857, 10, -4 }, { 13195, 10, -4 }, { 2137, 10, -4 }, { 2536, 10, -4 }, { 16328, 10, -4 }, { 2224, 10, -4 }, { -1891, 10, -4 }, { 13993, 10, -4 }, { 11269, 10, -4 }, { 12611, 10, -4 }, { -3193, 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 "00003E2400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 114939, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20338, 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 { "12815109 37 17312821589603285947", "13237642 15 18334296495761932425", "13690532 89 12612751324218128329", "14123238 8 17418373610162582509", "14251717 144 12107778605955171240", "14325111 11 18410569574547111918", "14993402 34 13406802107606484898", "177051 138 17240484688856249706", "17834072 33 17275096267612238517", "17834072 8 11240006654440052041", "18186145 218 14764338336664678970", "18342897 14 17917713517176623417", "20671657 53 12251903685235214791", "20828058 21 17603305925483721246", "21119208 17 12823299009012511848", "22485316 2 18040432187975823355", "23402539 116 13623522477229981815", "23557571 272 17531528664082406181", "4047638 21 18131633404834814296", "42 15 18186802448292918298", "449060 50 18202849850812766223" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21143, 10, -2 }, { 1043, 10, -2 }, { 112, 10, -2 }, { 77, 10, -2 }, { 442, 10, -2 }, { 1, 10, -2 }, { 2, 10, -2 }, { -67, 10, -2 }, { 293, 10, -2 }, { -99, 10, -2 }, { 5, 10, -2 }, { 16, 10, -2 }, { -1, 10, -2 }, { 37, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 388459, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1342, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 75, 71, 56, 44, 62, 102, 118, 114, 43, 121, 2, 82, 31, 50, 116, 112, 3, 119, 97, 64, 67, 18, 74, 59, 94, 58, 12, 21, 84, 104, 48, 26, 88, 123, 37, 4, 98, 95, 77, 24, 87, 113, 13, 80, 83, 30, 89, 81, 9, 117, 46, 17, 76, 22, 103, 96, 25, 19, 78, 66, 34, 47, 90, 111, 120, 105, 72, 68, 70, 108, 109, 27, 122, 20, 54, 23, 93, 107, 92, 100, 29, 86, 14, 41, 73, 38, 115, 42, 33, 28, 63, 35, 6, 53, 79, 11, 101, 16, 45, 40, 60, 106, 10, 110, 85, 99, 65, 8, 57, 7, 36, 32, 91, 61, 51, 49, 69, 15, 52, 55, 5, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 -0.81", "10 0.25", "2 -0.55", "3 -0.55", "4 0.27", "6 0.25", "7 0.27", "8 0.27", "9 0.6" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 5, 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 { "4", "1 1 cation", "1 2 acceptor", "1 3 acceptor", "3 2 3 9 cation" } } }, count { heavy-atom 11, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }