PC-Compounds ::= { { id { id cid 68106786 }, 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 }, element { o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 20, 21, 21, 22, 22, 25, 25, 25 }, aid2 { 12, 13, 14, 15, 19, 25, 23, 24, 45, 24, 9, 10, 11, 17, 23, 41, 12, 26, 27, 13, 28, 29, 14, 30, 31, 32, 33, 34, 35, 36, 37, 18, 19, 17, 18, 21, 20, 38, 20, 39, 22, 40, 23, 24, 42, 43, 44 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { 4875, 10, -3 }, { 16739, 10, -4 }, { 19704, 10, -4 }, { -47382, 10, -4 }, { -62487, 10, -4 }, { -52739, 10, -4 }, { 37434, 10, -4 }, { -25692, 10, -4 }, { 33574, 10, -4 }, { 51216, 10, -4 }, { 36016, 10, -4 }, { 35255, 10, -4 }, { 52474, 10, -4 }, { 21439, 10, -4 }, { 638, 10, -3 }, { -16501, 10, -4 }, { -14917, 10, -4 }, { -5774, 10, -4 }, { 7874, 10, -4 }, { -2776, 10, -4 }, { -29377, 10, -4 }, { -39538, 10, -4 }, { -38021, 10, -4 }, { -52061, 10, -4 }, { 2041, 10, -3 }, { 23118, 10, -4 }, { 39823, 10, -4 }, { 58217, 10, -4 }, { 53948, 10, -4 }, { 41471, 10, -4 }, { 40278, 10, -4 }, { 32968, 10, -4 }, { 28486, 10, -4 }, { 463, 10, -2 }, { 62866, 10, -4 }, { 2071, 10, -3 }, { 15351, 10, -4 }, { -6921, 10, -4 }, { -2223, 10, -4 }, { -30291, 10, -4 }, { -24304, 10, -4 }, { 19131, 10, -4 }, { 13449, 10, -4 }, { 30503, 10, -4 }, { -71081, 10, -4 } }, y { { 10355, 10, -4 }, { -14734, 10, -4 }, { 12867, 10, -4 }, { 19462, 10, -4 }, { -1174, 10, -4 }, { -20433, 10, -4 }, { -8026, 10, -4 }, { 17333, 10, -4 }, { -8064, 10, -4 }, { -3143, 10, -4 }, { -21365, 10, -4 }, { 5924, 10, -4 }, { 10732, 10, -4 }, { -24332, 10, -4 }, { -6783, 10, -4 }, { -4631, 10, -4 }, { 9261, 10, -4 }, { -12651, 10, -4 }, { 7083, 10, -4 }, { 15152, 10, -4 }, { -10417, 10, -4 }, { -255, 10, -3 }, { 12307, 10, -4 }, { -9268, 10, -4 }, { 27096, 10, -4 }, { -11032, 10, -4 }, { -15116, 10, -4 }, { -10021, 10, -4 }, { -2493, 10, -4 }, { -21747, 10, -4 }, { -29148, 10, -4 }, { 578, 10, -3 }, { 13137, 10, -4 }, { 18112, 10, -4 }, { 14129, 10, -4 }, { -3418, 10, -3 }, { -24751, 10, -4 }, { -2346, 10, -3 }, { 25973, 10, -4 }, { -21228, 10, -4 }, { 27397, 10, -4 }, { 30704, 10, -4 }, { 31834, 10, -4 }, { 29967, 10, -4 }, { -5307, 10, -4 } }, z { { -20876, 10, -4 }, { 1606, 10, -3 }, { 15253, 10, -4 }, { -7063, 10, -4 }, { -3948, 10, -4 }, { -11503, 10, -4 }, { -2322, 10, -4 }, { 155, 10, -4 }, { -16501, 10, -4 }, { -869, 10, -4 }, { 3477, 10, -4 }, { -22366, 10, -4 }, { -7094, 10, -4 }, { 6617, 10, -4 }, { 12165, 10, -4 }, { 4565, 10, -4 }, { 4187, 10, -4 }, { 8579, 10, -4 }, { 11759, 10, -4 }, { 7767, 10, -4 }, { 737, 10, -4 }, { -3081, 10, -4 }, { -3543, 10, -4 }, { -6722, 10, -4 }, { 14566, 10, -4 }, { -17785, 10, -4 }, { -22137, 10, -4 }, { -5788, 10, -4 }, { 9725, 10, -4 }, { 13001, 10, -4 }, { -2971, 10, -4 }, { -3307, 10, -3 }, { -17624, 10, -4 }, { -1836, 10, -4 }, { -6551, 10, -4 }, { 11372, 10, -4 }, { -249, 10, -3 }, { 9015, 10, -4 }, { 7245, 10, -4 }, { 119, 10, -3 }, { -41, 10, -4 }, { 4303, 10, -4 }, { 21571, 10, -4 }, { 17697, 10, -4 }, { -6247, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "040F3A2200000002" }, { 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 { 783924, 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 { 60996, 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 { "10042902 136 17201908448577970543", "11128504 68 18040999527206583591", "11370993 70 18040726895926147110", "11796584 16 17131830984649988863", "11961588 58 17603866757881115666", "12166972 35 18115303372466885122", "12670546 177 18335139752345071063", "12892183 10 10590883576608542974", "13103583 49 11455892451028511493", "13617811 41 18040991882618607773", "14251764 30 11527407969525099660", "14420673 8 10303552597100984156", "14767858 380 18261672666252912215", "14790565 3 17550395033854457945", "15183329 4 18060706074401337185", "17492 54 18270132317733774910", "17959699 21 17968098577495222884", "1813 80 15267340704421429618", "19319366 153 18187357723114311379", "20567600 75 14836126512041909841", "20645477 70 17632296834546710912", "20715895 44 17894912876311938604", "20775530 9 15050353098450555844", "212916 134 12324243879657456339", "21475661 188 14635160074429739566", "23522609 53 18267889219535095641", "23559900 14 18130216095159240249", "2838139 119 16877663461272420372", "3004659 81 18264205821000696418", "3117164 225 10375866377157805599", "3737641 26 13901087521519336588", "46194498 28 17988643059550432732", "474 4 17240210936689751118", "6669772 16 18128526271059013248", "67856867 119 18187920626291967138", "6823239 73 18130496522237894347", "7237137 82 18409444757431301805", "8509985 295 7997965765184899990", "9709674 26 18338221778596966459" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46931, 10, -2 }, { 1254, 10, -2 }, { 241, 10, -2 }, { 165, 10, -2 }, { 723, 10, -2 }, { 19, 10, -2 }, { 48, 10, -2 }, { -91, 10, -2 }, { 701, 10, -2 }, { -45, 10, -2 }, { -62, 10, -2 }, { -193, 10, -2 }, { 26, 10, -2 }, { -65, 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 { 1003578, 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 { 2594, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 45, 39, 38, 24, 16, 47, 34, 59, 53, 37, 9, 75, 46, 25, 63, 26, 67, 14, 29, 40, 35, 52, 51, 31, 4, 65, 43, 28, 23, 5, 74, 76, 64, 60, 30, 42, 68, 33, 36, 54, 11, 78, 10, 56, 20, 61, 41, 1, 19, 77, 70, 13, 48, 18, 7, 72, 6, 21, 71, 15, 3, 32, 44, 57, 12, 17, 8, 49, 22, 50, 73, 79, 66, 55, 58, 62, 69, 27 } } } } }, 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 { "30", "1 -0.56", "10 0.27", "11 0.27", "12 0.28", "13 0.28", "14 0.28", "15 0.08", "16 0.03", "17 0.12", "18 -0.15", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.18", "22 0.03", "23 0.62", "24 0.71", "25 0.28", "3 -0.36", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.37", "45 0.5", "5 -0.65", "6 -0.57", "7 -0.81", "8 -0.55", "9 0.27" } }, { 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 { 72, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 8 donor", "3 5 6 24 anion", "6 1 7 9 10 12 13 rings", "6 15 16 17 18 19 20 rings", "6 8 16 17 21 22 23 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 4 } } }