PC-Compounds ::= { { id { id cid 44564994 }, 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 }, element { f, 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, 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, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 28, 11, 12, 39, 14, 19, 43, 21, 29, 27, 29, 29, 50, 51, 8, 9, 10, 30, 11, 31, 32, 12, 33, 34, 13, 15, 35, 36, 37, 38, 14, 40, 16, 17, 41, 17, 18, 42, 19, 21, 20, 22, 23, 24, 25, 44, 26, 45, 27, 46, 28, 47, 28, 48, 49 }, order { single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 57874, 10, -4 }, { -73703, 10, -4 }, { -2025, 10, -4 }, { 2679, 10, -3 }, { 38291, 10, -4 }, { 45781, 10, -4 }, { -49323, 10, -4 }, { -54098, 10, -4 }, { -54732, 10, -4 }, { -3425, 10, -3 }, { -69271, 10, -4 }, { -69881, 10, -4 }, { -26135, 10, -4 }, { -1228, 10, -3 }, { -28702, 10, -4 }, { -6443, 10, -4 }, { -14824, 10, -4 }, { 7657, 10, -4 }, { 10061, 10, -4 }, { 22459, 10, -4 }, { 18099, 10, -4 }, { 31286, 10, -4 }, { 25594, 10, -4 }, { 18842, 10, -4 }, { 43249, 10, -4 }, { 37557, 10, -4 }, { 29247, 10, -4 }, { 46384, 10, -4 }, { 36496, 10, -4 }, { -5384, 10, -3 }, { -51199, 10, -4 }, { -49322, 10, -4 }, { -52285, 10, -4 }, { -5001, 10, -3 }, { -74321, 10, -4 }, { -72311, 10, -4 }, { -73362, 10, -4 }, { -74957, 10, -4 }, { -6942, 10, -3 }, { -30261, 10, -4 }, { -35071, 10, -4 }, { -10683, 10, -4 }, { -331, 10, -3 }, { 28999, 10, -4 }, { 1886, 10, -3 }, { 1184, 10, -3 }, { 50119, 10, -4 }, { 40009, 10, -4 }, { 30649, 10, -4 }, { 44854, 10, -4 }, { 53253, 10, -4 } }, y { { -36127, 10, -4 }, { -13024, 10, -4 }, { -13872, 10, -4 }, { 15798, 10, -4 }, { 34324, 10, -4 }, { 2524, 10, -3 }, { 3162, 10, -4 }, { -3771, 10, -4 }, { -4318, 10, -4 }, { 4767, 10, -4 }, { -5639, 10, -4 }, { -6165, 10, -4 }, { -6614, 10, -4 }, { -4687, 10, -4 }, { 17544, 10, -4 }, { 7993, 10, -4 }, { 19318, 10, -4 }, { 6091, 10, -4 }, { -7454, 10, -4 }, { -149, 10, -2 }, { 1596, 10, -3 }, { -13544, 10, -4 }, { -23428, 10, -4 }, { 24872, 10, -4 }, { -20715, 10, -4 }, { -306, 10, -2 }, { 33917, 10, -4 }, { -29243, 10, -4 }, { 25115, 10, -4 }, { 13189, 10, -4 }, { 2168, 10, -4 }, { -13583, 10, -4 }, { 1232, 10, -4 }, { -14176, 10, -4 }, { 4086, 10, -4 }, { -11148, 10, -4 }, { -12057, 10, -4 }, { 3537, 10, -4 }, { -22285, 10, -4 }, { -16642, 10, -4 }, { 26357, 10, -4 }, { 29356, 10, -4 }, { -23898, 10, -4 }, { -7006, 10, -4 }, { -24586, 10, -4 }, { 24896, 10, -4 }, { -19672, 10, -4 }, { -37232, 10, -4 }, { 41305, 10, -4 }, { 1851, 10, -3 }, { 32045, 10, -4 } }, z { { 1433, 10, -4 }, { -1298, 10, -4 }, { 463, 10, -4 }, { -8722, 10, -4 }, { 1537, 10, -4 }, { -1876, 10, -3 }, { -333, 10, -4 }, { -13201, 10, -4 }, { 11967, 10, -4 }, { 86, 10, -4 }, { -13125, 10, -4 }, { 11048, 10, -4 }, { 32, 10, -4 }, { 414, 10, -4 }, { 506, 10, -4 }, { 838, 10, -4 }, { 885, 10, -4 }, { 114, 10, -3 }, { 902, 10, -4 }, { 1046, 10, -4 }, { 1596, 10, -4 }, { 11761, 10, -4 }, { -9536, 10, -4 }, { 12106, 10, -4 }, { 11894, 10, -4 }, { -9406, 10, -4 }, { 11541, 10, -4 }, { 131, 10, -3 }, { -8123, 10, -4 }, { -228, 10, -4 }, { -21959, 10, -4 }, { -14377, 10, -4 }, { 21109, 10, -4 }, { 12955, 10, -4 }, { -1356, 10, -3 }, { -22093, 10, -4 }, { 19603, 10, -4 }, { 1165, 10, -3 }, { -1392, 10, -4 }, { -292, 10, -4 }, { 54, 10, -3 }, { 1186, 10, -4 }, { 227, 10, -4 }, { 20144, 10, -4 }, { -17996, 10, -4 }, { 20369, 10, -4 }, { 2024, 10, -3 }, { -17648, 10, -4 }, { 1936, 10, -3 }, { -26242, 10, -4 }, { -18756, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.21" }, value sval "02A8020200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 694529, 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 { 6099, 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 { "10050765 1 18410292472153862593", "10165383 225 18263370355419985828", "10190108 129 17762349406559114563", "10369192 42 11743249849682496250", "10411042 1 18267866078108548370", "11445158 3 18340197514385989502", "11475781 23 16951102038495366207", "11578080 2 16085929310767385416", "11963148 33 18191583271201903099", "12107183 9 17985278370172061865", "12166972 35 18202280260550099738", "12616971 3 18202279196157709159", "12730499 353 18339651164655161417", "13009979 54 17844814689564619120", "13140716 1 18410293648774305555", "13383668 362 18197762483542088714", "13533116 47 18410575102238678153", "13540713 5 18269854033153712353", "1361 4 18265613376811335859", "13782708 43 18040715840722960507", "13955234 65 18341046406219109240", "14114211 68 18118423940647947516", "14790565 3 17545324541319055841", "14955137 171 18199465463801921034", "15081414 286 18261675965162504365", "15082195 135 18186238450864135861", "15238133 3 16773526486413477643", "15250474 111 17846204610323827159", "15324884 4 17696725802574012814", "1577012 14 18059861697385544075", "15927050 60 18126564763816387902", "16991971 28 18271254816095818990", "16993427 108 17971740083214997586", "17844677 252 18336548227457501333", "1813 80 18267021648925536642", "19377110 9 17918273173528367473", "19841028 212 18337951294953977179", "20028762 73 18272928298368275991", "20554085 129 18128246986653280568", "20771845 171 17895762918590062077", "21033648 29 17271699729453403778", "21049683 271 18335711524873585508", "21267235 1 18341052900073003906", "21344244 246 18337119999553220022", "21344244 78 18059282189304698840", "21792934 111 18342448215764219057", "22182313 1 17823115909310856917", "22311459 1 18266178516427827977", "23081809 10 18131351926090624521", "23522609 53 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"Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1260253, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3006, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 16, 3, 9, 14, 15, 10, 7, 8, 2, 12, 18, 13, 6, 11, 4, 17, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.19", "10 -0.14", "11 0.27", "12 0.27", "13 -0.15", "14 -0.15", "15 -0.15", "17 -0.15", "18 -0.05", "19 -0.2", "2 -0.9", "20 0.05", "21 0.36", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.16", "28 0.19", "29 0.72", "3 0.03", "39 0.36", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.27", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.4", "51 0.4", "6 -0.9", "7 0.14" } }, { 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 { 42, 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 { "12", "1 2 cation", "1 2 donor", "1 3 cation", "1 3 donor", "1 4 acceptor", "1 6 donor", "4 4 5 6 29 cation", "5 3 14 16 18 19 rings", "6 10 13 14 15 16 17 rings", "6 2 7 8 9 11 12 rings", "6 20 22 23 25 26 28 rings", "6 4 5 21 24 27 29 rings" } } }, count { heavy-atom 29, 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 9 } } }