PC-Compound ::= { id { id cid 167945 }, 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 }, element { o, o, o, o, o, n, 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 }, charge { { aid 4, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 14 }, aid2 { 8, 26, 9, 29, 12, 15, 15, 12, 13, 25, 8, 9, 10, 11, 12, 16, 17, 18, 19, 20, 21, 22, 23, 24, 14, 27, 28, 15, 30, 31 }, order { single, single, single, single, double, 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 } }, stereo { tetrahedral { center 8, above 1, top 12, bottom 7, below 16, parity counterclockwise, 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 }, conformers { { x { { -2654, 10, -3 }, { -33069, 10, -4 }, { -5237, 10, -4 }, { 31387, 10, -4 }, { 35221, 10, -4 }, { 8699, 10, -4 }, { -17734, 10, -4 }, { -14943, 10, -4 }, { -21405, 10, -4 }, { -4951, 10, -4 }, { -29027, 10, -4 }, { -3516, 10, -4 }, { 21027, 10, -4 }, { 28102, 10, -4 }, { 31987, 10, -4 }, { -12884, 10, -4 }, { -13286, 10, -4 }, { -23526, 10, -4 }, { -1401, 10, -4 }, { -6889, 10, -4 }, { 3135, 10, -4 }, { -30889, 10, -4 }, { -26455, 10, -4 }, { -38432, 10, -4 }, { 9174, 10, -4 }, { -25004, 10, -4 }, { 18867, 10, -4 }, { 27331, 10, -4 }, { -30732, 10, -4 }, { 37337, 10, -4 }, { 21751, 10, -4 } }, y { { -13173, 10, -4 }, { 847, 10, -4 }, { -19047, 10, -4 }, { 16053, 10, -4 }, { 7664, 10, -4 }, { -10479, 10, -4 }, { 9224, 10, -4 }, { -5044, 10, -4 }, { 8717, 10, -4 }, { 17775, 10, -4 }, { 16145, 10, -4 }, { -12396, 10, -4 }, { -16213, 10, -4 }, { -698, 10, -3 }, { 6906, 10, -4 }, { -446, 10, -3 }, { 4672, 10, -4 }, { 18794, 10, -4 }, { 17634, 10, -4 }, { 28231, 10, -4 }, { 14335, 10, -4 }, { 26263, 10, -4 }, { 16967, 10, -4 }, { 10577, 10, -4 }, { -4751, 10, -4 }, { -21455, 10, -4 }, { -25807, 10, -4 }, { -18171, 10, -4 }, { -8423, 10, -4 }, { -1181, 10, -3 }, { -5662, 10, -4 } }, z { { 6739, 10, -4 }, { -14448, 10, -4 }, { -8834, 10, -4 }, { -10543, 10, -4 }, { 10343, 10, -4 }, { 7621, 10, -4 }, { 2746, 10, -4 }, { 8336, 10, -4 }, { -12289, 10, -4 }, { 4468, 10, -4 }, { 10634, 10, -4 }, { 1365, 10, -4 }, { 2737, 10, -4 }, { -7052, 10, -4 }, { -1825, 10, -4 }, { 19097, 10, -4 }, { -18422, 10, -4 }, { -16033, 10, -4 }, { 14831, 10, -4 }, { 1794, 10, -4 }, { -2039, 10, -4 }, { 686, 10, -3 }, { 21255, 10, -4 }, { 994, 10, -3 }, { 15994, 10, -4 }, { 11603, 10, -4 }, { -2086, 10, -4 }, { 11472, 10, -4 }, { -12699, 10, -4 }, { -10469, 10, -4 }, { -1591, 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 "0002900900000045" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 264406, 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 { 5083, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "12173636 292 18272657809668929545", "12932764 1 17458918019642858378", "13618510 140 18334581261005617924", "13693222 7 18408046195440565064", "13764800 53 18336841826325042251", "13897977 150 18408888416672893520", "14250199 8 18340772533492611844", "15775835 57 18337404755173067160", "16945 1 18192703441273453227", "18186145 218 18335988558289492398", "19766037 51 11599435979252831084", "20449540 30 18261959643103438109", "22802520 49 17987252048776925326", "230 275 18408603652368165762", "23402539 116 17775279418609066736", "23557571 272 18058440079467706390", "2748010 2 18410302388715819226", "305870 269 18040427777171310074", "537710 114 18411697694941756761", "8050 44 18333729134961682292" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27437, 10, -2 }, { 591, 10, -2 }, { 204, 10, -2 }, { 122, 10, -2 }, { 264, 10, -2 }, { 5, 10, -2 }, { 24, 10, -2 }, { -188, 10, -2 }, { 48, 10, -2 }, { 15, 10, -2 }, { -9, 10, -2 }, { -51, 10, -2 }, { -15, 10, -2 }, { -29, 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 { 530336, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1663, 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 { 69, 43, 81, 39, 59, 7, 34, 68, 19, 88, 80, 15, 94, 17, 49, 79, 83, 90, 52, 31, 65, 72, 30, 18, 11, 53, 86, 10, 92, 36, 82, 67, 78, 40, 70, 14, 24, 42, 25, 57, 8, 64, 50, 84, 93, 13, 1, 22, 54, 33, 45, 55, 41, 51, 4, 3, 60, 28, 26, 85, 61, 9, 66, 48, 38, 75, 91, 12, 5, 76, 29, 44, 21, 2, 27, 46, 71, 37, 32, 6, 63, 16, 77, 87, 20, 73, 89, 74, 35, 23, 56, 47, 58, 62 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "15", "1 -0.68", "12 0.57", "13 0.3", "14 -0.11", "15 0.91", "2 -0.68", "25 0.37", "26 0.4", "29 0.4", "3 -0.57", "4 -0.9", "5 -0.9", "6 -0.73", "8 0.34", "9 0.28" } }, { 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 { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "3 4 5 15 anion", "3 7 10 11 hydrophobe" } } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }