PC-Compounds ::= { { id { id cid 5282348 }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, element { o, o, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 3, 9, 14, 57, 4, 5, 8, 6, 31, 32, 10, 33, 34, 7, 35, 36, 9, 11, 37, 38, 39, 12, 13, 40, 41, 14, 16, 15, 17, 18, 42, 15, 43, 44, 45, 46, 47, 48, 49, 19, 20, 21, 50, 51, 52, 53, 54, 22, 55, 56, 23, 58, 24, 26, 25, 59, 60, 27, 61, 62, 63, 64, 65, 28, 66, 29, 30, 67, 68, 69, 70, 71, 72 }, order { 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, double, 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, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 1, top 4, bottom 5, below 8, parity clockwise, type tetrahedral }, planar { left 13, ltop 10, lbottom 42, right 18, rtop 19, rbottom 20, parity same, type planar }, planar { left 22, ltop 21, lbottom 58, right 23, rtop 24, rbottom 26, parity same, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { -17669, 10, -4 }, { -456, 10, -2 }, { -55, 10, -2 }, { -6508, 10, -4 }, { 623, 10, -3 }, { -9889, 10, -4 }, { -21002, 10, -4 }, { -3599, 10, -4 }, { -2414, 10, -3 }, { 19587, 10, -4 }, { -28193, 10, -4 }, { -34557, 10, -4 }, { 30947, 10, -4 }, { -38523, 10, -4 }, { -41727, 10, -4 }, { -24908, 10, -4 }, { -38193, 10, -4 }, { 42547, 10, -4 }, { 53774, 10, -4 }, { 45275, 10, -4 }, { 53359, 10, -4 }, { 4139, 10, -3 }, { 31774, 10, -4 }, { 20176, 10, -4 }, { 6696, 10, -4 }, { 32254, 10, -4 }, { -4643, 10, -4 }, { -10617, 10, -4 }, { -6621, 10, -4 }, { -22118, 10, -4 }, { 2367, 10, -4 }, { -14754, 10, -4 }, { 4739, 10, -4 }, { 6413, 10, -4 }, { -1085, 10, -4 }, { -12757, 10, -4 }, { -1831, 10, -4 }, { -12742, 10, -4 }, { 4572, 10, -4 }, { 19286, 10, -4 }, { 21665, 10, -4 }, { 29719, 10, -4 }, { -49798, 10, -4 }, { -14109, 10, -4 }, { -29434, 10, -4 }, { -28453, 10, -4 }, { -41522, 10, -4 }, { -29593, 10, -4 }, { -46317, 10, -4 }, { 63439, 10, -4 }, { 53463, 10, -4 }, { 44316, 10, -4 }, { 55488, 10, -4 }, { 38761, 10, -4 }, { 54133, 10, -4 }, { 62319, 10, -4 }, { -52307, 10, -4 }, { 40698, 10, -4 }, { 20558, 10, -4 }, { 21242, 10, -4 }, { 6513, 10, -4 }, { 5108, 10, -4 }, { 27023, 10, -4 }, { 42417, 10, -4 }, { 27363, 10, -4 }, { -8288, 10, -4 }, { -4341, 10, -4 }, { 2228, 10, -4 }, { -14807, 10, -4 }, { -31009, 10, -4 }, { -19603, 10, -4 }, { -24746, 10, -4 } }, y { { -22249, 10, -4 }, { 15483, 10, -4 }, { -27948, 10, -4 }, { -30803, 10, -4 }, { -18673, 10, -4 }, { -18195, 10, -4 }, { -10735, 10, -4 }, { -41248, 10, -4 }, { -13095, 10, -4 }, { -24513, 10, -4 }, { -1016, 10, -4 }, { -6068, 10, -4 }, { -15208, 10, -4 }, { 6049, 10, -4 }, { 3495, 10, -4 }, { 2038, 10, -4 }, { -8562, 10, -4 }, { -13671, 10, -4 }, { -4388, 10, -4 }, { -21906, 10, -4 }, { 9323, 10, -4 }, { 17508, 10, -4 }, { 22439, 10, -4 }, { 30871, 10, -4 }, { 24115, 10, -4 }, { 19963, 10, -4 }, { 32504, 10, -4 }, { 31642, 10, -4 }, { 22147, 10, -4 }, { 40702, 10, -4 }, { -35677, 10, -4 }, { -37921, 10, -4 }, { -8732, 10, -4 }, { -1695, 10, -3 }, { -11711, 10, -4 }, { -2121, 10, -3 }, { -3959, 10, -3 }, { -47279, 10, -4 }, { -47297, 10, -4 }, { -26229, 10, -4 }, { -34002, 10, -4 }, { -9338, 10, -4 }, { 8997, 10, -4 }, { 3277, 10, -4 }, { 11358, 10, -4 }, { -6041, 10, -4 }, { -18909, 10, -4 }, { -6689, 10, -4 }, { -2033, 10, -4 }, { -9171, 10, -4 }, { -2971, 10, -4 }, { -1567, 10, -3 }, { -25866, 10, -4 }, { -30601, 10, -4 }, { 7861, 10, -4 }, { 14931, 10, -4 }, { 19328, 10, -4 }, { 19704, 10, -4 }, { 40633, 10, -4 }, { 3291, 10, -3 }, { 14117, 10, -4 }, { 22592, 10, -4 }, { 27937, 10, -4 }, { 19927, 10, -4 }, { 10478, 10, -4 }, { 39971, 10, -4 }, { 27704, 10, -4 }, { 16215, 10, -4 }, { 15203, 10, -4 }, { 34768, 10, -4 }, { 46853, 10, -4 }, { 47462, 10, -4 } }, z { { 11043, 10, -4 }, { -18025, 10, -4 }, { 5863, 10, -4 }, { -9209, 10, -4 }, { 9376, 10, -4 }, { -17038, 10, -4 }, { -10271, 10, -4 }, { 13302, 10, -4 }, { 3166, 10, -4 }, { 471, 10, -3 }, { -17361, 10, -4 }, { 9289, 10, -4 }, { 7929, 10, -4 }, { -11198, 10, -4 }, { 2113, 10, -4 }, { -31651, 10, -4 }, { 2357, 10, -3 }, { 1245, 10, -4 }, { 5375, 10, -4 }, { -1109, 10, -3 }, { -1485, 10, -4 }, { 2509, 10, -4 }, { -5531, 10, -4 }, { -758, 10, -4 }, { -3359, 10, -4 }, { -20378, 10, -4 }, { 1832, 10, -4 }, { 13868, 10, -4 }, { 24806, 10, -4 }, { 17358, 10, -4 }, { -13351, 10, -4 }, { -10773, 10, -4 }, { 5015, 10, -4 }, { 20229, 10, -4 }, { -17802, 10, -4 }, { -27174, 10, -4 }, { 23993, 10, -4 }, { 12669, 10, -4 }, { 9266, 10, -4 }, { -6056, 10, -4 }, { 9741, 10, -4 }, { 17027, 10, -4 }, { 6894, 10, -4 }, { -32995, 10, -4 }, { -35182, 10, -4 }, { -38135, 10, -4 }, { 24889, 10, -4 }, { 30085, 10, -4 }, { 26938, 10, -4 }, { 336, 10, -3 }, { 16265, 10, -4 }, { -20038, 10, -4 }, { -10791, 10, -4 }, { -12232, 10, -4 }, { -12289, 10, -4 }, { 1461, 10, -4 }, { -12125, 10, -4 }, { 13154, 10, -4 }, { -5763, 10, -4 }, { 9978, 10, -4 }, { 1089, 10, -4 }, { -14107, 10, -4 }, { -25782, 10, -4 }, { -244, 10, -2 }, { -2282, 10, -3 }, { -5209, 10, -4 }, { 33964, 10, -4 }, { 22371, 10, -4 }, { 2694, 10, -3 }, { 19737, 10, -4 }, { 2606, 10, -3 }, { 9154, 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 "00509A2C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 63742, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45712, 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 { "10871710 139 18128250087054613297", "11513181 2 17916306030988028326", "12156800 1 17622209742826713445", "12422481 6 17912116908797564321", "12788726 201 18060146435509609032", "13122387 1 17833829366102216208", "13165054 235 17766819655971238925", "1361 2 16102457937907439500", "14251757 17 17968084322646726796", "14840074 17 18130514050205118529", "20567600 299 18126844026842424632", "20764821 26 17907298011436958536", "23227448 37 18335420235316802614", "25265897 201 16913098667846256874", "3027735 51 18341899541322220929", "338550 245 18336561421217889224", "354706 35 17401735993337698180", "469060 322 17023485052729244206", "5081480 168 17985571995374097046", "508706 21 17822561823980127558", "7226269 152 18269833267656534600" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60565, 10, -2 }, { 947, 10, -2 }, { 525, 10, -2 }, { 231, 10, -2 }, { 82, 10, -1 }, { 133, 10, -2 }, { -7, 10, -1 }, { 85, 10, -2 }, { -135, 10, -2 }, { 34, 10, -2 }, { 206, 10, -2 }, { -243, 10, -2 }, { 49, 10, -2 }, { -61, 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 { 1231986, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3537, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 109, 33, 3, 103, 25, 88, 4, 91, 27, 63, 92, 20, 50, 38, 94, 78, 44, 21, 37, 64, 14, 28, 48, 99, 12, 105, 9, 10, 77, 6, 76, 29, 75, 15, 39, 17, 5, 55, 98, 13, 83, 62, 86, 96, 74, 54, 72, 30, 93, 2, 47, 49, 68, 41, 66, 36, 97, 95, 73, 85, 57, 51, 11, 58, 101, 42, 46, 89, 45, 59, 107, 65, 104, 80, 71, 82, 32, 67, 31, 22, 106, 60, 34, 43, 56, 26, 87, 8, 52, 18, 69, 81, 7, 102, 61, 23, 108, 16, 90, 79, 40, 84, 24, 19, 35, 53, 100, 70 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.36", "10 0.14", "11 -0.14", "12 -0.14", "13 -0.29", "14 0.08", "15 -0.15", "16 0.14", "17 0.14", "18 -0.28", "19 0.14", "2 -0.53", "20 0.14", "21 0.14", "22 -0.29", "23 -0.28", "24 0.14", "25 0.14", "26 0.14", "27 -0.29", "28 -0.28", "29 0.14", "3 0.28", "30 0.14", "42 0.15", "43 0.15", "57 0.45", "58 0.15", "6 0.14", "66 0.15", "7 -0.14", "9 0.08" } }, { 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 { 98, 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 donor", "1 20 hydrophobe", "1 26 hydrophobe", "3 28 29 30 hydrophobe", "4 18 19 21 22 hydrophobe", "4 23 24 25 27 hydrophobe", "6 1 3 4 6 7 9 rings", "6 7 9 11 12 14 15 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }