PC-Compounds ::= { { id { id cid 24762154 }, 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 { p, f, o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 3, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 2, 3, 4, 13, 17, 6, 7, 20, 21, 8, 22, 23, 9, 24, 25, 10, 26, 27, 11, 28, 29, 12, 30, 31, 13, 32, 33, 14, 34, 35, 36, 37, 15, 38, 39, 16, 40, 41, 42, 43, 44, 18, 19, 45, 46, 47, 48, 49, 50, 51 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 2, top 3, bottom 4, 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 { { -41607, 10, -4 }, { -28512, 10, -4 }, { -46612, 10, -4 }, { -51477, 10, -4 }, { 569, 10, -3 }, { 16568, 10, -4 }, { -7515, 10, -4 }, { 29957, 10, -4 }, { -19019, 10, -4 }, { 40905, 10, -4 }, { -32324, 10, -4 }, { 5382, 10, -3 }, { -38113, 10, -4 }, { 64666, 10, -4 }, { 77667, 10, -4 }, { 88371, 10, -4 }, { -37169, 10, -4 }, { -43932, 10, -4 }, { -31364, 10, -4 }, { 8923, 10, -4 }, { 419, 10, -3 }, { 13157, 10, -4 }, { 18083, 10, -4 }, { -6088, 10, -4 }, { -1024, 10, -3 }, { 28431, 10, -4 }, { 33315, 10, -4 }, { -15952, 10, -4 }, { -20568, 10, -4 }, { 37436, 10, -4 }, { 42834, 10, -4 }, { -30984, 10, -4 }, { -39578, 10, -4 }, { 51806, 10, -4 }, { 57393, 10, -4 }, { -3138, 10, -3 }, { -4753, 10, -3 }, { 61152, 10, -4 }, { 66544, 10, -4 }, { 81351, 10, -4 }, { 7582, 10, -3 }, { 90683, 10, -4 }, { 97583, 10, -4 }, { 85123, 10, -4 }, { -29071, 10, -4 }, { -48131, 10, -4 }, { -36894, 10, -4 }, { -52287, 10, -4 }, { -25222, 10, -4 }, { -2504, 10, -3 }, { -39353, 10, -4 } }, y { { 1475, 10, -4 }, { -1771, 10, -4 }, { -12928, 10, -4 }, { 8471, 10, -4 }, { 18055, 10, -4 }, { 9482, 10, -4 }, { 16984, 10, -4 }, { 9949, 10, -4 }, { 24654, 10, -4 }, { 1583, 10, -4 }, { 24557, 10, -4 }, { 1825, 10, -4 }, { 10685, 10, -4 }, { -6834, 10, -4 }, { -6324, 10, -4 }, { -15182, 10, -4 }, { -22636, 10, -4 }, { -32508, 10, -4 }, { -29534, 10, -4 }, { 28525, 10, -4 }, { 14777, 10, -4 }, { -933, 10, -4 }, { 12836, 10, -4 }, { 20699, 10, -4 }, { 6396, 10, -4 }, { 6413, 10, -4 }, { 20369, 10, -4 }, { 35127, 10, -4 }, { 20852, 10, -4 }, { -8766, 10, -4 }, { 5417, 10, -4 }, { 29594, 10, -4 }, { 30485, 10, -4 }, { -1789, 10, -4 }, { 12157, 10, -4 }, { 4849, 10, -4 }, { 11679, 10, -4 }, { -17203, 10, -4 }, { -3388, 10, -4 }, { 3989, 10, -4 }, { -9586, 10, -4 }, { -12001, 10, -4 }, { -14658, 10, -4 }, { -25631, 10, -4 }, { -17688, 10, -4 }, { -27264, 10, -4 }, { -40082, 10, -4 }, { -37548, 10, -4 }, { -22878, 10, -4 }, { -37985, 10, -4 }, { -3327, 10, -3 } }, z { { 5352, 10, -4 }, { 13248, 10, -4 }, { 73, 10, -4 }, { 14104, 10, -4 }, { 1349, 10, -4 }, { -5174, 10, -4 }, { -6321, 10, -4 }, { 2245, 10, -4 }, { 263, 10, -4 }, { -4414, 10, -4 }, { -7324, 10, -4 }, { 3794, 10, -4 }, { -978, 10, -3 }, { -2636, 10, -4 }, { 5384, 10, -4 }, { -788, 10, -4 }, { -4078, 10, -4 }, { -13469, 10, -4 }, { 8173, 10, -4 }, { 1693, 10, -4 }, { 11705, 10, -4 }, { -5696, 10, -4 }, { -1551, 10, -3 }, { -16542, 10, -4 }, { -7128, 10, -4 }, { 12519, 10, -4 }, { 2954, 10, -4 }, { 1451, 10, -4 }, { 10424, 10, -4 }, { -5488, 10, -4 }, { -14505, 10, -4 }, { -16971, 10, -4 }, { -1627, 10, -4 }, { 13953, 10, -4 }, { 4685, 10, -4 }, { -16127, 10, -4 }, { -15296, 10, -4 }, { -331, 10, -3 }, { -12879, 10, -4 }, { 5857, 10, -4 }, { 15686, 10, -4 }, { -11004, 10, -4 }, { 51, 10, -2 }, { -1091, 10, -4 }, { -9555, 10, -4 }, { -2212, 10, -3 }, { -17051, 10, -4 }, { -8485, 10, -4 }, { 14255, 10, -4 }, { 5259, 10, -4 }, { 14675, 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 "0179D72A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 14467, 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 { 10149, 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 { "11036077 4 18202010941100638529", "11393246 34 18272085019618691110", "12091667 2 16443635588821239356", "125118 31 9871166356208866150", "14251740 79 18261110785624547753", "14251751 18 18411701010936051636", "14344974 204 18130505336070858398", "14461889 52 18340475760744590264", "14598715 104 11386378084344103822", "14729087 3 10087630491280510044", "15183329 4 15864068763587367464", "15348495 7 18202559601339767656", "15716309 27 18411983538375084568", "15880784 105 18272089452130474664", "17780758 139 17989490718801811865", "18927931 339 18334580135391753533", "20281389 69 9799684905757029676", "21054139 6 18113334198733743954", "21623969 137 17560803208970548118", "23559900 14 18337101384332548217", "270888 7 9222695292334119623", "328310 18 12973874884410909199", "397830 11 18201143452328483184", "445580 160 18410577258623588062", "484985 159 18337376215379396551", "559249 180 18411139152083483235", "636775 72 9078816486890584398", "6431902 208 18334294301134448834", "8863177 126 18343015632145822920" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37585, 10, -2 }, { 2086, 10, -2 }, { 338, 10, -2 }, { 107, 10, -2 }, { 5323, 10, -2 }, { 194, 10, -2 }, { -6, 10, -2 }, { 1317, 10, -2 }, { -126, 10, -2 }, { -627, 10, -2 }, { 7, 10, -1 }, { -133, 10, -2 }, { 23, 10, -2 }, { -42, 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 { 673231, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2424, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 56, 61, 25, 52, 8, 42, 65, 63, 4, 12, 74, 18, 50, 72, 66, 7, 45, 20, 3, 40, 73, 2, 58, 22, 41, 43, 26, 9, 54, 64, 51, 34, 10, 55, 46, 60, 48, 6, 68, 35, 32, 5, 21, 53, 17, 57, 59, 23, 30, 38, 75, 13, 71, 62, 36, 67, 70, 37, 27, 14, 28, 15, 47, 24, 29, 31, 33, 69, 39, 49, 19, 16, 11, 44 } } } } }, 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 1.3", "17 0.28", "2 -0.33", "3 -0.55", "4 -0.7" } }, { 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 { 13, 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 { "2", "1 16 hydrophobe", "3 17 18 19 hydrophobe" } } }, count { heavy-atom 19, 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 1 } } }