PC-Compounds ::= { { id { id cid 4211080 }, 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 }, element { s, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 15, 16, 7, 8, 5, 6, 9, 15, 17, 7, 22, 23, 8, 24, 25, 26, 27, 28, 29, 10, 11, 13, 30, 14, 31, 13, 14, 15, 32, 33, 17, 18, 19, 20, 34, 21, 35, 21, 36, 37 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, double, 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, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { 25846, 10, -4 }, { -66713, 10, -4 }, { -38741, 10, -4 }, { 25512, 10, -4 }, { -4586, 10, -3 }, { -45878, 10, -4 }, { -60118, 10, -4 }, { -60138, 10, -4 }, { -24756, 10, -4 }, { -17373, 10, -4 }, { -1762, 10, -3 }, { 3423, 10, -4 }, { -3426, 10, -4 }, { -3674, 10, -4 }, { 17847, 10, -4 }, { 41046, 10, -4 }, { 38841, 10, -4 }, { 53991, 10, -4 }, { 50005, 10, -4 }, { 64864, 10, -4 }, { 6292, 10, -3 }, { -4092, 10, -3 }, { -46036, 10, -4 }, { -46148, 10, -4 }, { -40902, 10, -4 }, { -65802, 10, -4 }, { -60274, 10, -4 }, { -60295, 10, -4 }, { -65837, 10, -4 }, { -2237, 10, -3 }, { -22951, 10, -4 }, { 1884, 10, -4 }, { 1032, 10, -4 }, { 55585, 10, -4 }, { 486, 10, -2 }, { 74968, 10, -4 }, { 71497, 10, -4 } }, y { { -15779, 10, -4 }, { 1195, 10, -4 }, { 101, 10, -4 }, { 10008, 10, -4 }, { -9827, 10, -4 }, { 12747, 10, -4 }, { -11455, 10, -4 }, { 9916, 10, -4 }, { -83, 10, -4 }, { 11122, 10, -4 }, { -11481, 10, -4 }, { -458, 10, -4 }, { 10936, 10, -4 }, { -11667, 10, -4 }, { -655, 10, -4 }, { -7643, 10, -4 }, { 6162, 10, -4 }, { -13086, 10, -4 }, { 14805, 10, -4 }, { -4313, 10, -4 }, { 9456, 10, -4 }, { -19603, 10, -4 }, { -6308, 10, -4 }, { 18327, 10, -4 }, { 18913, 10, -4 }, { -17939, 10, -4 }, { -16055, 10, -4 }, { 5446, 10, -4 }, { 1925, 10, -3 }, { 20127, 10, -4 }, { -20268, 10, -4 }, { 19772, 10, -4 }, { -2073, 10, -3 }, { -23824, 10, -4 }, { 25577, 10, -4 }, { -832, 10, -3 }, { 16125, 10, -4 } }, z { { 285, 10, -4 }, { -1982, 10, -4 }, { 524, 10, -4 }, { -2, 10, -3 }, { -7639, 10, -4 }, { 2611, 10, -4 }, { -2494, 10, -4 }, { 7203, 10, -4 }, { 435, 10, -4 }, { -3876, 10, -4 }, { 4652, 10, -4 }, { 253, 10, -4 }, { -3967, 10, -4 }, { 4563, 10, -4 }, { 16, 10, -3 }, { 74, 10, -4 }, { -79, 10, -4 }, { 4, 10, -3 }, { -276, 10, -4 }, { -154, 10, -4 }, { -311, 10, -4 }, { -7488, 10, -4 }, { -18028, 10, -4 }, { -683, 10, -3 }, { 10187, 10, -4 }, { -9237, 10, -4 }, { 746, 10, -3 }, { 17218, 10, -4 }, { 7655, 10, -4 }, { -7358, 10, -4 }, { 8218, 10, -4 }, { -7425, 10, -4 }, { 8247, 10, -4 }, { 159, 10, -4 }, { -399, 10, -4 }, { -184, 10, -4 }, { -462, 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 "0040418800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 679094, 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 { 35594, 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 { "10 15 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18114186392933056858", "42788 4 18411700984569928032", "4325135 7 18412543214798171855", "4340502 62 15936408931638984402", "4463277 17 18410292506106736957", "5104073 3 18335700576732702298", "542803 24 18131631179493200240", "59755656 215 18261396616104804174", "59755656 520 17749385988220794571", "9996256 80 18411698776972555685" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42019, 10, -2 }, { 1793, 10, -2 }, { 157, 10, -2 }, { 71, 10, -2 }, { 378, 10, -2 }, { 6, 10, -2 }, { 0, 10, 0 }, { -102, 10, -2 }, { -8, 10, -2 }, { -38, 10, -2 }, { 1, 10, -2 }, { 33, 10, -2 }, { 2, 10, -2 }, { -46, 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 { 911756, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2311, 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 "2010.05.05" }, value ivec { 1, 5, 4, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.08", "10 -0.15", "11 -0.15", "12 0.05", "13 -0.15", "14 -0.15", "15 0.33", "16 0.04", "17 0.23", "18 -0.15", "19 -0.15", "2 -0.56", "20 -0.15", "21 -0.15", "3 -0.84", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "5 0.37", "6 0.37", "7 0.28", "8 0.28", "9 0.1" } }, { 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 { 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 { "7", "1 2 acceptor", "1 3 cation", "1 4 acceptor", "5 1 4 15 16 17 rings", "6 16 17 18 19 20 21 rings", "6 2 3 5 6 7 8 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 21, 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 } } }