PC-Compounds ::= { { id { id cid 17435 }, 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 }, element { s, s, p, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 3, 8, 3, 5, 6, 10, 16, 18, 19, 10, 9, 10, 20, 11, 12, 13, 21, 14, 22, 15, 23, 15, 24, 25, 17, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 9, bottom 10, below 20, 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 }, conformers { { x { { 6069, 10, -4 }, { 29937, 10, -4 }, { 25715, 10, -4 }, { -3309, 10, -4 }, { 29098, 10, -4 }, { 36092, 10, -4 }, { 2788, 10, -4 }, { -5016, 10, -4 }, { -19506, 10, -4 }, { -1327, 10, -4 }, { -25931, 10, -4 }, { -26026, 10, -4 }, { -39288, 10, -4 }, { -39383, 10, -4 }, { -46013, 10, -4 }, { -212, 10, -4 }, { -2925, 10, -4 }, { 42235, 10, -4 }, { 37003, 10, -4 }, { -3229, 10, -4 }, { -20998, 10, -4 }, { -20955, 10, -4 }, { -44446, 10, -4 }, { -44621, 10, -4 }, { -56411, 10, -4 }, { 10351, 10, -4 }, { -646, 10, -3 }, { -13411, 10, -4 }, { 3122, 10, -4 }, { -656, 10, -4 }, { 49709, 10, -4 }, { 44069, 10, -4 }, { 43078, 10, -4 }, { 41508, 10, -4 }, { 27126, 10, -4 }, { 43393, 10, -4 } }, y { { -15288, 10, -4 }, { -991, 10, -4 }, { -8005, 10, -4 }, { 21329, 10, -4 }, { 2799, 10, -4 }, { -19756, 10, -4 }, { 12212, 10, -4 }, { -2061, 10, -4 }, { -5896, 10, -4 }, { 11011, 10, -4 }, { -1994, 10, -4 }, { -1322, 10, -3 }, { -5528, 10, -4 }, { -16754, 10, -4 }, { -12907, 10, -4 }, { 34379, 10, -4 }, { 44582, 10, -4 }, { 7931, 10, -4 }, { -31843, 10, -4 }, { -692, 10, -4 }, { 3598, 10, -4 }, { -16265, 10, -4 }, { -257, 10, -3 }, { -22502, 10, -4 }, { -15668, 10, -4 }, { 34763, 10, -4 }, { 36518, 10, -4 }, { 44185, 10, -4 }, { 4246, 10, -3 }, { 54696, 10, -4 }, { 9, 10, -4 }, { 15647, 10, -4 }, { 12456, 10, -4 }, { -39473, 10, -4 }, { -35272, 10, -4 }, { -30353, 10, -4 } }, z { { -1789, 10, -4 }, { 19743, 10, -4 }, { 1912, 10, -4 }, { 544, 10, -3 }, { -9887, 10, -4 }, { -2742, 10, -4 }, { -1481, 10, -3 }, { 3468, 10, -4 }, { 1389, 10, -4 }, { -3345, 10, -4 }, { -10234, 10, -4 }, { 1116, 10, -3 }, { -12146, 10, -4 }, { 9246, 10, -4 }, { -2405, 10, -4 }, { 447, 10, -4 }, { 11296, 10, -4 }, { -11358, 10, -4 }, { 4616, 10, -4 }, { 14208, 10, -4 }, { -18107, 10, -4 }, { 2027, 10, -3 }, { -21236, 10, -4 }, { 16828, 10, -4 }, { -3899, 10, -4 }, { -2442, 10, -4 }, { -8296, 10, -4 }, { 14422, 10, -4 }, { 20176, 10, -4 }, { 7811, 10, -4 }, { -10485, 10, -4 }, { -384, 10, -3 }, { -21272, 10, -4 }, { -178, 10, -3 }, { 7784, 10, -4 }, { 13355, 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 "0000441B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 320952, 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 { 10148, 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 { "12553582 1 18341332283368590246", "12707595 3 18337107985685855731", "12788726 201 18268440031166957677", "13134695 92 18340481253174207781", "13583140 156 13901348062498372206", "13955234 65 18052260893223951027", "14178342 30 17903906769911380482", "14866123 147 17689996730802862619", "1813 80 17988374735784350229", "18785283 64 17902514019238320041", "20600515 1 17969199214335923992", "20645477 70 18040433300024764946", "20671657 53 18342458162238225379", "21250096 35 18409450305895960839", "23175994 123 18410009932082641695", "23419403 2 17537954338642048140", "23526113 38 18040999578598485483", "23557571 272 18192690307537697392", "23558518 356 17620473511119166653", "23559900 14 18042395855529664786", "23598288 3 18127130771232324476", "312423 11 18265346018943149806", "3286 77 17917704665623969066", "532947 4 17982169225523364080", "537710 114 18261396693028671670", "7164475 11 18266178340470344604", "7364860 26 18123190374998628425", "81228 2 18193838141579042577" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37908, 10, -2 }, { 798, 10, -2 }, { 394, 10, -2 }, { 142, 10, -2 }, { 131, 10, -2 }, { 511, 10, -2 }, { -21, 10, -2 }, { -653, 10, -2 }, { 77, 10, -2 }, { -165, 10, -2 }, { -14, 10, -1 }, { -43, 10, -2 }, { 23, 10, -2 }, { -14, 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 { 718328, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2365, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 65, 94, 70, 112, 73, 128, 34, 58, 51, 43, 9, 105, 81, 99, 117, 31, 15, 85, 29, 114, 77, 111, 127, 60, 8, 21, 76, 62, 42, 16, 107, 104, 79, 10, 52, 41, 54, 106, 130, 30, 3, 24, 125, 7, 14, 47, 87, 35, 44, 108, 40, 18, 75, 110, 46, 126, 32, 103, 64, 66, 19, 92, 69, 11, 93, 74, 22, 50, 115, 78, 33, 59, 91, 86, 88, 90, 2, 23, 129, 72, 71, 56, 63, 25, 124, 45, 109, 83, 96, 17, 28, 84, 123, 26, 121, 97, 102, 27, 4, 6, 113, 36, 5, 119, 68, 49, 37, 48, 12, 100, 118, 38, 13, 20, 95, 55, 61, 116, 82, 98, 67, 101, 120, 80, 39, 89, 53, 122, 57 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.48", "10 0.66", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.28", "18 0.28", "19 0.28", "2 -0.68", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "3 1.47", "4 -0.43", "5 -0.55", "6 -0.55", "7 -0.57", "8 0.43", "9 -0.14" } }, { 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 { 8, 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 7 acceptor", "6 9 11 12 13 14 15 rings" } } }, 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 } } }