PC-Compounds ::= { { id { id cid 5353667 }, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, element { o, o, o, o, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 5, 6, 7, 32, 24, 56, 24, 6, 7, 25, 8, 26, 10, 27, 9, 28, 29, 11, 30, 12, 31, 13, 33, 15, 34, 14, 35, 36, 16, 37, 38, 18, 39, 40, 17, 41, 42, 19, 43, 44, 20, 45, 46, 47, 48, 21, 49, 22, 50, 51, 23, 52, 53, 24, 54, 55 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 25, parity any, type tetrahedral }, tetrahedral { center 6, above 1, top 5, bottom 8, below 26, parity any, type tetrahedral }, tetrahedral { center 7, above 2, top 5, bottom 10, below 27, parity any, type tetrahedral }, planar { left 9, ltop 8, lbottom 30, right 11, rtop 33, rbottom 13, parity opposite, type planar }, planar { left 10, ltop 7, lbottom 31, right 12, rtop 34, rbottom 15, parity opposite, type planar }, planar { left 18, ltop 15, lbottom 45, right 20, rtop 49, rbottom 21, parity opposite, type planar } }, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { -43693, 10, -4 }, { -44935, 10, -4 }, { -1528, 10, -4 }, { 17855, 10, -4 }, { -3532, 10, -3 }, { -2954, 10, -3 }, { -36385, 10, -4 }, { -23807, 10, -4 }, { -8913, 10, -4 }, { -23243, 10, -4 }, { -3243, 10, -4 }, { -18267, 10, -4 }, { 11578, 10, -4 }, { 17136, 10, -4 }, { -5215, 10, -4 }, { 3222, 10, -3 }, { 37369, 10, -4 }, { 4817, 10, -4 }, { 52406, 10, -4 }, { 16388, 10, -4 }, { 26449, 10, -4 }, { 29338, 10, -4 }, { 1709, 10, -3 }, { 11443, 10, -4 }, { -34336, 10, -4 }, { -25439, 10, -4 }, { -41146, 10, -4 }, { -25881, 10, -4 }, { -2886, 10, -3 }, { -2622, 10, -4 }, { -17623, 10, -4 }, { -53653, 10, -4 }, { -9571, 10, -4 }, { -23893, 10, -4 }, { 13673, 10, -4 }, { 1687, 10, -3 }, { 14939, 10, -4 }, { 11942, 10, -4 }, { -1191, 10, -4 }, { -695, 10, -3 }, { 34418, 10, -4 }, { 37457, 10, -4 }, { 34984, 10, -4 }, { 3236, 10, -3 }, { 2266, 10, -4 }, { 57715, 10, -4 }, { 5513, 10, -3 }, { 55873, 10, -4 }, { 19002, 10, -4 }, { 23292, 10, -4 }, { 35801, 10, -4 }, { 37315, 10, -4 }, { 33168, 10, -4 }, { 19688, 10, -4 }, { 9381, 10, -4 }, { -5074, 10, -4 } }, y { { 4976, 10, -4 }, { 9038, 10, -4 }, { -28784, 10, -4 }, { -36367, 10, -4 }, { 9779, 10, -4 }, { 354, 10, -3 }, { 1998, 10, -4 }, { 11908, 10, -4 }, { 14173, 10, -4 }, { -98, 10, -4 }, { 23996, 10, -4 }, { -12165, 10, -4 }, { 26252, 10, -4 }, { 244, 10, -2 }, { -14176, 10, -4 }, { 26923, 10, -4 }, { 24687, 10, -4 }, { -21084, 10, -4 }, { 26769, 10, -4 }, { -16132, 10, -4 }, { -23016, 10, -4 }, { -15258, 10, -4 }, { -13907, 10, -4 }, { -27452, 10, -4 }, { 20468, 10, -4 }, { -6462, 10, -4 }, { -7701, 10, -4 }, { 7153, 10, -4 }, { 21652, 10, -4 }, { 7278, 10, -4 }, { 8824, 10, -4 }, { 9801, 10, -4 }, { 30874, 10, -4 }, { -21099, 10, -4 }, { 36456, 10, -4 }, { 19516, 10, -4 }, { 14222, 10, -4 }, { 3121, 10, -3 }, { -4606, 10, -4 }, { -20301, 10, -4 }, { 37191, 10, -4 }, { 20219, 10, -4 }, { 14504, 10, -4 }, { 31575, 10, -4 }, { -31295, 10, -4 }, { 19773, 10, -4 }, { 36958, 10, -4 }, { 25136, 10, -4 }, { -5972, 10, -4 }, { -33271, 10, -4 }, { -23875, 10, -4 }, { -20456, 10, -4 }, { -527, 10, -3 }, { -8843, 10, -4 }, { -7841, 10, -4 }, { -37666, 10, -4 } }, z { { -11157, 10, -4 }, { 21263, 10, -4 }, { -14343, 10, -4 }, { -23484, 10, -4 }, { -56, 10, -3 }, { -12929, 10, -4 }, { 12245, 10, -4 }, { -23718, 10, -4 }, { -22773, 10, -4 }, { 19218, 10, -4 }, { -15617, 10, -4 }, { 22315, 10, -4 }, { -14814, 10, -4 }, { -66, 10, -3 }, { 29439, 10, -4 }, { 237, 10, -4 }, { 14459, 10, -4 }, { 20675, 10, -4 }, { 15325, 10, -4 }, { 16014, 10, -4 }, { 7241, 10, -4 }, { -565, 10, -3 }, { -14653, 10, -4 }, { -18076, 10, -4 }, { 831, 10, -4 }, { -12503, 10, -4 }, { 10324, 10, -4 }, { -33384, 10, -4 }, { -24138, 10, -4 }, { -28344, 10, -4 }, { 21889, 10, -4 }, { 17018, 10, -4 }, { -10063, 10, -4 }, { 19704, 10, -4 }, { -18245, 10, -4 }, { -2167, 10, -3 }, { 2785, 10, -4 }, { 6206, 10, -4 }, { 32983, 10, -4 }, { 38362, 10, -4 }, { -2925, 10, -4 }, { -6683, 10, -4 }, { 17733, 10, -4 }, { 2136, 10, -3 }, { 1786, 10, -3 }, { 879, 10, -3 }, { 12396, 10, -4 }, { 25576, 10, -4 }, { 18927, 10, -4 }, { 5014, 10, -4 }, { 12912, 10, -4 }, { -111, 10, -2 }, { -325, 10, -3 }, { -2401, 10, -3 }, { -9788, 10, -4 }, { -1652, 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 "0051B0C300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 82443, 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 { 4573, 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 { "12156800 1 16902092599375309731", "13402501 40 17821997718706981384", "20764821 26 17458638816803905037", "23419403 2 18334577893777559936", "238918 7 18115292484519152736", "35225 105 17190416472712416157" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47043, 10, -2 }, { 757, 10, -2 }, { 445, 10, -2 }, { 332, 10, -2 }, { 8, 10, -2 }, { 75, 10, -2 }, { 16, 10, -2 }, { -559, 10, -2 }, { -421, 10, -2 }, { 427, 10, -2 }, { 139, 10, -2 }, { -63, 10, -2 }, { 172, 10, -2 }, { 303, 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 { 901403, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2871, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 35, 60, 101, 88, 48, 38, 120, 110, 14, 109, 82, 94, 12, 28, 41, 79, 107, 89, 36, 20, 50, 87, 21, 56, 52, 37, 39, 3, 43, 47, 104, 70, 17, 92, 100, 106, 26, 102, 31, 40, 15, 99, 122, 57, 114, 105, 63, 44, 8, 108, 71, 34, 91, 98, 103, 67, 18, 121, 51, 112, 76, 85, 80, 55, 24, 19, 123, 5, 59, 13, 97, 84, 4, 65, 32, 30, 69, 73, 46, 124, 2, 22, 86, 113, 90, 64, 45, 117, 78, 72, 16, 6, 58, 111, 66, 27, 42, 118, 83, 77, 61, 96, 115, 25, 33, 74, 119, 29, 116, 9, 68, 23, 53, 54, 11, 95, 62, 75, 49, 10, 93, 7, 81 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.3", "10 -0.29", "11 -0.29", "12 -0.29", "13 0.14", "15 0.28", "18 -0.29", "2 -0.68", "20 -0.29", "21 0.14", "23 0.06", "24 0.66", "25 0.1", "26 0.1", "3 -0.65", "30 0.15", "31 0.15", "32 0.4", "33 0.15", "34 0.15", "4 -0.57", "45 0.15", "49 0.15", "5 -0.05", "56 0.5", "6 -0.05", "7 0.51", "8 0.23", "9 -0.29" } }, { 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 { 146, 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 19 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "3 3 4 24 anion", "4 20 21 22 23 hydrophobe", "5 11 13 14 16 17 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }