PC-Compounds ::= { { id { id cid 2870132 }, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, element { s, s, o, o, o, n, n, c, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 12, 17, 19, 8, 14, 18, 20, 18, 17, 19, 40, 19, 22, 43, 9, 11, 13, 10, 28, 29, 12, 15, 16, 30, 31, 14, 32, 33, 34, 35, 36, 17, 18, 37, 38, 39, 21, 41, 42, 44, 45, 46, 23, 24, 25, 47, 26, 48, 27, 49, 27, 50, 51 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 9, bottom 11, below 13, parity any, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 3461, 10, -4 }, { 37306, 10, -4 }, { -32523, 10, -4 }, { -28745, 10, -4 }, { -7611, 10, -4 }, { 12311, 10, -4 }, { 29614, 10, -4 }, { -37517, 10, -4 }, { -3358, 10, -3 }, { -19328, 10, -4 }, { -52804, 10, -4 }, { -12535, 10, -4 }, { -32666, 10, -4 }, { -18218, 10, -4 }, { -11181, 10, -4 }, { -57177, 10, -4 }, { 1473, 10, -4 }, { -15304, 10, -4 }, { 25638, 10, -4 }, { -33523, 10, -4 }, { -48395, 10, -4 }, { 42612, 10, -4 }, { 44317, 10, -4 }, { 53267, 10, -4 }, { 57098, 10, -4 }, { 66047, 10, -4 }, { 67963, 10, -4 }, { -3974, 10, -3 }, { -35487, 10, -4 }, { -56429, 10, -4 }, { -57547, 10, -4 }, { -38342, 10, -4 }, { -22127, 10, -4 }, { -33239, 10, -4 }, { -14125, 10, -4 }, { -16113, 10, -4 }, { -52149, 10, -4 }, { -55595, 10, -4 }, { -67936, 10, -4 }, { 10142, 10, -4 }, { -28282, 10, -4 }, { -31618, 10, -4 }, { 22146, 10, -4 }, { -53736, 10, -4 }, { -50461, 10, -4 }, { -5239, 10, -3 }, { 35915, 10, -4 }, { 52236, 10, -4 }, { 58588, 10, -4 }, { 74463, 10, -4 }, { 77902, 10, -4 } }, y { { 8385, 10, -4 }, { -24997, 10, -4 }, { 25467, 10, -4 }, { -25177, 10, -4 }, { -30525, 10, -4 }, { -1593, 10, -3 }, { -626, 10, -4 }, { 18297, 10, -4 }, { 3334, 10, -4 }, { 1832, 10, -4 }, { 1952, 10, -3 }, { 12372, 10, -4 }, { 24683, 10, -4 }, { 25988, 10, -4 }, { -9823, 10, -4 }, { 33952, 10, -4 }, { -7644, 10, -4 }, { -22542, 10, -4 }, { -13035, 10, -4 }, { -37663, 10, -4 }, { -38708, 10, -4 }, { 4159, 10, -4 }, { 12605, 10, -4 }, { 272, 10, -4 }, { 17315, 10, -4 }, { 4983, 10, -4 }, { 13505, 10, -4 }, { -1559, 10, -4 }, { -1683, 10, -4 }, { 15741, 10, -4 }, { 13519, 10, -4 }, { 2101, 10, -3 }, { 22368, 10, -4 }, { 35615, 10, -4 }, { 33127, 10, -4 }, { 29726, 10, -4 }, { 40527, 10, -4 }, { 37873, 10, -4 }, { 34681, 10, -4 }, { -25849, 10, -4 }, { -45889, 10, -4 }, { -38128, 10, -4 }, { 5087, 10, -4 }, { -30418, 10, -4 }, { -38071, 10, -4 }, { -48145, 10, -4 }, { 15622, 10, -4 }, { -5105, 10, -4 }, { 23963, 10, -4 }, { 2287, 10, -4 }, { 17234, 10, -4 } }, z { { 12804, 10, -4 }, { 7754, 10, -4 }, { 919, 10, -3 }, { -1795, 10, -4 }, { -8892, 10, -4 }, { 8183, 10, -4 }, { 1453, 10, -4 }, { -2313, 10, -4 }, { -1284, 10, -4 }, { 2921, 10, -4 }, { -1696, 10, -4 }, { 8636, 10, -4 }, { -15427, 10, -4 }, { 10639, 10, -4 }, { 2042, 10, -4 }, { -2994, 10, -4 }, { 7068, 10, -4 }, { -334, 10, -3 }, { 5652, 10, -4 }, { -6927, 10, -4 }, { -4298, 10, -4 }, { -1601, 10, -4 }, { -12427, 10, -4 }, { 6322, 10, -4 }, { -1543, 10, -3 }, { 3319, 10, -4 }, { -7558, 10, -4 }, { 6377, 10, -4 }, { -1084, 10, -3 }, { 7949, 10, -4 }, { -9553, 10, -4 }, { -24044, 10, -4 }, { -1734, 10, -3 }, { -15119, 10, -4 }, { 3415, 10, -4 }, { 20709, 10, -4 }, { 4163, 10, -4 }, { -13084, 10, -4 }, { -1038, 10, -4 }, { 8772, 10, -4 }, { -1939, 10, -4 }, { -17705, 10, -4 }, { -2439, 10, -4 }, { -9056, 10, -4 }, { 6436, 10, -4 }, { -8114, 10, -4 }, { -18617, 10, -4 }, { 15678, 10, -4 }, { -23888, 10, -4 }, { 9635, 10, -4 }, { -985, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "002BCB7400000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1016659, 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 { 45763, 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 { "10050765 1 18410291385311014794", "10411042 1 17979914131986889879", "105312 117 18413108333726135885", "10595046 47 18334856182094414638", "10673678 19 17975690585522804893", "10906281 52 18128262186426165137", "12107183 9 18118956998045648802", "12788726 201 18264198270052850451", "13383661 66 14331409043326535524", "13540713 4 17773015660921063297", "13540713 5 18261377937039106202", "13583140 156 17532946986605813203", "13631057 29 18339922739626889554", "13690498 29 18128537252578297678", "13911987 19 18340198571707975181", "14294032 229 18411428310493117897", "14400156 188 17612594836319540763", "14556957 393 18192435383742817039", "14767858 380 18270666607344394437", "14790565 3 18126567812948198009", "1577012 14 18186802505140239048", "16087824 20 18412261749851734059", "16994733 274 15576090222690726063", "19427546 20 18410012182133866863", "20511986 3 18260819407065669112", "21033650 10 18194993875156437188", "21049683 271 17830456438154177647", "21298829 104 18263367997119333012", "21641784 216 18189057658162846823", "21781055 127 17344632517983955642", "22393880 68 18342177812938760456", "22907989 373 18340757204860204391", "23227448 37 18408604755663155604", "23559900 14 18057883546623128442", "249057 3 18266459798769021522", "25147074 1 18187915180241722474", "266924 1 18260818324296255858", "2838139 119 17822566110431524108", "3388396 114 17540265662381525100", "3472631 163 18409454669978476684", "350125 39 18411419548902044531", "4058900 60 18052822443176575001", "46194498 28 17558844021020896292", "474 4 18040438763834316170", "5171179 24 17985259935634311649", "6327066 14 18335698283204763717", "6898599 12 18411138056101977596", "7237137 82 18410855503299504431", "7808743 9 18408881819624076393" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53578, 10, -2 }, { 1508, 10, -2 }, { 458, 10, -2 }, { 12, 10, -1 }, { 1743, 10, -2 }, { 321, 10, -2 }, { 13, 10, -2 }, { -812, 10, -2 }, { 399, 10, -2 }, { -857, 10, -2 }, { 102, 10, -2 }, { 52, 10, -2 }, { -44, 10, -2 }, { -21, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 111475, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3079, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 89, 91, 90, 42, 60, 27, 26, 76, 82, 86, 8, 59, 80, 85, 20, 31, 70, 72, 74, 11, 64, 39, 73, 69, 75, 77, 88, 48, 61, 67, 63, 14, 53, 79, 24, 49, 83, 87, 16, 23, 21, 6, 37, 22, 62, 18, 55, 19, 44, 66, 81, 36, 50, 12, 58, 92, 57, 71, 13, 68, 15, 38, 28, 46, 65, 35, 33, 1, 17, 78, 52, 41, 56, 54, 84, 34, 4, 47, 51, 32, 9, 2, 40, 3, 45, 7, 30, 43, 25, 10, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.08", "10 -0.18", "12 -0.14", "14 0.46", "15 -0.09", "17 0.1", "18 0.81", "19 0.5", "2 -0.38", "20 0.28", "22 0.12", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.56", "4 -0.43", "40 0.37", "43 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "6 -0.49", "7 -0.55", "8 0.28", "9 0.18" } }, { 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 { 88, 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 { "9", "1 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "5 1 10 12 15 17 rings", "6 22 23 24 25 26 27 rings", "6 3 8 9 10 12 14 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 7 } } }