PC-Compounds ::= { { id { id cid 66340 }, 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 }, element { br, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 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, 13, 14, 14, 14, 15, 15, 16, 16, 16 }, aid2 { 15, 17, 44, 17, 5, 6, 18, 19, 7, 20, 21, 8, 22, 23, 9, 24, 25, 10, 26, 27, 11, 28, 29, 12, 30, 31, 13, 32, 33, 14, 34, 35, 15, 36, 37, 16, 38, 39, 17, 40, 41, 42, 43 }, order { single, 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 } }, stereo { tetrahedral { center 15, above 1, top 13, bottom 17, below 40, 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 }, conformers { { x { { 71884, 10, -4 }, { 55159, 10, -4 }, { 6586, 10, -3 }, { -19641, 10, -4 }, { -7259, 10, -4 }, { -3248, 10, -3 }, { 5918, 10, -4 }, { -44856, 10, -4 }, { 18652, 10, -4 }, { -57669, 10, -4 }, { 31466, 10, -4 }, { -70016, 10, -4 }, { 43871, 10, -4 }, { -82792, 10, -4 }, { 56919, 10, -4 }, { -95118, 10, -4 }, { 60102, 10, -4 }, { -19857, 10, -4 }, { -1904, 10, -3 }, { -7889, 10, -4 }, { -7133, 10, -4 }, { -32139, 10, -4 }, { -33163, 10, -4 }, { 6629, 10, -4 }, { 5564, 10, -4 }, { -4532, 10, -3 }, { -44059, 10, -4 }, { 19172, 10, -4 }, { 17954, 10, -4 }, { -57103, 10, -4 }, { -58585, 10, -4 }, { 31134, 10, -4 }, { 31955, 10, -4 }, { -69006, 10, -4 }, { -70698, 10, -4 }, { 43697, 10, -4 }, { 43234, 10, -4 }, { -82257, 10, -4 }, { -83775, 10, -4 }, { 56852, 10, -4 }, { -96126, 10, -4 }, { -104137, 10, -4 }, { -94602, 10, -4 }, { 56885, 10, -4 } }, y { { -15478, 10, -4 }, { 19859, 10, -4 }, { 117, 10, -2 }, { 575, 10, -4 }, { -6072, 10, -4 }, { -4797, 10, -4 }, { -1001, 10, -4 }, { 2074, 10, -4 }, { -7689, 10, -4 }, { -3055, 10, -4 }, { -2389, 10, -4 }, { 4058, 10, -4 }, { -9189, 10, -4 }, { -826, 10, -4 }, { -3546, 10, -4 }, { 5979, 10, -4 }, { 9798, 10, -4 }, { -1207, 10, -4 }, { 11424, 10, -4 }, { -1692, 10, -3 }, { -4391, 10, -4 }, { -3187, 10, -4 }, { -15619, 10, -4 }, { 9807, 10, -4 }, { -2319, 10, -4 }, { 318, 10, -4 }, { 12912, 10, -4 }, { -6206, 10, -4 }, { -18506, 10, -4 }, { -1464, 10, -4 }, { -1386, 10, -3 }, { -4082, 10, -4 }, { 8436, 10, -4 }, { 14884, 10, -4 }, { 2295, 10, -4 }, { -8213, 10, -4 }, { -19933, 10, -4 }, { 1157, 10, -4 }, { -11672, 10, -4 }, { -2751, 10, -4 }, { 3904, 10, -4 }, { 2347, 10, -4 }, { 16828, 10, -4 }, { 28668, 10, -4 } }, z { { -566, 10, -4 }, { -5883, 10, -4 }, { 12424, 10, -4 }, { -3779, 10, -4 }, { 2268, 10, -4 }, { 2587, 10, -4 }, { -3675, 10, -4 }, { -321, 10, -3 }, { 1597, 10, -4 }, { 3385, 10, -4 }, { -4885, 10, -4 }, { -2176, 10, -4 }, { 1037, 10, -4 }, { 4645, 10, -4 }, { -4493, 10, -4 }, { -1089, 10, -4 }, { 1813, 10, -4 }, { -14597, 10, -4 }, { -2295, 10, -4 }, { 759, 10, -4 }, { 13107, 10, -4 }, { 13431, 10, -4 }, { 942, 10, -4 }, { -1905, 10, -4 }, { -14566, 10, -4 }, { -14026, 10, -4 }, { -1723, 10, -4 }, { 12454, 10, -4 }, { -88, 10, -4 }, { 14223, 10, -4 }, { 1746, 10, -4 }, { -15713, 10, -4 }, { -3297, 10, -4 }, { -728, 10, -4 }, { -1298, 10, -3 }, { 11972, 10, -4 }, { -1123, 10, -4 }, { 15413, 10, -4 }, { 3388, 10, -4 }, { -15408, 10, -4 }, { -11791, 10, -4 }, { 3938, 10, -4 }, { 278, 10, -4 }, { -1926, 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 "0001032400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 44414, 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 { 25429, 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 { "11315181 36 17846782919554584347", "11638347 137 16805317778087111250", "125118 31 18333453131536417333", "14123256 10 14692571005291276015", "14251764 18 18060142037958398681", "14251764 46 17561082492954969534", "155225 1 18059854013531426536", "15716309 27 18342457041368020175", "16120349 18 18410853291718738917", "20281389 69 18343863307617202608", "20621476 8 18113899343062103575", "21150785 3 16128657453339790457", "21315763 28 18411138008857278453", "22224240 67 18113336419068669427", "232437 2 18408887326706144739", "23521765 1 18341895178178377167", "246663 6 10015864293451230813", "33684 2 18341894070213990799", "5283156 175 17704073967172685102", "67123 10 18342738525493685047", "8209 1 18187366515307082255" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34406, 10, -2 }, { 3036, 10, -2 }, { 124, 10, -2 }, { 78, 10, -2 }, { 3888, 10, -2 }, { 31, 10, -2 }, { -6, 10, -2 }, { 353, 10, -2 }, { -198, 10, -2 }, { -304, 10, -2 }, { -2, 10, -2 }, { -46, 10, -2 }, { 9, 10, -2 }, { 53, 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 { 617886, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2226, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 33, 66, 29, 105, 34, 15, 30, 107, 80, 23, 71, 46, 104, 28, 83, 99, 95, 42, 39, 10, 9, 45, 62, 6, 65, 115, 24, 31, 116, 56, 94, 48, 103, 61, 60, 73, 11, 59, 41, 72, 102, 91, 32, 40, 55, 78, 20, 44, 4, 38, 26, 22, 54, 7, 5, 58, 86, 53, 90, 89, 101, 79, 52, 118, 109, 12, 87, 97, 8, 74, 35, 88, 36, 106, 114, 63, 119, 81, 27, 47, 37, 77, 75, 76, 51, 117, 3, 85, 110, 49, 67, 111, 18, 84, 112, 21, 70, 98, 100, 2, 92, 43, 64, 113, 25, 82, 14, 96, 69, 13, 16, 68, 57, 108, 50, 17, 19, 93 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 -0.23", "15 0.29", "17 0.66", "2 -0.65", "3 -0.57", "44 0.5" } }, { 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 { 12, 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 { "5", "1 1 hydrophobe", "1 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 17 anion" } } }, count { heavy-atom 17, 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 } } }