PC-Compounds ::= { { id { id cid 62872654 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 13, 13, 13, 15, 15, 17, 17, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 10, 20, 14, 6, 14, 22, 16, 19, 31, 16, 18, 7, 9, 8, 13, 10, 21, 12, 23, 12, 14, 15, 17, 24, 25, 26, 27, 16, 28, 18, 29, 30, 32, 33, 34, 35, 36, 37 }, order { single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, 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, 34, 35, 36, 37 }, conformers { { x { { -58482, 10, -4 }, { 4479, 10, -4 }, { -3546, 10, -4 }, { 53969, 10, -4 }, { 46653, 10, -4 }, { -17399, 10, -4 }, { -2587, 10, -3 }, { -39676, 10, -4 }, { -22735, 10, -4 }, { -45011, 10, -4 }, { 20296, 10, -4 }, { -3654, 10, -3 }, { -20433, 10, -4 }, { 6277, 10, -4 }, { 30644, 10, -4 }, { 43531, 10, -4 }, { 23112, 10, -4 }, { 36336, 10, -4 }, { 67649, 10, -4 }, { -63254, 10, -4 }, { -46376, 10, -4 }, { -388, 10, -4 }, { -16912, 10, -4 }, { -40026, 10, -4 }, { -14822, 10, -4 }, { -1394, 10, -3 }, { -28424, 10, -4 }, { 28707, 10, -4 }, { 15591, 10, -4 }, { 39077, 10, -4 }, { 51821, 10, -4 }, { 73896, 10, -4 }, { 69142, 10, -4 }, { 71184, 10, -4 }, { -74174, 10, -4 }, { -60833, 10, -4 }, { -5974, 10, -3 } }, y { { -2965, 10, -4 }, { -17276, 10, -4 }, { 4511, 10, -4 }, { -12546, 10, -4 }, { 8974, 10, -4 }, { 2781, 10, -4 }, { 13595, 10, -4 }, { 11664, 10, -4 }, { -9962, 10, -4 }, { -108, 10, -3 }, { -324, 10, -4 }, { -11892, 10, -4 }, { 27353, 10, -4 }, { -5261, 10, -4 }, { -8839, 10, -4 }, { -3749, 10, -4 }, { 12835, 10, -4 }, { 16956, 10, -4 }, { -8523, 10, -4 }, { -16253, 10, -4 }, { 20017, 10, -4 }, { 13976, 10, -4 }, { -18839, 10, -4 }, { -22039, 10, -4 }, { 30674, 10, -4 }, { 27625, 10, -4 }, { 34664, 10, -4 }, { -19142, 10, -4 }, { 19891, 10, -4 }, { 27095, 10, -4 }, { -22457, 10, -4 }, { -16903, 10, -4 }, { -327, 10, -4 }, { -5359, 10, -4 }, { -15913, 10, -4 }, { -19884, 10, -4 }, { -23054, 10, -4 } }, z { { -1516, 10, -4 }, { 4192, 10, -4 }, { 506, 10, -4 }, { -5267, 10, -4 }, { 187, 10, -3 }, { -31, 10, -4 }, { -2461, 10, -4 }, { -2961, 10, -4 }, { 1898, 10, -4 }, { -103, 10, -3 }, { 2291, 10, -4 }, { 1401, 10, -4 }, { -4565, 10, -4 }, { 2516, 10, -4 }, { -142, 10, -3 }, { -1466, 10, -4 }, { 5791, 10, -4 }, { 5422, 10, -4 }, { -5718, 10, -4 }, { 547, 10, -4 }, { -4849, 10, -4 }, { -1308, 10, -4 }, { 3889, 10, -4 }, { 2999, 10, -4 }, { 4234, 10, -4 }, { -13379, 10, -4 }, { -6224, 10, -4 }, { -4252, 10, -4 }, { 9123, 10, -4 }, { 8146, 10, -4 }, { -5473, 10, -4 }, { -8966, 10, -4 }, { -12823, 10, -4 }, { 4149, 10, -4 }, { -181, 10, -4 }, { 10593, 10, -4 }, { -7287, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03BF5C4E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 803503, 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 { 35521, 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 { "10 15 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18409444808364228073", "221357 26 18413388730998416136", "2297311 6 18410579474373051589", "23035841 295 18408324389036115323", "23402539 116 18409724071938897927", "23522609 53 18124065444267898424", "23557571 272 18411704257599128757", "23559900 14 18410005546277577800", "2871803 45 18334852818480628001", "3004659 81 18408041802179475824", "350125 39 18410012091760049681", "351380 180 18411134749140683096", "3545911 37 18334294262247173267", "4214541 1 18412262800652340529", "46194498 28 18343026588533620396", "465052 167 18060423500039619174", "4990 188 18342742880073513134", "5104073 3 18412258402764007929", "5281201 14 18342460326975836012", "542803 24 15357695279783296453", "59755656 215 18334576828198850814", "59755656 520 17240480329681378899", "7495541 125 17131546253602576219", "77779 3 18412544314373278240", "9996256 80 18413108359469513475" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38491, 10, -2 }, { 1497, 10, -2 }, { 201, 10, -2 }, { 7, 10, -1 }, { 417, 10, -2 }, { 9, 10, -1 }, { 0, 10, 0 }, { -547, 10, -2 }, { -194, 10, -2 }, { -88, 10, -2 }, { -7, 10, -2 }, { 23, 10, -2 }, { 5, 10, -2 }, { 97, 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 { 817354, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2147, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 21, 13, 19, 8, 14, 17, 10, 20, 6, 7, 11, 5, 15, 12, 18, 16, 3, 2, 9, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.36", "10 0.08", "11 0.09", "12 -0.15", "13 0.14", "14 0.54", "15 -0.15", "16 0.41", "17 -0.15", "18 0.16", "19 0.37", "2 -0.57", "20 0.28", "21 0.15", "22 0.37", "23 0.15", "24 0.15", "28 0.15", "29 0.15", "3 -0.55", "30 0.15", "31 0.4", "4 -0.87", "5 -0.62", "6 0.12", "7 -0.14", "8 -0.15", "9 -0.15" } }, { 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 { 5, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "3 4 5 16 cation", "6 5 11 15 16 17 18 rings", "6 6 7 8 9 10 12 rings" } } }, count { heavy-atom 20, 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 4 } } }