PC-Compounds ::= { { id { id cid 70693395 }, 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, 52, 53 }, element { o, o, o, o, o, n, n, n, n, n, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 23, 24, 24, 26, 26, 27 }, aid2 { 12, 15, 13, 39, 14, 40, 24, 50, 26, 53, 15, 20, 22, 17, 41, 42, 22, 23, 20, 27, 25, 27, 25, 51, 52, 13, 16, 28, 14, 29, 15, 30, 31, 17, 32, 33, 18, 34, 19, 35, 36, 21, 37, 38, 23, 24, 43, 44, 45, 25, 26, 46, 47, 48, 49 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, 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, double, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 13, bottom 16, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 14, bottom 12, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 15, bottom 13, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 6, bottom 14, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 7, top 16, bottom 18, below 34, parity any, type tetrahedral }, tetrahedral { center 24, above 4, top 21, bottom 26, below 46, 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, 52, 53 }, conformers { { x { { -15402, 10, -4 }, { -40069, 10, -4 }, { -3295, 10, -3 }, { 18705, 10, -4 }, { 37599, 10, -4 }, { 2128, 10, -4 }, { -29156, 10, -4 }, { 22265, 10, -4 }, { 5302, 10, -4 }, { 2783, 10, -3 }, { 44122, 10, -4 }, { -2698, 10, -3 }, { -27218, 10, -4 }, { -22327, 10, -4 }, { -12205, 10, -4 }, { -25995, 10, -4 }, { -29587, 10, -4 }, { -20698, 10, -4 }, { -5867, 10, -4 }, { 9349, 10, -4 }, { 1992, 10, -4 }, { 10311, 10, -4 }, { 21803, 10, -4 }, { 17029, 10, -4 }, { 3123, 10, -3 }, { 23525, 10, -4 }, { 15263, 10, -4 }, { -3587, 10, -3 }, { -20166, 10, -4 }, { -18163, 10, -4 }, { -12708, 10, -4 }, { -32977, 10, -4 }, { -1599, 10, -3 }, { -39922, 10, -4 }, { -21724, 10, -4 }, { -24607, 10, -4 }, { -1731, 10, -4 }, { -4792, 10, -4 }, { -3971, 10, -3 }, { -29126, 10, -4 }, { -35749, 10, -4 }, { -32216, 10, -4 }, { 453, 10, -4 }, { -2054, 10, -4 }, { 7018, 10, -4 }, { 22063, 10, -4 }, { 21814, 10, -4 }, { 19944, 10, -4 }, { 12887, 10, -4 }, { 15, 10, -1 }, { 46686, 10, -4 }, { 50796, 10, -4 }, { 41466, 10, -4 } }, y { { 207, 10, -3 }, { 20567, 10, -4 }, { 27543, 10, -4 }, { -45494, 10, -4 }, { -24009, 10, -4 }, { 18987, 10, -4 }, { -31363, 10, -4 }, { 28348, 10, -4 }, { 6527, 10, -4 }, { 9641, 10, -4 }, { 23392, 10, -4 }, { 2646, 10, -4 }, { 16799, 10, -4 }, { 24883, 10, -4 }, { 15452, 10, -4 }, { -8001, 10, -4 }, { -22103, 10, -4 }, { -27481, 10, -4 }, { -29132, 10, -4 }, { 14701, 10, -4 }, { -35005, 10, -4 }, { 27157, 10, -4 }, { 20615, 10, -4 }, { -36169, 10, -4 }, { 17828, 10, -4 }, { -22972, 10, -4 }, { 4574, 10, -4 }, { 856, 10, -4 }, { 17795, 10, -4 }, { 34546, 10, -4 }, { 15554, 10, -4 }, { -5409, 10, -4 }, { -8086, 10, -4 }, { -21902, 10, -4 }, { -21128, 10, -4 }, { -37291, 10, -4 }, { -19395, 10, -4 }, { -35676, 10, -4 }, { 30013, 10, -4 }, { 32306, 10, -4 }, { -28336, 10, -4 }, { -40612, 10, -4 }, { -2875, 10, -3 }, { -4494, 10, -3 }, { 31937, 10, -4 }, { -40357, 10, -4 }, { -20688, 10, -4 }, { -14731, 10, -4 }, { -1951, 10, -4 }, { -54005, 10, -4 }, { 295, 10, -2 }, { 2121, 10, -3 }, { -15477, 10, -4 } }, z { { 8069, 10, -4 }, { -10351, 10, -4 }, { 15115, 10, -4 }, { -39, 10, -4 }, { 8585, 10, -4 }, { 9231, 10, -4 }, { -1758, 10, -3 }, { 11183, 10, -4 }, { -11377, 10, -4 }, { -20234, 10, -4 }, { -9366, 10, -4 }, { -419, 10, -4 }, { -5901, 10, -4 }, { 5961, 10, -4 }, { 12534, 10, -4 }, { -11199, 10, -4 }, { -6219, 10, -4 }, { 5163, 10, -4 }, { 1584, 10, -4 }, { -154, 10, -3 }, { 13335, 10, -4 }, { 16573, 10, -4 }, { -143, 10, -4 }, { 10682, 10, -4 }, { -9988, 10, -4 }, { 6629, 10, -4 }, { -2029, 10, -3 }, { 577, 10, -3 }, { -14236, 10, -4 }, { 2946, 10, -4 }, { 23484, 10, -4 }, { -19277, 10, -4 }, { -15651, 10, -4 }, { -2532, 10, -4 }, { 14031, 10, -4 }, { 8214, 10, -4 }, { -1151, 10, -4 }, { -7137, 10, -4 }, { -12631, 10, -4 }, { 22682, 10, -4 }, { -24739, 10, -4 }, { -14585, 10, -4 }, { 22214, 10, -4 }, { 15642, 10, -4 }, { 25697, 10, -4 }, { 19471, 10, -4 }, { -393, 10, -3 }, { 12876, 10, -4 }, { -28623, 10, -4 }, { 2862, 10, -4 }, { -1729, 10, -4 }, { -16638, 10, -4 }, { 5975, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436B21300000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 533573, 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 { 97045, 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 { "10006869 2 18340781386127461011", "10366900 7 17767699612764058492", "1100329 8 18338522911338407642", "11513181 2 17268053658680669534", "121448 382 18266751353390196372", "12156800 1 14395844973327595686", "12712778 12 17904465648488564704", "12788726 201 18050569835259847040", "133893 2 17604131667026703306", "13615921 28 18271225171629752406", "14251740 79 18119266192624716974", "14251757 5 17323810340671013236", "14840074 17 17545050307393208890", "14955137 171 17764038969436002323", "15415430 2 17978798131393290091", "15840311 113 14961651900229667825", "20600515 1 17626939786141294776", "20764821 26 17472699607871123602", "20905425 154 18340769367759343119", "22113638 7 17977096864561410546", "23419403 2 15312555921285796179", "23558518 356 18127421261161545937", "3027735 51 18266457788117327947", "35225 105 17831562542324222238", "57307002 85 17624166040997117868", "81228 2 17980780533989777809" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49641, 10, -2 }, { 617, 10, -2 }, { 588, 10, -2 }, { 172, 10, -2 }, { 273, 10, -2 }, { 419, 10, -2 }, { 37, 10, -2 }, { -3, 10, -2 }, { 252, 10, -2 }, { -281, 10, -2 }, { -265, 10, -2 }, { 45, 10, -2 }, { -22, 10, -2 }, { 51, 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 { 1039149, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2772, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 4, 90, 2, 5, 29, 98, 39, 82, 34, 17, 106, 62, 75, 70, 27, 16, 96, 38, 53, 100, 9, 35, 109, 105, 11, 60, 64, 84, 43, 42, 74, 76, 48, 80, 103, 61, 37, 55, 31, 25, 54, 33, 57, 12, 40, 85, 72, 65, 36, 95, 8, 19, 58, 66, 108, 87, 79, 101, 63, 93, 14, 71, 77, 46, 51, 50, 73, 22, 13, 41, 10, 52, 107, 94, 111, 67, 26, 30, 24, 89, 56, 81, 28, 99, 91, 68, 15, 20, 21, 32, 7, 47, 83, 45, 23, 69, 86, 6, 78, 92, 88, 97, 44, 3, 104, 102, 1, 18, 59, 110, 49 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.56", "10 -0.62", "11 -0.9", "12 0.28", "13 0.28", "14 0.28", "15 0.54", "17 0.27", "2 -0.68", "20 0.11", "22 0.04", "23 0.23", "24 0.28", "25 0.41", "26 0.28", "27 0.47", "3 -0.68", "39 0.4", "4 -0.68", "40 0.4", "41 0.36", "42 0.36", "45 0.15", "49 0.15", "5 -0.68", "50 0.4", "51 0.4", "52 0.4", "53 0.4", "6 0.05", "7 -0.99", "8 -0.57", "9 -0.57" } }, { 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 { 9, 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 { "19", "1 1 acceptor", "1 11 cation", "1 11 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 7 cation", "1 7 donor", "3 6 8 22 cation", "3 6 9 20 cation", "3 9 10 27 cation", "5 1 12 13 14 15 rings", "5 6 8 20 22 23 rings", "6 9 10 20 23 25 27 rings" } } }, count { heavy-atom 27, atom-chiral 6, atom-chiral-def 4, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }