PC-Compounds ::= { { id { id cid 46873832 }, 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 }, element { p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, 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, 1, 1, 2, 2, 2, 2, 3, 4, 5, 6, 6, 7, 7, 8, 8, 9, 11, 12, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23 }, aid2 { 3, 4, 9, 10, 5, 11, 12, 13, 18, 19, 20, 16, 34, 17, 22, 21, 23, 35, 38, 39, 22, 23, 18, 20, 24, 19, 21, 25, 26, 27, 28, 29, 30, 31, 32, 33, 36, 37 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 6, top 20, bottom 18, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 7, top 19, bottom 21, below 25, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 8838, 10, -4 }, { 5742, 10, -4 }, { 19065, 10, -4 }, { -5174, 10, -4 }, { 14269, 10, -4 }, { 43922, 10, -4 }, { -29313, 10, -4 }, { -12663, 10, -4 }, { 63, 10, -2 }, { 1373, 10, -3 }, { 16814, 10, -4 }, { 3138, 10, -4 }, { -6539, 10, -4 }, { -40975, 10, -4 }, { -14208, 10, -4 }, { 32368, 10, -4 }, { -23976, 10, -4 }, { 22743, 10, -4 }, { -10858, 10, -4 }, { 26058, 10, -4 }, { -21873, 10, -4 }, { -37616, 10, -4 }, { -9792, 10, -4 }, { 35446, 10, -4 }, { -31007, 10, -4 }, { 27733, 10, -4 }, { 138, 10, -2 }, { -3775, 10, -4 }, { -12676, 10, -4 }, { 23654, 10, -4 }, { 33134, 10, -4 }, { -18058, 10, -4 }, { -31408, 10, -4 }, { 50059, 10, -4 }, { 13007, 10, -4 }, { -41026, 10, -4 }, { -2598, 10, -4 }, { 13927, 10, -4 }, { -2499, 10, -4 } }, y { { -29036, 10, -4 }, { 2744, 10, -3 }, { -16641, 10, -4 }, { -22238, 10, -4 }, { 17116, 10, -4 }, { -3861, 10, -4 }, { 3246, 10, -4 }, { 9138, 10, -4 }, { -34202, 10, -4 }, { -39698, 10, -4 }, { 38435, 10, -4 }, { 19297, 10, -4 }, { 33022, 10, -4 }, { -12182, 10, -4 }, { 12239, 10, -4 }, { 2084, 10, -4 }, { -7236, 10, -4 }, { -8997, 10, -4 }, { -1199, 10, -3 }, { 11409, 10, -4 }, { -17, 10, -2 }, { -771, 10, -4 }, { 15125, 10, -4 }, { 7649, 10, -4 }, { -15622, 10, -4 }, { -15718, 10, -4 }, { -4951, 10, -4 }, { -3733, 10, -4 }, { -15971, 10, -4 }, { 6064, 10, -4 }, { 19356, 10, -4 }, { -9447, 10, -4 }, { 2074, 10, -4 }, { 3331, 10, -4 }, { -39984, 10, -4 }, { 814, 10, -3 }, { 23254, 10, -4 }, { 46438, 10, -4 }, { 23352, 10, -4 } }, z { { -751, 10, -4 }, { -9275, 10, -4 }, { -2782, 10, -4 }, { 3553, 10, -4 }, { -229, 10, -4 }, { -151, 10, -3 }, { -6514, 10, -4 }, { 15, 10, -1 }, { -15878, 10, -4 }, { 8628, 10, -4 }, { -13516, 10, -4 }, { -23001, 10, -4 }, { -2698, 10, -4 }, { -19241, 10, -4 }, { 37892, 10, -4 }, { 4449, 10, -4 }, { 1608, 10, -4 }, { 8572, 10, -4 }, { -4532, 10, -4 }, { -5807, 10, -4 }, { 15641, 10, -4 }, { -16489, 10, -4 }, { 26881, 10, -4 }, { 1337, 10, -3 }, { 248, 10, -3 }, { 1564, 10, -3 }, { 13404, 10, -4 }, { -5668, 10, -4 }, { -14574, 10, -4 }, { -15062, 10, -4 }, { -8408, 10, -4 }, { 22391, 10, -4 }, { 1953, 10, -3 }, { -3785, 10, -4 }, { -20098, 10, -4 }, { -21981, 10, -4 }, { 25058, 10, -4 }, { -18399, 10, -4 }, { -29929, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CB3CE800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -140374, 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 { 508, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10382601 240 17978541670712742018", "11370993 70 17833812138614105677", "11578080 2 17554285221524506345", "12596599 1 17701263520936403350", "14251757 17 17754994433951631437", "14817 1 15677118036469311377", "18219364 16 18187374254326609099", "19930381 70 18189321532896289309", "23419403 2 16184880056945012970", "238 59 18115865385494807453", "35225 105 15166665266322420137", "539174 4 17984438346712573680", "5845 1 9278373907764853697" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40473, 10, -2 }, { 532, 10, -2 }, { 446, 10, -2 }, { 247, 10, -2 }, { 8, 10, -1 }, { 74, 10, -2 }, { 207, 10, -2 }, { 64, 10, -2 }, { -19, 10, -1 }, { -243, 10, -2 }, { -133, 10, -2 }, { 208, 10, -2 }, { -147, 10, -2 }, { -136, 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 { 757928, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2509, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 85, 72, 31, 61, 14, 28, 116, 90, 121, 50, 23, 43, 106, 49, 51, 16, 66, 55, 75, 18, 39, 53, 95, 102, 92, 41, 33, 80, 122, 115, 101, 99, 2, 110, 34, 48, 89, 24, 97, 100, 98, 82, 74, 119, 47, 35, 12, 70, 77, 91, 65, 32, 83, 21, 76, 29, 120, 10, 7, 46, 37, 113, 64, 59, 84, 63, 5, 109, 105, 86, 57, 108, 103, 81, 27, 25, 42, 26, 79, 60, 111, 78, 13, 87, 44, 8, 93, 62, 118, 38, 96, 114, 22, 54, 88, 69, 36, 56, 52, 19, 104, 45, 112, 67, 71, 94, 15, 73, 107, 20, 117, 30, 40, 9, 58, 4, 17, 68, 6, 3, 11 } } } } }, 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 1.51", "10 -0.7", "11 -0.77", "12 -0.77", "13 -0.7", "14 -0.57", "15 -0.57", "16 0.28", "17 0.28", "18 0.28", "19 0.28", "2 1.51", "20 0.28", "21 0.28", "22 0.66", "23 0.66", "3 -0.55", "34 0.4", "35 0.5", "36 0.06", "37 0.06", "38 0.5", "39 0.5", "4 -0.55", "5 -0.55", "6 -0.68", "7 -0.43", "8 -0.43", "9 -0.77" } }, { 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 { 14, 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 { "10", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 13 acceptor", "1 14 acceptor", "1 15 acceptor", "1 6 acceptor", "1 6 donor", "1 9 acceptor", "4 2 11 12 13 anion" } } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }