PC-Compounds ::= { { id { id cid 57172177 }, 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 }, element { o, o, o, o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 19, 21, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 14, 15, 12, 38, 13, 39, 5, 16, 21, 14, 17, 18, 18, 19, 17, 24, 20, 24, 26, 27, 47, 20, 48, 49, 13, 14, 32, 15, 33, 34, 16, 35, 36, 37, 19, 40, 20, 22, 41, 42, 23, 43, 44, 25, 27, 45, 26, 28, 29, 46, 30, 50, 31, 51, 31, 52, 53 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, 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, double, single, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 2, top 14, bottom 13, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 12, bottom 15, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 6, bottom 12, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 13, bottom 16, below 35, parity clockwise, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { -6291, 10, -4 }, { 183, 10, -4 }, { 706, 10, -4 }, { -25939, 10, -4 }, { -26298, 10, -4 }, { 15527, 10, -4 }, { 32894, 10, -4 }, { 15857, 10, -4 }, { 34013, 10, -4 }, { -24036, 10, -4 }, { 49124, 10, -4 }, { 7569, 10, -4 }, { 3357, 10, -4 }, { 3707, 10, -4 }, { -9073, 10, -4 }, { -12334, 10, -4 }, { 20434, 10, -4 }, { 2334, 10, -3 }, { 31196, 10, -4 }, { 38086, 10, -4 }, { -39786, 10, -4 }, { -41291, 10, -4 }, { -32266, 10, -4 }, { 23309, 10, -4 }, { -20036, 10, -4 }, { -15078, 10, -4 }, { -34456, 10, -4 }, { -12685, 10, -4 }, { -3089, 10, -4 }, { -674, 10, -4 }, { 403, 10, -3 }, { 1818, 10, -3 }, { 11157, 10, -4 }, { -644, 10, -4 }, { -17733, 10, -4 }, { -11259, 10, -4 }, { -597, 10, -3 }, { 2963, 10, -4 }, { 8768, 10, -4 }, { 21596, 10, -4 }, { -42611, 10, -4 }, { -46286, 10, -4 }, { -51711, 10, -4 }, { -3897, 10, -3 }, { 20319, 10, -4 }, { -42478, 10, -4 }, { -23049, 10, -4 }, { 52177, 10, -4 }, { 53961, 10, -4 }, { -16176, 10, -4 }, { 594, 10, -4 }, { 5055, 10, -4 }, { 13399, 10, -4 } }, y { { 13956, 10, -4 }, { 36515, 10, -4 }, { 49059, 10, -4 }, { 21988, 10, -4 }, { 7599, 10, -4 }, { 624, 10, -3 }, { -7117, 10, -4 }, { 615, 10, -3 }, { -773, 10, -3 }, { -18923, 10, -4 }, { -19437, 10, -4 }, { 30106, 10, -4 }, { 352, 10, -2 }, { 15296, 10, -4 }, { 26944, 10, -4 }, { 25705, 10, -4 }, { 2556, 10, -4 }, { 182, 10, -4 }, { -5724, 10, -4 }, { -10941, 10, -4 }, { 4664, 10, -4 }, { -10266, 10, -4 }, { -15017, 10, -4 }, { 495, 10, -4 }, { -22142, 10, -4 }, { -24467, 10, -4 }, { -13189, 10, -4 }, { -2685, 10, -3 }, { -31293, 10, -4 }, { -33693, 10, -4 }, { -35869, 10, -4 }, { 31907, 10, -4 }, { 32966, 10, -4 }, { 11605, 10, -4 }, { 31015, 10, -4 }, { 35402, 10, -4 }, { 18493, 10, -4 }, { 32515, 10, -4 }, { 53622, 10, -4 }, { 1458, 10, -4 }, { 10485, 10, -4 }, { 7582, 10, -4 }, { -12509, 10, -4 }, { -15861, 10, -4 }, { 285, 10, -3 }, { -8321, 10, -4 }, { -19062, 10, -4 }, { -21857, 10, -4 }, { -23106, 10, -4 }, { -25221, 10, -4 }, { -32972, 10, -4 }, { -3732, 10, -3 }, { -4118, 10, -3 } }, z { { 3257, 10, -4 }, { 24601, 10, -4 }, { 306, 10, -4 }, { -18345, 10, -4 }, { -15963, 10, -4 }, { 10955, 10, -4 }, { 15067, 10, -4 }, { -13333, 10, -4 }, { -21897, 10, -4 }, { 21453, 10, -4 }, { -7503, 10, -4 }, { 14205, 10, -4 }, { 557, 10, -4 }, { 13624, 10, -4 }, { -2222, 10, -4 }, { -17, 10, -1 }, { -1247, 10, -4 }, { 20435, 10, -4 }, { 1521, 10, -4 }, { -9381, 10, -4 }, { -12625, 10, -4 }, { -9914, 10, -4 }, { 1211, 10, -4 }, { -23077, 10, -4 }, { -257, 10, -4 }, { 1259, 10, -3 }, { 14671, 10, -4 }, { -11318, 10, -4 }, { 14937, 10, -4 }, { -9121, 10, -4 }, { 3814, 10, -4 }, { 16197, 10, -4 }, { -6817, 10, -4 }, { 22984, 10, -4 }, { 3162, 10, -4 }, { -21964, 10, -4 }, { -2222, 10, -3 }, { 33017, 10, -4 }, { 3259, 10, -4 }, { 3103, 10, -3 }, { -3774, 10, -4 }, { -20949, 10, -4 }, { -7344, 10, -4 }, { -19053, 10, -4 }, { -33235, 10, -4 }, { 2004, 10, -3 }, { 3151, 10, -3 }, { 1827, 10, -4 }, { -15585, 10, -4 }, { -21473, 10, -4 }, { 25002, 10, -4 }, { -17613, 10, -4 }, { 5288, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036860D100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 608326, 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 { 86982, 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 { "11244481 83 18052545657407099509", "12712778 12 18190719982927920458", "12788726 201 18337118882492918662", "13947920 24 18191049922352074518", "14114207 22 14473339231462895439", "14251740 79 18193003616859816382", "16752209 62 18260824869493845390", "20600515 1 18199205016863661848", "20764821 26 18340763767121462590", "20775438 99 17547830307034585887", "20905425 154 18049140208383127895", "22907989 373 18190767261684769446", "3493558 16 17044257923823332435", "35225 105 18193535801772326182", "484985 159 15332410725992515454", "5283178 26 18267325264268864491", "6287921 2 16462520065535853946" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57873, 10, -2 }, { 627, 10, -2 }, { 537, 10, -2 }, { 23, 10, -1 }, { 63, 10, -2 }, { 359, 10, -2 }, { -13, 10, -2 }, { -359, 10, -2 }, { 161, 10, -2 }, { -58, 10, -2 }, { -59, 10, -2 }, { -38, 10, -2 }, { 35, 10, -2 }, { 205, 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 { 1270583, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 31, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 61, 4, 104, 130, 127, 105, 51, 39, 31, 93, 13, 80, 74, 16, 40, 102, 112, 77, 97, 86, 131, 49, 115, 91, 48, 58, 59, 73, 20, 32, 129, 9, 35, 101, 114, 26, 121, 12, 113, 25, 92, 63, 87, 37, 29, 60, 1, 62, 119, 120, 5, 68, 109, 132, 19, 88, 54, 96, 78, 71, 15, 103, 126, 52, 64, 76, 107, 111, 7, 27, 75, 124, 79, 83, 95, 28, 6, 53, 81, 99, 56, 67, 23, 94, 118, 117, 116, 70, 45, 22, 110, 24, 43, 34, 38, 33, 69, 46, 3, 65, 36, 50, 11, 72, 89, 41, 18, 57, 17, 44, 106, 14, 42, 128, 85, 123, 8, 122, 84, 10, 100, 125, 21, 90, 47, 55, 82, 30, 98, 66, 108 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.56", "10 0.03", "11 -0.9", "12 0.28", "13 0.28", "14 0.54", "15 0.28", "16 0.28", "17 0.11", "18 0.04", "19 0.23", "2 -0.68", "20 0.41", "21 0.28", "22 0.18", "23 -0.18", "24 0.47", "26 -0.15", "27 -0.3", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "31 -0.15", "38 0.4", "39 0.4", "4 -0.28", "40 0.15", "45 0.15", "46 0.15", "47 0.27", "48 0.4", "49 0.4", "5 -0.28", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 0.05", "7 -0.57", "8 -0.57", "9 -0.62" } }, { 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 { 8, 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 { "17", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 11 cation", "1 11 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "3 6 7 18 cation", "3 6 8 17 cation", "3 8 9 24 cation", "5 1 12 13 14 15 rings", "5 10 23 25 26 27 rings", "5 6 7 17 18 19 rings", "6 25 26 28 29 30 31 rings", "6 8 9 17 19 20 24 rings" } } }, count { heavy-atom 31, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }