PC-Compounds ::= { { id { id cid 647104 }, 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 }, element { o, o, n, n, n, c, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 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, 12, 12, 12, 12, 13, 13, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 14, 15, 6, 14, 33, 13, 16, 37, 15, 17, 38, 7, 8, 22, 9, 23, 24, 10, 25, 26, 11, 27, 28, 11, 29, 30, 31, 32, 13, 14, 35, 36, 15, 34, 17, 18, 19, 20, 39, 21, 40, 21, 41, 42 }, order { double, 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, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 13, above 4, top 12, bottom 15, below 34, parity any, 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 }, conformers { { x { { -14253, 10, -4 }, { 15068, 10, -4 }, { -20712, 10, -4 }, { 7828, 10, -4 }, { 25483, 10, -4 }, { -30457, 10, -4 }, { -23864, 10, -4 }, { -41915, 10, -4 }, { -19606, 10, -4 }, { -37625, 10, -4 }, { -31199, 10, -4 }, { -4009, 10, -4 }, { 9574, 10, -4 }, { -13387, 10, -4 }, { 16573, 10, -4 }, { 17515, 10, -4 }, { 26489, 10, -4 }, { 18124, 10, -4 }, { 3603, 10, -3 }, { 27691, 10, -4 }, { 36653, 10, -4 }, { -34637, 10, -4 }, { -15137, 10, -4 }, { -3098, 10, -3 }, { -50096, 10, -4 }, { -45928, 10, -4 }, { -11417, 10, -4 }, { -15725, 10, -4 }, { -46366, 10, -4 }, { -30592, 10, -4 }, { -3875, 10, -3 }, { -27639, 10, -4 }, { -18761, 10, -4 }, { 1602, 10, -3 }, { -2898, 10, -4 }, { -8681, 10, -4 }, { 1926, 10, -4 }, { 31249, 10, -4 }, { 11145, 10, -4 }, { 42938, 10, -4 }, { 28103, 10, -4 }, { 44049, 10, -4 } }, y { { 26538, 10, -4 }, { 32174, 10, -4 }, { 8298, 10, -4 }, { 1924, 10, -4 }, { 1187, 10, -3 }, { 2837, 10, -4 }, { -6762, 10, -4 }, { -3992, 10, -4 }, { -19924, 10, -4 }, { -17158, 10, -4 }, { -26584, 10, -4 }, { 23093, 10, -4 }, { 16331, 10, -4 }, { 19775, 10, -4 }, { 20826, 10, -4 }, { -6381, 10, -4 }, { -1499, 10, -4 }, { -19946, 10, -4 }, { -9837, 10, -4 }, { -28322, 10, -4 }, { -23262, 10, -4 }, { 11256, 10, -4 }, { -2054, 10, -4 }, { -8966, 10, -4 }, { -6025, 10, -4 }, { 2706, 10, -4 }, { -18094, 10, -4 }, { -2672, 10, -3 }, { -22026, 10, -4 }, { -15218, 10, -4 }, { -29803, 10, -4 }, { -35606, 10, -4 }, { 3118, 10, -4 }, { 19443, 10, -4 }, { 34005, 10, -4 }, { 2027, 10, -3 }, { -1867, 10, -4 }, { 14925, 10, -4 }, { -24102, 10, -4 }, { -6005, 10, -4 }, { -38811, 10, -4 }, { -29801, 10, -4 } }, z { { -8991, 10, -4 }, { -6206, 10, -4 }, { 3883, 10, -4 }, { 11855, 10, -4 }, { -7197, 10, -4 }, { -53, 10, -2 }, { -1526, 10, -3 }, { 2244, 10, -4 }, { -8755, 10, -4 }, { 8721, 10, -4 }, { -1408, 10, -4 }, { 1265, 10, -3 }, { 1116, 10, -3 }, { 1223, 10, -4 }, { -1638, 10, -4 }, { 6452, 10, -4 }, { -3089, 10, -4 }, { 9865, 10, -4 }, { -8983, 10, -4 }, { 4086, 10, -4 }, { -531, 10, -3 }, { -10959, 10, -4 }, { -19943, 10, -4 }, { -2332, 10, -3 }, { -4783, 10, -4 }, { 9945, 10, -4 }, { -1712, 10, -4 }, { -16426, 10, -4 }, { 132, 10, -2 }, { 16905, 10, -4 }, { -8685, 10, -4 }, { 3692, 10, -4 }, { 12395, 10, -4 }, { 1948, 10, -3 }, { 12904, 10, -4 }, { 22171, 10, -4 }, { 19179, 10, -4 }, { -14985, 10, -4 }, { 17098, 10, -4 }, { -16445, 10, -4 }, { 688, 10, -3 }, { -9836, 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 "0009DFC000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 474843, 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 { 45704, 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 { "104564 63 18057043501757369362", "12054548 360 18411700988970669738", "12400797 292 18409172133886127328", "12506688 2 18342174487837397609", "12553582 1 18340199704924823747", "12596599 1 17915763013798719251", "12788726 201 17702676440723430441", "13533116 47 18127973225548401339", "13931106 250 17468177956743946036", "14178342 30 17624679542648713723", "14251757 5 17979089184406391814", "16752209 62 18052237524011266485", "17349148 13 17749675065816769498", "17492 54 16886661013898908061", "20291156 8 18412264995449012190", "21634736 98 18410580582590723282", "21731516 1 18272360984268106247", "221490 88 18335710472036801114", "23379529 103 18271823310282508366", "23557571 272 18127960924366082826", "238 59 17617923069171032287", "3323516 105 18189623902593631883", "6287921 2 17754185489429540847", "90525 40 17400924098642248528" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40549, 10, -2 }, { 694, 10, -2 }, { 382, 10, -2 }, { 122, 10, -2 }, { 207, 10, -2 }, { 79, 10, -2 }, { -1, 10, -2 }, { -511, 10, -2 }, { 83, 10, -2 }, { -86, 10, -2 }, { -1, 10, -2 }, { 9, 10, -2 }, { 5, 10, -2 }, { -14, 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 { 85881, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2228, 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 { 1, 58, 56, 19, 17, 48, 47, 11, 86, 21, 80, 81, 35, 18, 76, 84, 23, 64, 24, 57, 12, 46, 83, 66, 27, 87, 10, 29, 39, 69, 31, 50, 15, 42, 70, 78, 59, 60, 63, 13, 22, 16, 14, 53, 65, 54, 26, 2, 32, 40, 79, 89, 43, 34, 44, 37, 51, 49, 74, 8, 52, 68, 36, 62, 88, 25, 67, 71, 45, 38, 75, 82, 41, 4, 72, 55, 30, 61, 3, 7, 73, 33, 9, 85, 28, 6, 20, 5, 77 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.57", "12 0.06", "13 0.43", "14 0.57", "15 0.57", "16 0.1", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "3 -0.73", "33 0.37", "37 0.4", "38 0.37", "39 0.15", "4 -0.87", "40 0.15", "41 0.15", "42 0.15", "5 -0.55", "6 0.3" } }, { 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 { 58, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "1 5 donor", "6 16 17 18 19 20 21 rings", "6 4 5 13 15 16 17 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }