PC-Compound ::= { id { id cid 4173375 }, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, element { s, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 33, 33, 33 }, aid2 { 16, 17, 13, 14, 21, 27, 25, 32, 33, 8, 9, 10, 16, 25, 48, 11, 12, 34, 13, 35, 36, 14, 37, 38, 15, 16, 18, 19, 39, 40, 41, 42, 17, 20, 22, 21, 43, 23, 44, 45, 46, 47, 24, 49, 50, 51, 24, 52, 53, 26, 28, 29, 54, 55, 56, 30, 57, 31, 58, 32, 59, 32, 60, 61, 62, 63 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 11, bottom 12, below 34, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { -13495, 10, -4 }, { 6686, 10, -4 }, { -10463, 10, -4 }, { 1372, 10, -3 }, { 63563, 10, -4 }, { -8599, 10, -4 }, { 3019, 10, -4 }, { -21231, 10, -4 }, { -8375, 10, -4 }, { -6364, 10, -4 }, { -21253, 10, -4 }, { -24418, 10, -4 }, { 484, 10, -3 }, { 681, 10, -3 }, { -32889, 10, -4 }, { -10004, 10, -4 }, { -30092, 10, -4 }, { -1584, 10, -3 }, { -35816, 10, -4 }, { -46444, 10, -4 }, { -18771, 10, -4 }, { -39305, 10, -4 }, { -38749, 10, -4 }, { -30227, 10, -4 }, { 13924, 10, -4 }, { 27092, 10, -4 }, { 1072, 10, -4 }, { 38534, 10, -4 }, { 27424, 10, -4 }, { 50889, 10, -4 }, { 39778, 10, -4 }, { 51511, 10, -4 }, { 6347, 10, -3 }, { -29287, 10, -4 }, { -9244, 10, -4 }, { -16677, 10, -4 }, { -14521, 10, -4 }, { -588, 10, -3 }, { 4781, 10, -4 }, { 13355, 10, -4 }, { 15396, 10, -4 }, { 8188, 10, -4 }, { -6831, 10, -4 }, { -42519, 10, -4 }, { -53776, 10, -4 }, { -50067, 10, -4 }, { -46385, 10, -4 }, { 4735, 10, -4 }, { -43699, 10, -4 }, { -34346, 10, -4 }, { -47448, 10, -4 }, { -47666, 10, -4 }, { -32564, 10, -4 }, { 6342, 10, -4 }, { -1598, 10, -4 }, { 7963, 10, -4 }, { 38236, 10, -4 }, { 18594, 10, -4 }, { 59994, 10, -4 }, { 39543, 10, -4 }, { 59464, 10, -4 }, { 58267, 10, -4 }, { 73888, 10, -4 } }, y { { 30668, 10, -4 }, { -794, 10, -3 }, { -27462, 10, -4 }, { 29189, 10, -4 }, { -6921, 10, -4 }, { -421, 10, -3 }, { 1176, 10, -3 }, { -2412, 10, -4 }, { -17103, 10, -4 }, { 6767, 10, -4 }, { 10565, 10, -4 }, { -13305, 10, -4 }, { -18699, 10, -4 }, { 4608, 10, -4 }, { 18242, 10, -4 }, { 15951, 10, -4 }, { 29576, 10, -4 }, { -1531, 10, -3 }, { -20916, 10, -4 }, { 14691, 10, -4 }, { -25317, 10, -4 }, { 4027, 10, -3 }, { -30922, 10, -4 }, { -33123, 10, -4 }, { 18447, 10, -4 }, { 11711, 10, -4 }, { -19122, 10, -4 }, { 19403, 10, -4 }, { -1996, 10, -4 }, { 13091, 10, -4 }, { -8307, 10, -4 }, { -763, 10, -4 }, { -21111, 10, -4 }, { -2074, 10, -4 }, { -2554, 10, -3 }, { -17691, 10, -4 }, { 7013, 10, -4 }, { 16686, 10, -4 }, { -28017, 10, -4 }, { -19108, 10, -4 }, { 5007, 10, -4 }, { 12439, 10, -4 }, { -9483, 10, -4 }, { -19313, 10, -4 }, { 22578, 10, -4 }, { 5615, 10, -4 }, { 13034, 10, -4 }, { 3234, 10, -4 }, { 45363, 10, -4 }, { 47872, 10, -4 }, { 36048, 10, -4 }, { -37003, 10, -4 }, { -40933, 10, -4 }, { -21992, 10, -4 }, { -8552, 10, -4 }, { -20914, 10, -4 }, { 30202, 10, -4 }, { -827, 10, -3 }, { 19021, 10, -4 }, { -19099, 10, -4 }, { -26061, 10, -4 }, { -2417, 10, -3 }, { -24322, 10, -4 } }, z { { -10362, 10, -4 }, { 41743, 10, -4 }, { -29657, 10, -4 }, { -14259, 10, -4 }, { -25, 10, -2 }, { 18023, 10, -4 }, { -2537, 10, -4 }, { 10897, 10, -4 }, { 25073, 10, -4 }, { 27534, 10, -4 }, { 3184, 10, -4 }, { 812, 10, -4 }, { 32535, 10, -4 }, { 34927, 10, -4 }, { 1015, 10, -4 }, { -2333, 10, -4 }, { -6298, 10, -4 }, { -983, 10, -3 }, { 2548, 10, -4 }, { 5911, 10, -4 }, { -19094, 10, -4 }, { -10759, 10, -4 }, { -6716, 10, -4 }, { -17537, 10, -4 }, { -8352, 10, -4 }, { -681, 10, -3 }, { -30644, 10, -4 }, { -6882, 10, -4 }, { -5352, 10, -4 }, { -543, 10, -3 }, { -3897, 10, -4 }, { -3936, 10, -4 }, { -1018, 10, -4 }, { 18363, 10, -4 }, { 18149, 10, -4 }, { 32236, 10, -4 }, { 34894, 10, -4 }, { 22981, 10, -4 }, { 38281, 10, -4 }, { 25631, 10, -4 }, { 28112, 10, -4 }, { 42452, 10, -4 }, { -10608, 10, -4 }, { 10939, 10, -4 }, { 3957, 10, -4 }, { 991, 10, -4 }, { 16732, 10, -4 }, { 2688, 10, -4 }, { -2116, 10, -4 }, { -16889, 10, -4 }, { -16745, 10, -4 }, { -5502, 10, -4 }, { -24721, 10, -4 }, { -39804, 10, -4 }, { -31712, 10, -4 }, { -2234, 10, -3 }, { -7966, 10, -4 }, { -553, 10, -3 }, { -545, 10, -3 }, { -2836, 10, -4 }, { -993, 10, -3 }, { 8122, 10, -4 }, { 9, 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 "003FAE3F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1173458, 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 { 50748, 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 { "11524674 6 17774434963318791524", "11578080 2 17702656821207216929", "12035759 4 18041821992316947729", "12107698 1 18334580169619480206", "12156800 1 17839698739275022751", "12422481 6 18054261866947686219", "12633257 1 15983431873920080239", "12655364 131 16695842498251105630", "13004483 165 18055629766406656733", "140371 6 17317899301145749980", "14114206 34 17458058262143742636", "14279260 333 17751076900414414418", "14659021 117 18189611821114339976", "15274700 242 18040984143182219466", "15361156 5 18042139704344295948", "19315092 285 17198834286495109040", "23419403 2 16486116478747743457", "38695281 34 18121779422602860509", "4015057 19 17896045519581647708", "44062 13 18411984641827894756", "469060 322 16969719265212667242", "57527452 28 17485111882720180055", "70251023 43 18121497122722818601", "9709674 26 18041856124353938424" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64953, 10, -2 }, { 985, 10, -2 }, { 442, 10, -2 }, { 327, 10, -2 }, { 1671, 10, -2 }, { 89, 10, -2 }, { 328, 10, -2 }, { -53, 10, -2 }, { -29, 10, -1 }, { -511, 10, -2 }, { -284, 10, -2 }, { -41, 10, -2 }, { -245, 10, -2 }, { -105, 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 { 1391278, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3627, 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 { 1, 33, 28, 29, 24, 27, 20, 32, 21, 37, 31, 26, 40, 39, 23, 25, 41, 14, 35, 22, 15, 44, 45, 30, 34, 6, 8, 42, 7, 10, 36, 4, 38, 3, 43, 9, 18, 16, 2, 5, 11, 13, 17, 12, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "42", "1 -0.08", "10 0.27", "11 -0.18", "12 -0.14", "13 0.28", "14 0.28", "15 -0.18", "16 0.1", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.56", "20 0.18", "21 0.08", "22 0.18", "23 -0.15", "24 -0.15", "25 0.54", "26 0.09", "27 0.28", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.08", "33 0.28", "4 -0.57", "43 0.15", "44 0.15", "48 0.37", "5 -0.36", "52 0.15", "53 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.81", "60 0.15", "7 -0.49", "8 0.59", "9 0.27" } }, { 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 { 92, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "5 1 11 15 16 17 rings", "6 12 18 19 21 23 24 rings", "6 2 6 9 10 13 14 rings", "6 26 28 29 30 31 32 rings" } } }, count { heavy-atom 33, 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 3 } }