PC-Compounds ::= { { id { id cid 49789628 }, 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 }, element { o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 11, 12, 15, 21, 13, 10, 13, 37, 6, 19, 25, 24, 8, 9, 10, 26, 11, 27, 28, 12, 29, 30, 31, 32, 33, 34, 35, 36, 14, 15, 18, 16, 17, 20, 19, 21, 22, 38, 23, 22, 39, 40, 41, 24, 42, 43, 44, 45, 46 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, double, single, single, single, single, single, 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 }, conformers { { x { { -57488, 10, -4 }, { 1264, 10, -4 }, { -23665, 10, -4 }, { -21623, 10, -4 }, { 47772, 10, -4 }, { 58855, 10, -4 }, { -42348, 10, -4 }, { -36041, 10, -4 }, { -57394, 10, -4 }, { -35551, 10, -4 }, { -43702, 10, -4 }, { -63859, 10, -4 }, { -167, 10, -2 }, { -1966, 10, -4 }, { 5862, 10, -4 }, { 19672, 10, -4 }, { 23586, 10, -4 }, { 4793, 10, -4 }, { 37036, 10, -4 }, { 26261, 10, -4 }, { 1207, 10, -3 }, { 18652, 10, -4 }, { 41399, 10, -4 }, { 54902, 10, -4 }, { 48213, 10, -4 }, { -41013, 10, -4 }, { -36305, 10, -4 }, { -25559, 10, -4 }, { -62218, 10, -4 }, { -58944, 10, -4 }, { -36321, 10, -4 }, { -40316, 10, -4 }, { -39636, 10, -4 }, { -42816, 10, -4 }, { -63453, 10, -4 }, { -74402, 10, -4 }, { -15174, 10, -4 }, { -699, 10, -4 }, { 37015, 10, -4 }, { 9939, 10, -4 }, { 23628, 10, -4 }, { 35702, 10, -4 }, { 62023, 10, -4 }, { 38406, 10, -4 }, { 5554, 10, -3 }, { 51204, 10, -4 } }, y { { -25496, 10, -4 }, { -4446, 10, -4 }, { 2754, 10, -3 }, { 9529, 10, -4 }, { -8264, 10, -4 }, { -15299, 10, -4 }, { -139, 10, -3 }, { -1535, 10, -3 }, { -2365, 10, -4 }, { 8127, 10, -4 }, { -25081, 10, -4 }, { -12826, 10, -4 }, { 19278, 10, -4 }, { 19583, 10, -4 }, { 8095, 10, -4 }, { 7899, 10, -4 }, { -5628, 10, -4 }, { 31483, 10, -4 }, { -11467, 10, -4 }, { 1998, 10, -3 }, { -12679, 10, -4 }, { 31704, 10, -4 }, { -21284, 10, -4 }, { -23236, 10, -4 }, { 1594, 10, -4 }, { 2504, 10, -4 }, { -19021, 10, -4 }, { -15107, 10, -4 }, { 7358, 10, -4 }, { -5247, 10, -4 }, { 4405, 10, -4 }, { 17989, 10, -4 }, { -35177, 10, -4 }, { -2237, 10, -3 }, { -9824, 10, -4 }, { -14036, 10, -4 }, { 3199, 10, -4 }, { 40833, 10, -4 }, { 20347, 10, -4 }, { -23078, 10, -4 }, { 41111, 10, -4 }, { -26338, 10, -4 }, { -3011, 10, -3 }, { 2381, 10, -4 }, { -1562, 10, -4 }, { 11144, 10, -4 } }, z { { 2776, 10, -4 }, { -1831, 10, -4 }, { 5826, 10, -4 }, { -8662, 10, -4 }, { -6383, 10, -4 }, { -3506, 10, -4 }, { -187, 10, -3 }, { -2437, 10, -4 }, { -4641, 10, -4 }, { -11675, 10, -4 }, { 6441, 10, -4 }, { 4358, 10, -4 }, { -13, 10, -4 }, { 186, 10, -3 }, { 872, 10, -4 }, { 2546, 10, -4 }, { 727, 10, -4 }, { 472, 10, -3 }, { 1398, 10, -4 }, { 5417, 10, -4 }, { -1897, 10, -4 }, { 647, 10, -3 }, { 9956, 10, -4 }, { 6483, 10, -4 }, { -16934, 10, -4 }, { 8321, 10, -4 }, { -12777, 10, -4 }, { 723, 10, -4 }, { -3145, 10, -4 }, { -15117, 10, -4 }, { -21951, 10, -4 }, { -11325, 10, -4 }, { 5266, 10, -4 }, { 17028, 10, -4 }, { 14895, 10, -4 }, { 1672, 10, -4 }, { -13294, 10, -4 }, { 5596, 10, -4 }, { 6863, 10, -4 }, { -3934, 10, -4 }, { 8688, 10, -4 }, { 17624, 10, -4 }, { 10815, 10, -4 }, { -21677, 10, -4 }, { -24414, 10, -4 }, { -12559, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7BABC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 445283, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45776, 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 { "10050765 1 18411699885349516193", "10411042 1 18412262813948380840", "12166972 35 17967537848414434134", "12293681 25 17751371791998000609", "12422481 6 17060341807647075637", "12633257 1 18271538537260628123", "12760667 363 18413384324804880871", "13103583 49 18130240302259500387", "13140716 1 18271803463217365616", "13402501 40 18408323311200069811", "13540713 4 18266718286500833493", "13740256 8 18410572868523316173", "13955234 65 18127124405869999376", "14251757 5 18187651327015102427", "14341114 176 18411702127653863913", "14866123 147 18268149761051929401", "15042514 8 18196933271459380178", "15352361 1 18410572881809287667", "15475509 84 17846226553164160033", "15927050 60 17838334443282544540", "17138139 8 17894343376317562146", "17909252 39 18412827984468654794", "193927 3 18131072614706877524", "20028762 73 18060131072522439767", "20567600 70 18409161117347871442", "21033648 29 17058909096625212843", "21267235 1 18413111636561137502", "221357 26 18334855043653820163", "221490 88 18410289237436359521", "22950370 63 18410577266511753085", "23424784 1240 17900267695819466491", "23522609 53 18120406256991609269", "23559900 14 18336818784469551149", "249999 5 18127685144342492144", "3004659 81 18113894970664018299", "329604 57 18408045100102650534", "335352 9 18339637842283969917", "3421961 26 18340483469140130921", "439807 62 18186240619642634739", "465052 167 18343586243867401694", "484989 97 18261124014546403410", "5104073 3 18202279182418590464", "5486654 36 18411424973356497585", "6371380 46 18338227160460344493", "6669772 16 17979922928011386268", "6823239 73 18410000048840693745", "7495541 125 18409166623411412198", "7970288 3 18339075986787936810", "8863177 126 18336265755758714899", "9709674 26 18190458458221583139" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48194, 10, -2 }, { 1426, 10, -2 }, { 359, 10, -2 }, { 98, 10, -2 }, { 805, 10, -2 }, { 156, 10, -2 }, { 22, 10, -2 }, { -134, 10, -1 }, { 79, 10, -2 }, { -44, 10, -2 }, { -119, 10, -2 }, { -54, 10, -2 }, { 2, 10, -2 }, { 37, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1050672, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2627, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 43, 104, 25, 66, 105, 18, 58, 92, 64, 89, 81, 4, 101, 83, 56, 106, 41, 10, 9, 95, 34, 19, 85, 17, 44, 82, 71, 31, 91, 90, 72, 57, 51, 2, 103, 59, 98, 88, 20, 97, 30, 37, 53, 74, 42, 23, 61, 76, 32, 14, 107, 100, 13, 65, 16, 8, 52, 77, 26, 99, 24, 94, 87, 50, 70, 36, 39, 21, 69, 7, 48, 84, 78, 86, 102, 49, 12, 22, 62, 80, 96, 33, 15, 60, 45, 75, 35, 93, 67, 6, 68, 63, 29, 79, 5, 47, 27, 46, 28, 38, 54, 73, 55, 11, 3, 40 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "27", "1 -0.56", "10 0.3", "11 0.28", "12 0.28", "13 0.54", "14 0.09", "15 0.14", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.01", "22 -0.15", "23 -0.15", "24 0.14", "25 0.26", "3 -0.57", "37 0.37", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 0.31", "6 -0.71" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 62, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 6 acceptor", "5 2 15 16 17 21 rings", "5 5 6 19 23 24 rings", "6 1 7 8 9 11 12 rings", "6 14 15 16 18 20 22 rings" } } }, count { heavy-atom 25, 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 } } }