PC-Compounds ::= { { id { id cid 151103 }, 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 }, element { n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12 }, aid2 { 3, 9, 9, 10, 4, 5, 13, 6, 14, 15, 7, 16, 17, 8, 18, 19, 8, 20, 21, 22, 23, 11, 12, 24, 25, 26, 27, 28, 29, 30 }, order { single, double, 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 } }, 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 }, conformers { { x { { -1696, 10, -4 }, { 21443, 10, -4 }, { -7551, 10, -4 }, { -11641, 10, -4 }, { -194, 10, -2 }, { -23672, 10, -4 }, { -31391, 10, -4 }, { -35415, 10, -4 }, { 9865, 10, -4 }, { 27781, 10, -4 }, { 32072, 10, -4 }, { 39604, 10, -4 }, { -263, 10, -4 }, { -3285, 10, -4 }, { -14231, 10, -4 }, { -22512, 10, -4 }, { -16399, 10, -4 }, { -20816, 10, -4 }, { -26752, 10, -4 }, { -39867, 10, -4 }, { -28992, 10, -4 }, { -39204, 10, -4 }, { -43613, 10, -4 }, { 20882, 10, -4 }, { 37103, 10, -4 }, { 23475, 10, -4 }, { 3898, 10, -3 }, { 44596, 10, -4 }, { 36311, 10, -4 }, { 46984, 10, -4 } }, y { { -4325, 10, -4 }, { -488, 10, -4 }, { -3869, 10, -4 }, { 10507, 10, -4 }, { -13513, 10, -4 }, { 15205, 10, -4 }, { -8677, 10, -4 }, { 5542, 10, -4 }, { -2396, 10, -4 }, { 1982, 10, -4 }, { -11319, 10, -4 }, { 1135, 10, -3 }, { -7226, 10, -4 }, { 17432, 10, -4 }, { 11106, 10, -4 }, { -14648, 10, -4 }, { -23457, 10, -4 }, { 16218, 10, -4 }, { 25154, 10, -4 }, { -1544, 10, -3 }, { -9077, 10, -4 }, { 5649, 10, -4 }, { 8892, 10, -4 }, { 6931, 10, -4 }, { -9805, 10, -4 }, { -1788, 10, -3 }, { -16633, 10, -4 }, { 1344, 10, -3 }, { 2088, 10, -3 }, { 7039, 10, -4 } }, z { { -8984, 10, -4 }, { -9806, 10, -4 }, { 4487, 10, -4 }, { 7718, 10, -4 }, { 5108, 10, -4 }, { -454, 10, -4 }, { -3045, 10, -4 }, { 735, 10, -4 }, { -9285, 10, -4 }, { 3165, 10, -4 }, { 9178, 10, -4 }, { 1182, 10, -4 }, { 12011, 10, -4 }, { 6157, 10, -4 }, { 18369, 10, -4 }, { 15572, 10, -4 }, { 1591, 10, -4 }, { -10994, 10, -4 }, { 2956, 10, -4 }, { -1454, 10, -4 }, { -1374, 10, -3 }, { 11029, 10, -4 }, { -5718, 10, -4 }, { 10153, 10, -4 }, { 18787, 10, -4 }, { 10906, 10, -4 }, { 2536, 10, -4 }, { 10699, 10, -4 }, { -31, 10, -2 }, { -5673, 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 "00024E3F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 67617, 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 { 25412, 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 { "10130415 120 13767923529105810604", "107287 299 16559041484211908278", "10857977 72 17918277575363391179", "11062470 55 18408040736204744583", "12162725 195 18341612594551490984", "12251169 10 18113901571933754860", "12932764 1 18262250940443481804", "13675066 3 17240203205558675285", "14144814 61 18040999531295608074", "14325111 11 18411138017478855040", "15669948 3 18271240624721726918", "15775835 57 18334016072983767288", "17846911 113 18131631149766123889", "20201158 50 17989209239477126217", "20528008 55 18408600379001718892", "20711983 138 12468639434603186109", "22485316 2 11891336465130695300", "23402539 116 18410846681969461159", "23557571 272 17632307799645411069", "23559900 14 18200878370661536430", "3248919 1 17632019654273201194", "369184 2 18335141985828109731", "57812782 119 18272086067585098302", "6333449 129 18202283598113935637" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23699, 10, -2 }, { 684, 10, -2 }, { 141, 10, -2 }, { 98, 10, -2 }, { 31, 10, -1 }, { 11, 10, -2 }, { -7, 10, -2 }, { 82, 10, -2 }, { 66, 10, -2 }, { -36, 10, -2 }, { 23, 10, -2 }, { 3, 10, -1 }, { -1, 10, -1 }, { -25, 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 { 462648, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1421, 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, 11, 16, 14, 3, 4, 15, 2, 13, 7, 12, 5, 10, 8, 9, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 -0.55", "10 0.25", "2 -0.55", "3 0.25", "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 { 32, 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 { "5", "1 1 acceptor", "1 2 acceptor", "3 1 2 9 cation", "3 10 11 12 hydrophobe", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 12, 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 } } }