PC-Compounds ::= { { id { id cid 25240476 }, 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 { 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, h }, isotope { { aid 35, value 2 }, { aid 36, value 2 }, { aid 37, value 2 }, { aid 39, value 2 }, { aid 40, value 2 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 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 }, aid2 { 16, 44, 16, 4, 5, 17, 18, 6, 19, 20, 7, 21, 22, 8, 23, 24, 9, 25, 26, 10, 27, 28, 11, 29, 30, 12, 31, 32, 13, 33, 34, 14, 35, 36, 15, 37, 38, 16, 39, 40, 41, 42, 43 }, 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 } }, stereo { tetrahedral { center 13, above 11, top 15, bottom 37, below 38, parity clockwise, 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 { { 82745, 10, -4 }, { 72662, 10, -4 }, { -17563, 10, -4 }, { -4702, 10, -4 }, { -29963, 10, -4 }, { 7671, 10, -4 }, { -42804, 10, -4 }, { 20877, 10, -4 }, { -55553, 10, -4 }, { 33601, 10, -4 }, { -68734, 10, -4 }, { 46484, 10, -4 }, { -81438, 10, -4 }, { 59032, 10, -4 }, { -9419, 10, -3 }, { 71872, 10, -4 }, { -17637, 10, -4 }, { -17837, 10, -4 }, { -4693, 10, -4 }, { -4303, 10, -4 }, { -29813, 10, -4 }, { -29819, 10, -4 }, { 7512, 10, -4 }, { 7296, 10, -4 }, { -42828, 10, -4 }, { -42959, 10, -4 }, { 20745, 10, -4 }, { 21399, 10, -4 }, { -55603, 10, -4 }, { -55201, 10, -4 }, { 33362, 10, -4 }, { 33655, 10, -4 }, { -6928, 10, -3 }, { -68507, 10, -4 }, { 46484, 10, -4 }, { 46723, 10, -4 }, { -81961, 10, -4 }, { -80881, 10, -4 }, { 59188, 10, -4 }, { 58901, 10, -4 }, { -94161, 10, -4 }, { -102934, 10, -4 }, { -95258, 10, -4 }, { 91106, 10, -4 } }, y { { 6534, 10, -4 }, { -13783, 10, -4 }, { 4501, 10, -4 }, { -3774, 10, -4 }, { -4463, 10, -4 }, { 5224, 10, -4 }, { 3851, 10, -4 }, { -2537, 10, -4 }, { -4634, 10, -4 }, { 595, 10, -3 }, { 3151, 10, -4 }, { -2335, 10, -4 }, { -5365, 10, -4 }, { 6414, 10, -4 }, { 2846, 10, -4 }, { -1579, 10, -4 }, { 1062, 10, -3 }, { 11387, 10, -4 }, { -10043, 10, -4 }, { -10513, 10, -4 }, { -10727, 10, -4 }, { -11209, 10, -4 }, { 1172, 10, -3 }, { 11809, 10, -4 }, { 10342, 10, -4 }, { 10448, 10, -4 }, { -9496, 10, -4 }, { -8724, 10, -4 }, { -10886, 10, -4 }, { -11529, 10, -4 }, { 11826, 10, -4 }, { 13119, 10, -4 }, { 9843, 10, -4 }, { 9615, 10, -4 }, { -8643, 10, -4 }, { -915, 10, -3 }, { -11594, 10, -4 }, { -12196, 10, -4 }, { 1261, 10, -3 }, { 12972, 10, -4 }, { 8903, 10, -4 }, { -3728, 10, -4 }, { 9558, 10, -4 }, { 1414, 10, -4 } }, z { { -677, 10, -4 }, { 296, 10, -4 }, { -785, 10, -4 }, { -258, 10, -4 }, { -515, 10, -4 }, { -206, 10, -4 }, { -719, 10, -4 }, { -13, 10, -4 }, { -782, 10, -4 }, { 899, 10, -4 }, { -133, 10, -4 }, { 469, 10, -4 }, { 36, 10, -3 }, { 481, 10, -4 }, { 1459, 10, -4 }, { 123, 10, -4 }, { -9886, 10, -4 }, { 7748, 10, -4 }, { 874, 10, -3 }, { -8901, 10, -4 }, { 8486, 10, -4 }, { -916, 10, -3 }, { -9044, 10, -4 }, { 8561, 10, -4 }, { -9562, 10, -4 }, { 8045, 10, -4 }, { 8473, 10, -4 }, { -9063, 10, -4 }, { -9799, 10, -4 }, { 7749, 10, -4 }, { 10158, 10, -4 }, { -7404, 10, -4 }, { -8813, 10, -4 }, { 8734, 10, -4 }, { -8508, 10, -4 }, { 9062, 10, -4 }, { -8647, 10, -4 }, { 8918, 10, -4 }, { 9517, 10, -4 }, { -8299, 10, -4 }, { 10575, 10, -4 }, { 1759, 10, -4 }, { -7121, 10, -4 }, { -1021, 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 "0181239C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -816, 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 { 20356, 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 18272374187920617185", "12091667 2 18187364333885461605", "13885169 127 18408322160301483973", "14123256 10 17240481407801779545", "14251764 18 18060139825348341819", "14251764 46 18410575088958046214", "17834076 25 18410573989446418436", "18006028 8 18060700593648716113", "20621476 8 18334010588785076045", "21150785 3 12684810013562257453", "21315763 28 18412262844066276105", "22224240 67 15719391750180138889", "232437 2 18409167705542963882", "23521765 1 18341894095134299621", "246663 6 18410294709203277287", "28498 318 18411136917935624391", "33532 11 18334573517063908930", "33684 2 18410573985151451155", "5283156 175 18412827975567327412", "67123 10 18409167731259721356", "8209 1 18410011039841182733" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31753, 10, -2 }, { 3129, 10, -2 }, { 88, 10, -2 }, { 61, 10, -2 }, { 1132, 10, -2 }, { 9, 10, -2 }, { 0, 10, 0 }, { 99, 10, -2 }, { 79, 10, -2 }, { -65, 10, -2 }, { 0, 10, 0 }, { 1, 10, -1 }, { -1, 10, -2 }, { -4, 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 { 574112, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2034, 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, 30, 24, 32, 5, 20, 17, 3, 22, 4, 13, 23, 29, 7, 26, 11, 28, 33, 12, 8, 14, 31, 27, 9, 21, 19, 25, 2, 6, 15, 18, 10, 16 } } } } }, 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 -0.65", "14 0.06", "16 0.66", "2 -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 { "4", "1 1 acceptor", "1 15 hydrophobe", "1 2 acceptor", "3 1 2 16 anion" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 5, covalent-unit 1, tautomers 1 } } }