PC-Compounds ::= { { id { id cid 7761 }, 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 }, element { o, o, o, o, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 10, 10, 10, 11, 11, 11 }, aid2 { 6, 8, 7, 9, 8, 9, 8, 9, 12, 13, 10, 14, 15, 11, 16, 17, 18, 19, 20, 21, 22, 23 }, order { single, single, single, single, double, double, 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 }, conformers { { x { { 23374, 10, -4 }, { -23373, 10, -4 }, { 13628, 10, -4 }, { -13629, 10, -4 }, { 0, 10, 0 }, { 36346, 10, -4 }, { -36346, 10, -4 }, { 12817, 10, -4 }, { -12818, 10, -4 }, { 46864, 10, -4 }, { -46863, 10, -4 }, { -11, 10, -4 }, { 11, 10, -4 }, { 37523, 10, -4 }, { 37414, 10, -4 }, { -3743, 10, -3 }, { -37508, 10, -4 }, { 56926, 10, -4 }, { 45702, 10, -4 }, { 45808, 10, -4 }, { -56925, 10, -4 }, { -45792, 10, -4 }, { -45716, 10, -4 } }, y { { -5665, 10, -4 }, { -5664, 10, -4 }, { 15229, 10, -4 }, { 15227, 10, -4 }, { -4942, 10, -4 }, { 385, 10, -4 }, { 385, 10, -4 }, { 3027, 10, -4 }, { 3027, 10, -4 }, { -10504, 10, -4 }, { -10505, 10, -4 }, { -11088, 10, -4 }, { -11316, 10, -4 }, { 666, 10, -3 }, { 6572, 10, -4 }, { 6575, 10, -4 }, { 6656, 10, -4 }, { -6223, 10, -4 }, { -16976, 10, -4 }, { -16889, 10, -4 }, { -6223, 10, -4 }, { -16892, 10, -4 }, { -16973, 10, -4 } }, z { { -4, 10, -3 }, { -22, 10, -4 }, { 3, 10, -4 }, { 33, 10, -4 }, { -151, 10, -4 }, { 69, 10, -4 }, { 62, 10, -4 }, { -61, 10, -4 }, { -28, 10, -4 }, { 79, 10, -4 }, { 57, 10, -4 }, { -9222, 10, -4 }, { 8762, 10, -4 }, { -8836, 10, -4 }, { 9048, 10, -4 }, { 9037, 10, -4 }, { -8848, 10, -4 }, { 162, 10, -4 }, { 8836, 10, -4 }, { -8755, 10, -4 }, { 121, 10, -4 }, { -8771, 10, -4 }, { 8819, 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 "00001E5100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 55702, 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 { 15229, 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 { "12032990 46 18410576188469699980", "13690532 89 18409448085355631658", "14123238 8 17989205958153799558", "14252887 29 17846506902637502350", "14325111 11 18410855426185239268", "14993402 34 15647054871419635051", "177051 138 18411699897959130346", "17834076 25 8214142958108380970", "20645477 70 18408323281077107646", "21119208 17 15647053767613091947", "21293036 1 14923663077529788678", "22485316 2 18410289211640071522", "23402539 116 18272644641478502727", "42 15 18131071528027306459" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2029, 10, -1 }, { 911, 10, -2 }, { 123, 10, -2 }, { 58, 10, -2 }, { 0, 10, 0 }, { 29, 10, -2 }, { 0, 10, 0 }, { -406, 10, -2 }, { 4, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -2, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 378869, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1268, 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, 10, 95, 96, 93, 34, 164, 39, 79, 25, 90, 6, 97, 81, 88, 52, 32, 89, 135, 30, 83, 9, 87, 58, 153, 40, 174, 29, 14, 157, 3, 67, 77, 28, 92, 98, 117, 17, 133, 15, 99, 76, 100, 85, 18, 116, 112, 19, 114, 74, 36, 84, 130, 110, 136, 46, 137, 68, 13, 150, 31, 108, 161, 166, 71, 119, 41, 60, 139, 141, 118, 69, 75, 70, 170, 49, 101, 63, 109, 120, 48, 82, 129, 146, 172, 144, 105, 160, 86, 50, 21, 53, 106, 62, 132, 104, 165, 5, 143, 173, 57, 167, 54, 115, 158, 124, 27, 128, 24, 156, 159, 91, 171, 44, 134, 22, 102, 147, 162, 131, 47, 142, 61, 42, 121, 122, 20, 111, 64, 127, 163, 2, 66, 72, 125, 149, 103, 8, 55, 4, 145, 107, 148, 56, 26, 152, 35, 126, 140, 7, 12, 154, 73, 168, 175, 37, 51, 94, 113, 78, 138, 59, 151, 169, 38, 65, 43, 45, 80, 155, 16, 23, 11, 123, 33 } } } } }, 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 -0.43", "2 -0.43", "3 -0.57", "4 -0.57", "5 0.12", "6 0.28", "7 0.28", "8 0.66", "9 0.66" } }, { 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 { 6, 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 { "3", "1 3 acceptor", "1 4 acceptor", "1 5 anion" } } }, 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 } } }