PC-Compounds ::= { { id { id cid 81860 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13 }, aid2 { 5, 7, 6, 9, 8, 11, 10, 13, 6, 14, 15, 16, 17, 8, 18, 19, 20, 21, 10, 22, 23, 24, 25, 12, 26, 27, 28, 29, 30, 31, 32, 33 }, order { 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 } }, 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 }, conformers { { x { { -11895, 10, -4 }, { 23785, 10, -4 }, { -47532, 10, -4 }, { 59434, 10, -4 }, { -114, 10, -4 }, { 12017, 10, -4 }, { -23614, 10, -4 }, { -358, 10, -2 }, { 35517, 10, -4 }, { 47703, 10, -4 }, { -593, 10, -2 }, { -71404, 10, -4 }, { 71204, 10, -4 }, { 113, 10, -4 }, { 35, 10, -4 }, { 11807, 10, -4 }, { 11837, 10, -4 }, { -23739, 10, -4 }, { -23803, 10, -4 }, { -3555, 10, -3 }, { -35749, 10, -4 }, { 3561, 10, -3 }, { 35722, 10, -4 }, { 47436, 10, -4 }, { 47682, 10, -4 }, { -59501, 10, -4 }, { -59441, 10, -4 }, { -713, 10, -2 }, { -71355, 10, -4 }, { -80664, 10, -4 }, { 79868, 10, -4 }, { 71542, 10, -4 }, { 71677, 10, -4 } }, y { { -3781, 10, -4 }, { 3051, 10, -4 }, { 3258, 10, -4 }, { -3988, 10, -4 }, { 4191, 10, -4 }, { -4909, 10, -4 }, { 425, 10, -3 }, { -4779, 10, -4 }, { -4985, 10, -4 }, { 404, 10, -3 }, { -4698, 10, -4 }, { 4387, 10, -4 }, { 3962, 10, -4 }, { 10628, 10, -4 }, { 10692, 10, -4 }, { -11512, 10, -4 }, { -11246, 10, -4 }, { 1062, 10, -3 }, { 10823, 10, -4 }, { -11449, 10, -4 }, { -11046, 10, -4 }, { -11187, 10, -4 }, { -11718, 10, -4 }, { 10871, 10, -4 }, { 10141, 10, -4 }, { -10729, 10, -4 }, { -11389, 10, -4 }, { 1058, 10, -3 }, { 11229, 10, -4 }, { -1426, 10, -4 }, { -2691, 10, -4 }, { 10722, 10, -4 }, { 9682, 10, -4 } }, z { { -209, 10, -4 }, { -223, 10, -4 }, { 197, 10, -4 }, { 41, 10, -3 }, { -165, 10, -4 }, { -63, 10, -4 }, { -82, 10, -4 }, { -136, 10, -4 }, { 85, 10, -4 }, { -104, 10, -4 }, { -6, 10, -3 }, { 314, 10, -4 }, { 37, 10, -4 }, { -9041, 10, -4 }, { 8668, 10, -4 }, { -8817, 10, -4 }, { 8887, 10, -4 }, { 8846, 10, -4 }, { -886, 10, -3 }, { 8567, 10, -4 }, { -9137, 10, -4 }, { 913, 10, -3 }, { -8571, 10, -4 }, { 8473, 10, -4 }, { -9219, 10, -4 }, { -9206, 10, -4 }, { 8617, 10, -4 }, { 9344, 10, -4 }, { -8236, 10, -4 }, { 128, 10, -4 }, { 487, 10, -4 }, { 8636, 10, -4 }, { -928, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00013FC400000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 228265, 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 { 203, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10968037 39 18411418419378412503", "12091667 2 18409449190027091179", "13533116 47 16805591543882518320", "1420 363 18334580139523183834", "14251764 46 18410573989446418434", "17834076 25 18410293613986623299", "20621476 8 18408887300012739887", "20767249 213 18408604777401612428", "21130983 4 18334860532500549236", "23402539 116 18412539933907452799", "23521765 1 18341895194640646149", "33684 2 18410854356326860970", "42788 4 18410573989446437925", "8209 1 18410855464423142100" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 24406, 10, -2 }, { 207, 10, -1 }, { 77, 10, -2 }, { 59, 10, -2 }, { 56, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { -166, 10, -2 }, { -21, 10, -2 }, { -6, 10, -2 }, { 0, 10, 0 }, { -2, 10, -2 }, { 0, 10, 0 }, { -2, 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 { 436157, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1593, 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 { 4, 63, 122, 84, 88, 73, 119, 23, 25, 53, 39, 67, 22, 43, 87, 29, 75, 68, 30, 58, 77, 96, 1, 16, 120, 82, 121, 35, 100, 44, 83, 59, 49, 19, 89, 47, 8, 13, 46, 27, 78, 76, 66, 21, 33, 86, 45, 90, 103, 6, 106, 85, 98, 20, 9, 51, 52, 65, 64, 99, 116, 26, 94, 113, 55, 37, 109, 62, 97, 104, 10, 118, 32, 102, 14, 110, 107, 56, 42, 48, 36, 71, 115, 108, 11, 12, 112, 61, 31, 18, 38, 57, 3, 93, 69, 15, 70, 81, 105, 2, 50, 34, 72, 92, 101, 80, 17, 40, 91, 41, 28, 74, 7, 24, 60, 54, 5, 117, 79, 114, 111, 95 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 -0.56", "10 0.28", "11 0.28", "13 0.28", "2 -0.56", "3 -0.56", "4 -0.56", "5 0.28", "6 0.28", "7 0.28", "8 0.28", "9 0.28" } }, { 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 { 1, 10, 1 } }, { 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 2 acceptor", "1 3 acceptor", "1 4 acceptor" } } }, count { heavy-atom 13, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }