PC-Compounds ::= { { id { id cid 101560 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25 }, aid2 { 8, 9, 6, 12, 7, 13, 12, 13, 8, 10, 26, 9, 11, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 14, 15, 16, 18, 17, 19, 20, 38, 21, 39, 22, 40, 23, 41, 24, 42, 25, 43, 24, 44, 25, 45, 46, 47 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 8, bottom 10, below 26, parity any, type tetrahedral }, tetrahedral { center 7, above 3, top 9, bottom 11, below 27, 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, 43, 44, 45, 46, 47 }, conformers { { x { { 28439, 10, -4 }, { 20915, 10, -4 }, { 5592, 10, -4 }, { 16631, 10, -4 }, { -533, 10, -3 }, { 34658, 10, -4 }, { 17637, 10, -4 }, { 36293, 10, -4 }, { 29425, 10, -4 }, { 43073, 10, -4 }, { 17966, 10, -4 }, { 13031, 10, -4 }, { -5127, 10, -4 }, { -962, 10, -4 }, { -16965, 10, -4 }, { -10745, 10, -4 }, { -29084, 10, -4 }, { -433, 10, -3 }, { -15973, 10, -4 }, { -23892, 10, -4 }, { -40206, 10, -4 }, { -17477, 10, -4 }, { -27097, 10, -4 }, { -27258, 10, -4 }, { -39214, 10, -4 }, { 37852, 10, -4 }, { 18158, 10, -4 }, { 46806, 10, -4 }, { 32783, 10, -4 }, { 29126, 10, -4 }, { 38945, 10, -4 }, { 40074, 10, -4 }, { 5372, 10, -3 }, { 41598, 10, -4 }, { 17135, 10, -4 }, { 9506, 10, -4 }, { 27217, 10, -4 }, { -8334, 10, -4 }, { -30063, 10, -4 }, { 2954, 10, -4 }, { -6737, 10, -4 }, { -31513, 10, -4 }, { -49637, 10, -4 }, { -2011, 10, -3 }, { -26325, 10, -4 }, { -37498, 10, -4 }, { -47868, 10, -4 } }, y { { 7259, 10, -4 }, { -19429, 10, -4 }, { 22491, 10, -4 }, { -10715, 10, -4 }, { 293, 10, -2 }, { -15769, 10, -4 }, { 28638, 10, -4 }, { -1596, 10, -4 }, { 20641, 10, -4 }, { -25694, 10, -4 }, { 43035, 10, -4 }, { -16291, 10, -4 }, { 23601, 10, -4 }, { -20617, 10, -4 }, { 1681, 10, -3 }, { -18361, 10, -4 }, { 16736, 10, -4 }, { -26933, 10, -4 }, { 10506, 10, -4 }, { -22423, 10, -4 }, { 10358, 10, -4 }, { -30993, 10, -4 }, { 4129, 10, -4 }, { -28738, 10, -4 }, { 4055, 10, -4 }, { -16209, 10, -4 }, { 2836, 10, -3 }, { 1478, 10, -4 }, { -1131, 10, -4 }, { 20771, 10, -4 }, { 24919, 10, -4 }, { -25887, 10, -4 }, { -23245, 10, -4 }, { -35837, 10, -4 }, { 43484, 10, -4 }, { 48706, 10, -4 }, { 48041, 10, -4 }, { -13435, 10, -4 }, { 21577, 10, -4 }, { -28876, 10, -4 }, { 10294, 10, -4 }, { -20646, 10, -4 }, { 10284, 10, -4 }, { -35896, 10, -4 }, { -798, 10, -4 }, { -31881, 10, -4 }, { -928, 10, -4 } }, z { { 835, 10, -4 }, { -2892, 10, -4 }, { -2972, 10, -4 }, { 17979, 10, -4 }, { 16114, 10, -4 }, { -1737, 10, -4 }, { 1578, 10, -4 }, { -7076, 10, -4 }, { -3821, 10, -4 }, { -9616, 10, -4 }, { -3322, 10, -4 }, { 7729, 10, -4 }, { 5315, 10, -4 }, { 5294, 10, -4 }, { -532, 10, -4 }, { 14979, 10, -4 }, { 6377, 10, -4 }, { -668, 10, -3 }, { -12937, 10, -4 }, { 12693, 10, -4 }, { 885, 10, -4 }, { -8965, 10, -4 }, { -18429, 10, -4 }, { 721, 10, -4 }, { -11518, 10, -4 }, { 8755, 10, -4 }, { 12537, 10, -4 }, { -6673, 10, -4 }, { -17459, 10, -4 }, { -14791, 10, -4 }, { -492, 10, -4 }, { -20152, 10, -4 }, { -9035, 10, -4 }, { -5751, 10, -4 }, { -14238, 10, -4 }, { 701, 10, -4 }, { -303, 10, -4 }, { 2436, 10, -3 }, { 16056, 10, -4 }, { -145, 10, -2 }, { -18651, 10, -4 }, { 20223, 10, -4 }, { 6271, 10, -4 }, { -18293, 10, -4 }, { -28077, 10, -4 }, { -1067, 10, -4 }, { -15787, 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 "00018CB800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 638025, 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 { 25378, 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 17902508525674234233", "1100329 8 18409730633968424451", "11578080 2 17488732514517769058", "12156800 1 16309433781657674893", "12422481 6 18046093642504647531", "12539773 59 17559673936965933465", "12553582 1 18121493562005286049", "13122387 1 18336820879811841229", "13140716 1 18336539503972787064", "13149001 5 18336253592115530871", "14251745 187 17758668237043527369", "17492 54 18188203192042261967", "19930381 70 18268151950862770895", "20600515 1 18195218093175201464", "20764821 26 18339080526768159716", "20775438 99 17552595495944978271", "20905425 154 18050288368720194351", "21285901 2 17322084064344861375", "21857420 4 15975183337973271239", "22113638 7 18338795620028073012", "23419403 2 17897476993273219025", "23559900 14 18340482387236159760", "23566358 2 18265041608540125495", "238 59 17548382235673403757", "3027735 51 17834677475729075349", "4409770 3 17042031941622526084", "6287921 2 17696476178663507499", "70251023 43 17045116617531081055" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48514, 10, -2 }, { 663, 10, -2 }, { 517, 10, -2 }, { 141, 10, -2 }, { 193, 10, -2 }, { 168, 10, -2 }, { 9, 10, -2 }, { -109, 10, -2 }, { -187, 10, -2 }, { 158, 10, -2 }, { 22, 10, -2 }, { -66, 10, -2 }, { -24, 10, -2 }, { 5, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1015136, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2732, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 60, 12, 114, 87, 25, 160, 18, 149, 108, 115, 109, 119, 51, 139, 8, 9, 129, 3, 20, 156, 125, 130, 22, 122, 26, 92, 34, 33, 17, 78, 106, 4, 59, 49, 5, 127, 24, 155, 69, 135, 72, 55, 56, 2, 90, 84, 116, 111, 42, 159, 19, 99, 93, 141, 14, 148, 43, 36, 102, 48, 61, 52, 147, 154, 128, 105, 45, 126, 124, 96, 123, 151, 146, 110, 95, 145, 137, 57, 94, 98, 46, 113, 107, 83, 153, 11, 77, 64, 112, 80, 103, 133, 142, 132, 27, 54, 68, 157, 82, 66, 120, 71, 138, 144, 50, 161, 15, 136, 73, 101, 91, 21, 40, 85, 118, 121, 30, 143, 41, 70, 88, 31, 7, 75, 134, 86, 62, 152, 65, 81, 76, 162, 158, 13, 150, 97, 67, 79, 39, 100, 16, 53, 74, 28, 89, 140, 47, 44, 104, 35, 32, 37, 29, 10, 63, 6, 117, 131, 23, 38, 58 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.56", "12 0.63", "13 0.63", "14 0.09", "15 0.09", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.43", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.43", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.57", "6 0.28", "7 0.28", "8 0.28", "9 0.28" } }, { 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 { 1, 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 { "5", "1 1 acceptor", "1 4 acceptor", "1 5 acceptor", "6 14 16 18 20 22 24 rings", "6 15 17 19 21 23 25 rings" } } }, count { heavy-atom 25, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }