PC-Compounds ::= { { id { id cid 5084146 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 15, 15, 15 }, aid2 { 5, 7, 12, 15, 14, 30, 5, 6, 16, 17, 18, 19, 9, 20, 21, 8, 22, 23, 10, 11, 24, 25, 26, 12, 27, 13, 28, 14, 14, 29, 31, 32, 33 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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 { { 17852, 10, -4 }, { -33312, 10, -4 }, { -43591, 10, -4 }, { 40452, 10, -4 }, { 31243, 10, -4 }, { 55038, 10, -4 }, { 8753, 10, -4 }, { -5169, 10, -4 }, { 64148, 10, -4 }, { -12865, 10, -4 }, { -10241, 10, -4 }, { -25806, 10, -4 }, { -2318, 10, -3 }, { -30963, 10, -4 }, { -32357, 10, -4 }, { 3928, 10, -3 }, { 37295, 10, -4 }, { 32098, 10, -4 }, { 33986, 10, -4 }, { 56108, 10, -4 }, { 58238, 10, -4 }, { 11331, 10, -4 }, { 9412, 10, -4 }, { 6142, 10, -3 }, { 63553, 10, -4 }, { 74546, 10, -4 }, { -8875, 10, -4 }, { -4258, 10, -4 }, { -2714, 10, -3 }, { -47682, 10, -4 }, { -39194, 10, -4 }, { -22177, 10, -4 }, { -35241, 10, -4 } }, y { { -2568, 10, -4 }, { 16069, 10, -4 }, { -4882, 10, -4 }, { 265, 10, -3 }, { -3119, 10, -4 }, { 2517, 10, -4 }, { -8007, 10, -4 }, { -7146, 10, -4 }, { 8681, 10, -4 }, { 4167, 10, -4 }, { -17667, 10, -4 }, { 497, 10, -3 }, { -16864, 10, -4 }, { -5547, 10, -4 }, { 26746, 10, -4 }, { -3043, 10, -4 }, { 12896, 10, -4 }, { 2688, 10, -4 }, { -13527, 10, -4 }, { 8087, 10, -4 }, { -7783, 10, -4 }, { -1846, 10, -3 }, { -2475, 10, -4 }, { 19105, 10, -4 }, { 3165, 10, -4 }, { 8468, 10, -4 }, { 12388, 10, -4 }, { -26518, 10, -4 }, { -25088, 10, -4 }, { 3427, 10, -4 }, { 34686, 10, -4 }, { 30766, 10, -4 }, { 23383, 10, -4 } }, z { { -1708, 10, -4 }, { -5415, 10, -4 }, { 9675, 10, -4 }, { 4234, 10, -4 }, { -6424, 10, -4 }, { -249, 10, -4 }, { -11177, 10, -4 }, { -5647, 10, -4 }, { 10246, 10, -4 }, { -8112, 10, -4 }, { 1896, 10, -4 }, { -2966, 10, -4 }, { 7042, 10, -4 }, { 4609, 10, -4 }, { 3993, 10, -4 }, { 13539, 10, -4 }, { 6576, 10, -4 }, { -15683, 10, -4 }, { -851, 10, -3 }, { -963, 10, -3 }, { -2208, 10, -4 }, { -13295, 10, -4 }, { -2063, 10, -3 }, { 12177, 10, -4 }, { 19683, 10, -4 }, { 6836, 10, -4 }, { -14, 10, -1 }, { 3868, 10, -4 }, { 12939, 10, -4 }, { 6705, 10, -4 }, { 868, 10, -4 }, { 4177, 10, -4 }, { 14002, 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 "004D93F200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 37964, 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 { 25371, 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 { "10014705 185 17346026875148239862", "10912923 1 17312824914055659796", "11315181 36 17822008748646688132", "12251169 10 18186805811262867302", "12507557 5 18334011709329013380", "12507560 40 18411704249209686694", "12596602 18 17240766232890262040", "13214271 11 18412542115270700452", "13675066 3 18413671327393978038", "14123255 352 18273210868381545056", "15042514 8 18117288153816307107", "15209294 21 18187081728694159082", "1813 80 15647337403781597654", "18186145 218 15913315893105092778", "193927 3 13262675890677020674", "200 152 13695862653749966886", "20281389 69 18202559610472780696", "20374829 77 9295287222946978564", "20432913 95 15285352912676814890", "20510252 161 18339370673579103731", "20645477 56 17989489653786994422", "20645477 70 16701752562159890854", "20871999 31 11600001029513656357", "21065199 12 18408888417142502298", "21401589 2 18199475372381644513", "21650355 55 18190468353515470947", "23402539 116 18335979852865803767", "23402655 69 13326587232749920522", "23403322 49 8214146261360244340", "23500284 214 18340209583349442117", "27216 239 18342455962803454645", "2748010 2 17827099320227902279", "5104073 3 18261678047736034850", "57265010 4 18113617906492087786", "90127 26 18343587361128214206", "90316 7 17313384491626642397" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29109, 10, -2 }, { 117, 10, -1 }, { 187, 10, -2 }, { 1, 10, 0 }, { 2107, 10, -2 }, { 95, 10, -2 }, { -1, 10, -2 }, { 47, 10, -1 }, { 397, 10, -2 }, { -263, 10, -2 }, { 28, 10, -2 }, { 9, 10, -2 }, { -7, 10, -2 }, { 89, 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 { 581421, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1738, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 116, 76, 14, 61, 42, 83, 113, 129, 123, 92, 88, 39, 67, 30, 27, 125, 12, 127, 7, 37, 55, 112, 115, 45, 16, 78, 74, 119, 126, 23, 114, 63, 38, 33, 21, 117, 86, 122, 71, 52, 73, 41, 84, 65, 40, 89, 49, 29, 87, 68, 31, 111, 54, 60, 22, 36, 56, 51, 19, 59, 109, 70, 69, 35, 32, 8, 100, 99, 28, 50, 121, 95, 104, 9, 46, 120, 66, 103, 10, 34, 107, 57, 90, 62, 96, 110, 48, 24, 101, 97, 79, 128, 43, 13, 91, 64, 2, 75, 15, 124, 93, 77, 108, 58, 20, 72, 102, 47, 11, 118, 44, 53, 98, 85, 18, 26, 80, 105, 106, 4, 25, 6, 81, 5, 17, 82, 94, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.56", "10 -0.15", "11 -0.15", "12 0.08", "13 -0.15", "14 0.08", "15 0.28", "2 -0.36", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.45", "5 0.28", "7 0.42", "8 -0.14" } }, { 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 { 6, 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 acceptor", "1 2 acceptor", "1 3 donor", "1 9 hydrophobe", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 15, 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 3 } } }