PC-Compounds ::= { { id { id cid 56190487 }, 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, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 12, 15, 8, 10, 19, 7, 15, 21, 11, 12, 34, 7, 9, 16, 17, 11, 18, 12, 13, 14, 31, 32, 20, 15, 33, 26, 27, 22, 35, 23, 36, 24, 37, 38, 39, 40, 25, 41, 42, 43, 44, 23, 45, 46, 25, 47, 48, 28, 49, 29, 50, 30, 51, 30, 52, 53 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, 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 { { -1918, 10, -4 }, { -42167, 10, -4 }, { 27023, 10, -4 }, { -41261, 10, -4 }, { 7883, 10, -4 }, { -21033, 10, -4 }, { -33806, 10, -4 }, { 31109, 10, -4 }, { -15658, 10, -4 }, { 31426, 10, -4 }, { 21754, 10, -4 }, { -2544, 10, -4 }, { -22791, 10, -4 }, { 21914, 10, -4 }, { -3627, 10, -3 }, { -13803, 10, -4 }, { -38966, 10, -4 }, { 44721, 10, -4 }, { 18331, 10, -4 }, { 26011, 10, -4 }, { -54495, 10, -4 }, { -1907, 10, -3 }, { -31642, 10, -4 }, { 48979, 10, -4 }, { 39623, 10, -4 }, { 23951, 10, -4 }, { 11058, 10, -4 }, { 15131, 10, -4 }, { 2236, 10, -4 }, { 4273, 10, -4 }, { 32072, 10, -4 }, { 41589, 10, -4 }, { -19055, 10, -4 }, { 558, 10, -3 }, { -4009, 10, -4 }, { -48755, 10, -4 }, { 52154, 10, -4 }, { 22111, 10, -4 }, { 8194, 10, -4 }, { 17751, 10, -4 }, { 19066, 10, -4 }, { -53627, 10, -4 }, { -61082, 10, -4 }, { -59021, 10, -4 }, { -13361, 10, -4 }, { -35781, 10, -4 }, { 59577, 10, -4 }, { 42947, 10, -4 }, { 32367, 10, -4 }, { 9352, 10, -4 }, { 16706, 10, -4 }, { -6227, 10, -4 }, { -2598, 10, -4 } }, y { { 31523, 10, -4 }, { 25277, 10, -4 }, { 666, 10, -4 }, { 5924, 10, -4 }, { 1197, 10, -3 }, { 2122, 10, -4 }, { -2132, 10, -4 }, { 8655, 10, -4 }, { 14743, 10, -4 }, { -13089, 10, -4 }, { 14189, 10, -4 }, { 20445, 10, -4 }, { 22089, 10, -4 }, { -22231, 10, -4 }, { 17929, 10, -4 }, { -5837, 10, -4 }, { -14229, 10, -4 }, { 1098, 10, -3 }, { 613, 10, -3 }, { 22047, 10, -4 }, { 146, 10, -3 }, { -17799, 10, -4 }, { -21992, 10, -4 }, { 18839, 10, -4 }, { 24373, 10, -4 }, { -25178, 10, -4 }, { -27767, 10, -4 }, { -3366, 10, -3 }, { -3625, 10, -3 }, { -39196, 10, -4 }, { -16095, 10, -4 }, { -14491, 10, -4 }, { 31442, 10, -4 }, { 3948, 10, -4 }, { -2841, 10, -4 }, { -17923, 10, -4 }, { 6842, 10, -4 }, { 3592, 10, -4 }, { 2088, 10, -4 }, { 17064, 10, -4 }, { 26262, 10, -4 }, { -8198, 10, -4 }, { 687, 10, -4 }, { 8533, 10, -4 }, { -23783, 10, -4 }, { -31297, 10, -4 }, { 20656, 10, -4 }, { 30434, 10, -4 }, { -20931, 10, -4 }, { -25546, 10, -4 }, { -35943, 10, -4 }, { -40548, 10, -4 }, { -45796, 10, -4 } }, z { { -10803, 10, -4 }, { 19027, 10, -4 }, { 15785, 10, -4 }, { 6049, 10, -4 }, { -2073, 10, -4 }, { -7354, 10, -4 }, { -3182, 10, -4 }, { 4867, 10, -4 }, { -2117, 10, -4 }, { 16831, 10, -4 }, { -3873, 10, -4 }, { -5523, 10, -4 }, { 6486, 10, -4 }, { 9617, 10, -4 }, { 11094, 10, -4 }, { -16407, 10, -4 }, { -8191, 10, -4 }, { 29, 10, -2 }, { 25995, 10, -4 }, { -14583, 10, -4 }, { 1033, 10, -3 }, { -21271, 10, -4 }, { -17166, 10, -4 }, { -7809, 10, -4 }, { -1655, 10, -3 }, { -3863, 10, -4 }, { 16403, 10, -4 }, { -10558, 10, -4 }, { 9709, 10, -4 }, { -3772, 10, -4 }, { 27374, 10, -4 }, { 12933, 10, -4 }, { 10564, 10, -4 }, { 3737, 10, -4 }, { -20034, 10, -4 }, { -5274, 10, -4 }, { 9666, 10, -4 }, { 35961, 10, -4 }, { 2516, 10, -3 }, { 25516, 10, -4 }, { -21782, 10, -4 }, { 15403, 10, -4 }, { 1623, 10, -4 }, { 17339, 10, -4 }, { -28308, 10, -4 }, { -20938, 10, -4 }, { -9337, 10, -4 }, { -24927, 10, -4 }, { -927, 10, -3 }, { 26903, 10, -4 }, { -21058, 10, -4 }, { 14987, 10, -4 }, { -8986, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0359661700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1176286, 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 { 4062, 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 { "11421498 54 18270976647700646432", "11513181 2 18201442497278411102", "11578080 2 17750230314624583589", "12047536 79 17763505784118198617", "12156800 1 16593985179261150102", "12422481 6 17907546192233457682", "12553582 1 18263632008710785237", "12788726 201 17982458397149294223", "14114206 34 17982996032576263437", "14251757 17 16271938141901682374", "14289585 56 17603577522526340460", "14747281 78 16589688085839840383", "14840074 17 17822576117646944396", "15297060 5 18200318843839300154", "161222 10 18118983617851808876", "17138139 8 17835780260133098279", "17492 54 17898831698514021686", "20600515 1 17548382235694995832", "20691752 17 18260271828356757718", "20739085 24 18260834756724695756", "20764821 26 18260275165362243434", "21421861 104 18263933150168521393", "35225 105 17915479369836910603", "4409770 3 14877497212943008797", "460360 51 18263640659281335069", "50150288 127 16747676108386866485", "57091435 65 18336832966161211190", "6287921 2 18341327782396130506", "7097593 13 18196928868785404089" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5907, 10, -1 }, { 887, 10, -2 }, { 468, 10, -2 }, { 205, 10, -2 }, { 321, 10, -2 }, { 334, 10, -2 }, { 39, 10, -2 }, { -483, 10, -2 }, { 87, 10, -2 }, { -14, 10, -1 }, { -4, 10, -1 }, { -6, 10, -2 }, { 14, 10, -2 }, { -309, 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 { 1292475, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3186, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 127, 53, 27, 37, 119, 76, 101, 67, 55, 129, 87, 66, 92, 128, 59, 75, 95, 98, 82, 68, 32, 14, 49, 89, 117, 65, 80, 63, 56, 126, 120, 35, 110, 73, 102, 40, 113, 23, 122, 112, 52, 29, 83, 78, 71, 64, 77, 114, 79, 111, 7, 39, 36, 123, 72, 108, 94, 124, 106, 88, 58, 12, 104, 70, 84, 99, 21, 90, 25, 41, 62, 31, 51, 22, 116, 93, 109, 118, 69, 5, 16, 50, 85, 61, 74, 43, 48, 100, 11, 57, 47, 45, 3, 125, 42, 121, 13, 96, 38, 60, 81, 46, 28, 1, 33, 6, 34, 44, 20, 17, 103, 10, 9, 4, 91, 86, 8, 15, 24, 54, 19, 115, 26, 107, 97, 18, 30, 105 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.57", "10 0.51", "11 0.12", "12 0.62", "13 -0.14", "14 -0.14", "15 0.62", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.37", "2 -0.57", "20 -0.15", "21 0.3", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.84", "30 -0.15", "33 0.15", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "4 -0.48", "41 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.55", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 0.03", "7 0.12", "8 0.1", "9 -0.01" } }, { 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 { 6, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 5 donor", "6 14 26 27 28 29 30 rings", "6 4 6 7 9 13 15 rings", "6 6 7 16 17 22 23 rings", "6 8 11 18 20 24 25 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }