PC-Compounds ::= { { id { id cid 56159522 }, 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 { br, s, s, o, o, o, n, 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, 2, 2, 3, 3, 3, 3, 4, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 26 }, aid2 { 23, 17, 23, 5, 6, 9, 24, 16, 13, 14, 15, 16, 18, 38, 45, 46, 11, 12, 16, 27, 13, 28, 29, 14, 30, 31, 32, 33, 34, 35, 17, 36, 37, 19, 21, 22, 20, 39, 23, 42, 25, 40, 26, 41, 25, 26, 43, 44 }, order { single, single, single, double, 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, single, single, single, double, double, single, single, single, double, single, single, single, double, single, double, 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 { { -83783, 10, -4 }, { -64526, 10, -4 }, { 73027, 10, -4 }, { 7486, 10, -4 }, { 77911, 10, -4 }, { 74107, 10, -4 }, { -35888, 10, -4 }, { 16149, 10, -4 }, { 8036, 10, -3 }, { -6699, 10, -4 }, { -14639, 10, -4 }, { -14657, 10, -4 }, { -28685, 10, -4 }, { -28707, 10, -4 }, { -49475, 10, -4 }, { 6386, 10, -4 }, { -58555, 10, -4 }, { 29672, 10, -4 }, { -63082, 10, -4 }, { -71565, 10, -4 }, { 38177, 10, -4 }, { 34501, 10, -4 }, { -732, 10, -2 }, { 56339, 10, -4 }, { 5151, 10, -3 }, { 47835, 10, -4 }, { -4909, 10, -4 }, { -15554, 10, -4 }, { -9358, 10, -4 }, { -9429, 10, -4 }, { -15388, 10, -4 }, { -34078, 10, -4 }, { -28024, 10, -4 }, { -27995, 10, -4 }, { -33964, 10, -4 }, { -53836, 10, -4 }, { -49544, 10, -4 }, { 13472, 10, -4 }, { -60456, 10, -4 }, { 34544, 10, -4 }, { 28531, 10, -4 }, { -76188, 10, -4 }, { 57971, 10, -4 }, { 51411, 10, -4 }, { 8634, 10, -3 }, { 83722, 10, -4 } }, y { { -29444, 10, -4 }, { -4105, 10, -4 }, { -9339, 10, -4 }, { 3602, 10, -4 }, { -13023, 10, -4 }, { -18812, 10, -4 }, { 11134, 10, -4 }, { 742, 10, -3 }, { 5366, 10, -4 }, { 1228, 10, -3 }, { 19026, 10, -4 }, { 653, 10, -4 }, { 22841, 10, -4 }, { 5073, 10, -4 }, { 1483, 10, -3 }, { 725, 10, -3 }, { 2844, 10, -4 }, { 3428, 10, -4 }, { -3806, 10, -4 }, { -14751, 10, -4 }, { 4248, 10, -4 }, { -132, 10, -3 }, { -1605, 10, -3 }, { -4423, 10, -4 }, { 323, 10, -4 }, { -5245, 10, -4 }, { 19756, 10, -4 }, { 12393, 10, -4 }, { 2799, 10, -3 }, { -3465, 10, -4 }, { -7531, 10, -4 }, { 27047, 10, -4 }, { 30719, 10, -4 }, { 1209, 10, -3 }, { -3827, 10, -4 }, { 21752, 10, -4 }, { 20245, 10, -4 }, { 107, 10, -2 }, { -989, 10, -4 }, { 7944, 10, -4 }, { -222, 10, -3 }, { -21288, 10, -4 }, { 1109, 10, -4 }, { -885, 10, -3 }, { 10114, 10, -4 }, { 6148, 10, -4 } }, z { { -10565, 10, -4 }, { -10919, 10, -4 }, { -252, 10, -4 }, { -16808, 10, -4 }, { 12962, 10, -4 }, { -11259, 10, -4 }, { -1158, 10, -4 }, { 4734, 10, -4 }, { -4937, 10, -4 }, { 11, 10, -3 }, { -1106, 10, -3 }, { 6014, 10, -4 }, { -6354, 10, -4 }, { 1014, 10, -3 }, { 2807, 10, -4 }, { -5148, 10, -4 }, { 3546, 10, -4 }, { 3548, 10, -4 }, { 14729, 10, -4 }, { 11379, 10, -4 }, { 14575, 10, -4 }, { -8647, 10, -4 }, { -2239, 10, -4 }, { 121, 10, -3 }, { 13405, 10, -4 }, { -9817, 10, -4 }, { 7956, 10, -4 }, { -19766, 10, -4 }, { -14538, 10, -4 }, { 14735, 10, -4 }, { -1279, 10, -4 }, { -1493, 10, -3 }, { 1267, 10, -4 }, { 18558, 10, -4 }, { 13772, 10, -4 }, { -4536, 10, -4 }, { 12363, 10, -4 }, { 13989, 10, -4 }, { 24846, 10, -4 }, { 2413, 10, -3 }, { -17613, 10, -4 }, { 1867, 10, -3 }, { 22103, 10, -4 }, { -19422, 10, -4 }, { 1937, 10, -4 }, { -14613, 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 "0358ED2200000001" }, { 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 { 343803, 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 { 50763, 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 { "10 15 14189582944925085811", "10533779 47 14404921179958746838", "106641 1 18060697312757574792", "11135926 11 16515406240488679721", "11181472 205 9367355859978976458", "11315181 36 17530971267622522261", "11456790 92 15051733058690272506", "11578821 258 9726475023708402674", "11963148 33 18261385637757550035", "12166972 35 18343585156940502400", "12236239 1 16877948179529875860", "12498461 61 18342167857184229578", "125118 31 9439392537363071298", "12838862 33 15502653841340149640", "12838863 1 18200024192700166823", "13668630 136 17967817141073186039", "13673619 4 18413106164852482585", "13685833 64 18059857242771332560", "13782708 43 18340767057182533883", "13862211 1 18260546745329772609", "14202775 3 18270122311009712526", "14251764 18 18410295817769082868", "14344974 204 17916583288618876951", "14429380 56 15936415567880246036", "14671636 106 18341049721807332255", "14729087 3 9583518707337370179", "14849402 71 15482092990368237936", "14931854 50 16081368535812463888", "15183329 4 14707202219554627741", "15352257 5 18272653428428332318", "15510794 2 18060136527493985933", "15716309 27 17988643013044010793", "1577012 14 17023181570103167505", "16992779 147 16055172795956105056", "17093844 174 17131835336058345945", "1754908 1 17346593071707235770", "1818759 1 18260272966961187771", "18608769 82 18343301470197623430", "20028762 73 18412263969569455335", "20105231 36 17132122334104355046", "21095123 145 16988562437438104565", "21130935 74 18130229229660309166", "21150785 3 16370445557323658373", "21267235 1 17967821565744082529", "21424621 283 9151184160022774325", "21756936 100 11959726071842455165", "21781051 124 17918004888470134686", "21781055 127 12103297061543762072", "23389318 12 17749393697839350652", "23522609 53 17972632976392355973", "23559900 14 17240775037241350973", "23569943 247 17767698157230048490", "23576562 1 13840847594384197923", "3004659 81 16588025731506399312", "3178227 256 16845573110951949942", "3383291 50 18408324414996356371", "3633792 109 15068336791821898280", "397830 11 17917138511793522849", "406291 66 18268145547905789807", "4339292 15 18334284366647914999", "445580 204 8646496219539932887", "4516262 110 9150633279539462427", "474113 269 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version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1051046, 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 { 3031, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 65, 8, 88, 6, 58, 73, 55, 37, 44, 35, 75, 31, 49, 92, 68, 60, 27, 52, 66, 13, 91, 39, 62, 100, 85, 16, 56, 42, 97, 81, 48, 22, 74, 83, 43, 87, 59, 99, 84, 95, 61, 101, 32, 89, 53, 28, 64, 12, 2, 77, 72, 102, 71, 15, 67, 29, 23, 24, 94, 54, 45, 80, 50, 69, 11, 34, 70, 46, 14, 86, 82, 21, 19, 9, 41, 79, 57, 93, 38, 98, 30, 76, 20, 47, 5, 78, 10, 96, 33, 51, 40, 17, 7, 3, 4, 18, 90, 63, 25, 36, 26 } } } } }, 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 { "33", "1 -0.06", "10 0.06", "13 0.27", "14 0.27", "15 0.45", "16 0.57", "17 -0.14", "18 0.12", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.1", "24 -0.01", "25 -0.15", "26 -0.15", "3 1.45", "38 0.37", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.42", "46 0.42", "5 -0.65", "6 -0.65", "7 -0.81", "8 -0.55", "9 -0.98" } }, { 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 { "10", "1 1 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 8 donor", "1 9 donor", "5 2 17 19 20 23 rings", "6 18 21 22 24 25 26 rings", "6 7 10 11 12 13 14 rings" } } }, count { heavy-atom 26, 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 3 } } }