PC-Compounds ::= { { id { id cid 44119678 }, 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 { br, o, o, 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, 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, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 17, 20, 53, 20, 5, 6, 21, 22, 7, 23, 24, 8, 25, 26, 9, 27, 28, 10, 29, 30, 11, 31, 32, 12, 33, 34, 13, 35, 36, 14, 37, 38, 15, 39, 40, 16, 41, 42, 17, 43, 44, 18, 45, 46, 19, 47, 20, 48, 49, 50, 51, 52 }, 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, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 1, top 15, bottom 19, below 47, 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 { { -98487, 10, -4 }, { 106852, 10, -4 }, { 9686, 10, -3 }, { -6242, 10, -4 }, { -19506, 10, -4 }, { 6471, 10, -4 }, { -31798, 10, -4 }, { 19365, 10, -4 }, { -44739, 10, -4 }, { 32085, 10, -4 }, { -57042, 10, -4 }, { 44979, 10, -4 }, { -69951, 10, -4 }, { 57688, 10, -4 }, { -82664, 10, -4 }, { 7061, 10, -3 }, { -95871, 10, -4 }, { 83125, 10, -4 }, { -107746, 10, -4 }, { 96009, 10, -4 }, { -6181, 10, -4 }, { -5849, 10, -4 }, { -20064, 10, -4 }, { -19585, 10, -4 }, { 6341, 10, -4 }, { 6392, 10, -4 }, { -3135, 10, -3 }, { -31718, 10, -4 }, { 19497, 10, -4 }, { 194, 10, -2 }, { -45256, 10, -4 }, { -44698, 10, -4 }, { 32127, 10, -4 }, { 3188, 10, -3 }, { -57238, 10, -4 }, { -56429, 10, -4 }, { 44946, 10, -4 }, { 4518, 10, -3 }, { -69677, 10, -4 }, { -70248, 10, -4 }, { 57573, 10, -4 }, { 57617, 10, -4 }, { -82897, 10, -4 }, { -81819, 10, -4 }, { 70738, 10, -4 }, { 70768, 10, -4 }, { -95723, 10, -4 }, { 83112, 10, -4 }, { 831, 10, -2 }, { -108417, 10, -4 }, { -117178, 10, -4 }, { -106904, 10, -4 }, { 115244, 10, -4 } }, y { { -16102, 10, -4 }, { -639, 10, -3 }, { 1335, 10, -3 }, { 316, 10, -3 }, { -3918, 10, -4 }, { -4944, 10, -4 }, { 4767, 10, -4 }, { 2898, 10, -4 }, { -2872, 10, -4 }, { -5196, 10, -4 }, { 5903, 10, -4 }, { 2722, 10, -4 }, { -1641, 10, -4 }, { -5386, 10, -4 }, { 6671, 10, -4 }, { 2429, 10, -4 }, { -201, 10, -4 }, { -5934, 10, -4 }, { 9074, 10, -4 }, { 1612, 10, -4 }, { 6277, 10, -4 }, { 12381, 10, -4 }, { -13041, 10, -4 }, { -7095, 10, -4 }, { -8325, 10, -4 }, { -13957, 10, -4 }, { 13788, 10, -4 }, { 8041, 10, -4 }, { 6302, 10, -4 }, { 119, 10, -2 }, { -11791, 10, -4 }, { -6321, 10, -4 }, { -1412, 10, -3 }, { -8727, 10, -4 }, { 9169, 10, -4 }, { 14926, 10, -4 }, { 11641, 10, -4 }, { 626, 10, -3 }, { -4907, 10, -4 }, { -10712, 10, -4 }, { -8767, 10, -4 }, { -144, 10, -2 }, { 9848, 10, -4 }, { 15856, 10, -4 }, { 5897, 10, -4 }, { 11422, 10, -4 }, { -3794, 10, -4 }, { -9272, 10, -4 }, { -14741, 10, -4 }, { 12356, 10, -4 }, { 4107, 10, -4 }, { 17999, 10, -4 }, { -1587, 10, -4 } }, z { { -7458, 10, -4 }, { 1325, 10, -4 }, { -3762, 10, -4 }, { -1552, 10, -4 }, { 1388, 10, -4 }, { 1215, 10, -4 }, { -1357, 10, -4 }, { -1351, 10, -4 }, { 154, 10, -3 }, { 1443, 10, -4 }, { -89, 10, -3 }, { -894, 10, -4 }, { 2369, 10, -4 }, { 1886, 10, -4 }, { 125, 10, -4 }, { -742, 10, -4 }, { 3701, 10, -4 }, { 1991, 10, -4 }, { 1456, 10, -4 }, { -432, 10, -4 }, { -12075, 10, -4 }, { 4389, 10, -4 }, { -4678, 10, -4 }, { 11887, 10, -4 }, { 1165, 10, -3 }, { -5033, 10, -4 }, { 4862, 10, -4 }, { -11823, 10, -4 }, { -11778, 10, -4 }, { 4918, 10, -4 }, { -4822, 10, -4 }, { 11952, 10, -4 }, { -4935, 10, -4 }, { 11827, 10, -4 }, { -11356, 10, -4 }, { 5313, 10, -4 }, { 5491, 10, -4 }, { -11275, 10, -4 }, { 1284, 10, -3 }, { -3764, 10, -4 }, { 12322, 10, -4 }, { -4367, 10, -4 }, { -10386, 10, -4 }, { 6079, 10, -4 }, { -11149, 10, -4 }, { 5541, 10, -4 }, { 14039, 10, -4 }, { 12428, 10, -4 }, { -4532, 10, -4 }, { -8978, 10, -4 }, { 3993, 10, -4 }, { 7746, 10, -4 }, { -333, 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 "02A1367E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 5208, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 26377, 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 { "14251764 46 18410575084673641426", "14251920 1 18410575076073144330", "14344974 52 18059852913354510632", "15061470 23 18412824676869479017", "15510794 2 18131637780927117070", "155225 1 18408324411349845188", "21362267 2 17677041460329461276", "21362267 20 18410854386931274563", "21362267 313 18189892015789798640", "232437 2 18412544310210179699", "23521765 1 18341894086539083778", "23528940 14 18200876293195967463", "23581129 1 18409449180461275504", "33684 2 18410575080368111618", "59521270 166 17749102276599577863", "67123 10 18410856563934756871", "8209 1 18410575080373386376" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 40579, 10, -2 }, { 4834, 10, -2 }, { 105, 10, -2 }, { 68, 10, -2 }, { 1532, 10, -2 }, { 18, 10, -2 }, { 2, 10, -2 }, { 3, 10, -1 }, { 126, 10, -2 }, { -147, 10, -2 }, { 12, 10, -2 }, { -36, 10, -2 }, { 4, 10, -2 }, { -102, 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 { 728109, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2622, 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, 78, 4, 38, 52, 3, 27, 73, 70, 26, 117, 87, 83, 72, 60, 80, 28, 69, 34, 89, 22, 40, 102, 95, 94, 97, 19, 17, 8, 56, 21, 74, 85, 92, 46, 64, 55, 24, 23, 61, 25, 18, 110, 93, 62, 45, 31, 81, 107, 90, 33, 16, 50, 53, 112, 13, 66, 65, 67, 11, 103, 105, 57, 29, 20, 111, 36, 100, 37, 115, 10, 82, 42, 84, 5, 47, 86, 54, 32, 71, 77, 15, 96, 9, 2, 12, 51, 98, 99, 14, 116, 91, 104, 35, 49, 109, 41, 58, 44, 118, 88, 119, 68, 39, 59, 108, 114, 48, 113, 30, 101, 106, 79, 6, 75, 63, 43, 7, 76 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 -0.23", "17 0.23", "18 0.06", "2 -0.65", "20 0.66", "3 -0.57", "53 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 { 15, 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 2 acceptor", "1 3 acceptor", "3 1 17 19 hydrophobe", "3 2 3 20 anion" } } }, count { heavy-atom 20, 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 } } }