PC-Compounds ::= { { id { id cid 57400302 }, 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 }, element { cl, s, o, o, o, n, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22 }, aid2 { 22, 4, 5, 6, 21, 16, 12, 13, 9, 16, 41, 10, 11, 16, 23, 14, 15, 24, 12, 25, 26, 13, 27, 28, 29, 30, 31, 32, 17, 33, 34, 18, 35, 36, 19, 37, 38, 20, 39, 40, 20, 42, 43, 44, 45, 22, 46, 47, 48, 49 }, order { 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, single, single, single, single, single, single, single, single, single, single, 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, 47, 48, 49 }, conformers { { x { { 37294, 10, -4 }, { 40536, 10, -4 }, { -5454, 10, -4 }, { 43315, 10, -4 }, { 50617, 10, -4 }, { 26562, 10, -4 }, { -20242, 10, -4 }, { 636, 10, -4 }, { -30809, 10, -4 }, { 4261, 10, -4 }, { 13079, 10, -4 }, { 14617, 10, -4 }, { 23087, 10, -4 }, { -44491, 10, -4 }, { -27956, 10, -4 }, { -8465, 10, -4 }, { -49464, 10, -4 }, { -39831, 10, -4 }, { -5708, 10, -3 }, { -48507, 10, -4 }, { 34041, 10, -4 }, { 44254, 10, -4 }, { -4958, 10, -4 }, { -30325, 10, -4 }, { 8521, 10, -4 }, { -4446, 10, -4 }, { 10417, 10, -4 }, { 1801, 10, -3 }, { 17472, 10, -4 }, { 10086, 10, -4 }, { 1906, 10, -3 }, { 32036, 10, -4 }, { -51913, 10, -4 }, { -4408, 10, -3 }, { -23892, 10, -4 }, { -19877, 10, -4 }, { -5646, 10, -3 }, { -41286, 10, -4 }, { -35857, 10, -4 }, { -45825, 10, -4 }, { -21781, 10, -4 }, { -64921, 10, -4 }, { -62284, 10, -4 }, { -42182, 10, -4 }, { -55215, 10, -4 }, { 25621, 10, -4 }, { 30552, 10, -4 }, { 52831, 10, -4 }, { 47992, 10, -4 } }, y { { 40596, 10, -4 }, { -177, 10, -4 }, { -10097, 10, -4 }, { 2558, 10, -4 }, { -5522, 10, -4 }, { -10058, 10, -4 }, { -11032, 10, -4 }, { -22641, 10, -4 }, { -2953, 10, -4 }, { -16056, 10, -4 }, { -26325, 10, -4 }, { -4924, 10, -4 }, { -14839, 10, -4 }, { -8208, 10, -4 }, { 11854, 10, -4 }, { -13884, 10, -4 }, { -282, 10, -3 }, { 21224, 10, -4 }, { 10353, 10, -4 }, { 22528, 10, -4 }, { 14618, 10, -4 }, { 25807, 10, -4 }, { -31872, 10, -4 }, { -4447, 10, -4 }, { -23819, 10, -4 }, { -12134, 10, -4 }, { -29795, 10, -4 }, { -34786, 10, -4 }, { -1489, 10, -4 }, { 344, 10, -3 }, { -6633, 10, -4 }, { -18628, 10, -4 }, { -5963, 10, -4 }, { -19169, 10, -4 }, { 13185, 10, -4 }, { 14991, 10, -4 }, { -10182, 10, -4 }, { -1883, 10, -4 }, { 31204, 10, -4 }, { 18247, 10, -4 }, { -14755, 10, -4 }, { 9283, 10, -4 }, { 12346, 10, -4 }, { 24947, 10, -4 }, { 31108, 10, -4 }, { 18023, 10, -4 }, { 1222, 10, -3 }, { 22919, 10, -4 }, { 28353, 10, -4 } }, z { { 9353, 10, -4 }, { -5717, 10, -4 }, { 1925, 10, -3 }, { -1964, 10, -3 }, { 3163, 10, -4 }, { -4744, 10, -4 }, { 1301, 10, -4 }, { -146, 10, -4 }, { 7041, 10, -4 }, { -1347, 10, -3 }, { 7956, 10, -4 }, { -12039, 10, -4 }, { 8942, 10, -4 }, { 2581, 10, -4 }, { 4335, 10, -4 }, { 7961, 10, -4 }, { -10824, 10, -4 }, { 6366, 10, -4 }, { -9428, 10, -4 }, { -6142, 10, -4 }, { 1603, 10, -4 }, { 2298, 10, -4 }, { -2192, 10, -4 }, { 17914, 10, -4 }, { -19976, 10, -4 }, { -18819, 10, -4 }, { 18012, 10, -4 }, { 2981, 10, -4 }, { -22034, 10, -4 }, { -6625, 10, -4 }, { 14941, 10, -4 }, { 13985, 10, -4 }, { 1035, 10, -3 }, { 2002, 10, -4 }, { -5781, 10, -4 }, { 11089, 10, -4 }, { -14988, 10, -4 }, { -18057, 10, -4 }, { 8616, 10, -4 }, { 15044, 10, -4 }, { -8017, 10, -4 }, { -1827, 10, -4 }, { -18881, 10, -4 }, { -14775, 10, -4 }, { -4806, 10, -4 }, { -4471, 10, -4 }, { 11681, 10, -4 }, { 8451, 10, -4 }, { -7667, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036BDBEE00000001" }, { 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 { 300983, 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 { 30464, 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 { "10498660 4 18411422782590626545", "11089746 13 18409443683267361094", "12403259 415 18336558203880507443", "12422481 6 7997706328091157637", "12596602 18 14635168822867008877", "12633257 1 15647329801235211472", "12670546 177 17632858642065127279", "12769317 202 18413102844842307944", "12892183 10 12251903719600143414", "13103583 49 12612754579935071317", "13878862 14 17751617910835500903", "14251764 30 10807944772765884237", "14251764 38 18342741814363084705", "14528608 73 18411415103410400663", "14739800 52 18262503879710381944", "14848178 96 18335706061105641356", "14863182 85 9511167561317774640", "15003188 100 18342176673981233988", "15238133 3 18261115162929516372", "15342816 4 12535358865750633118", "15537594 2 11314314948996503912", "1813 80 12607405502920891859", "193927 3 11743833686198475095", "212916 134 17167857608003927595", "21388113 180 18266457783638224840", "21475661 188 18337669819264563968", "22950370 63 9871746905629705727", "23227448 37 18199467842823503998", "235170 7 16917074308813886741", "23559900 14 18194115222926055123", "2838139 119 18410849962628227309", "3298306 158 18056470883848857305", "33382 64 8790888505725107374", "341906 21 18040721401966539245", "3472631 163 18197778800602627213", "34797466 226 18131354098995956231", "351380 180 18411700971943553966", "474 4 17749396936060380319", "5104073 3 17894916170694338603", "56633871 153 8286210456963769121", "5895379 119 17841430323991401201", "6328613 192 18041856098974194204", "67856867 119 18262508196295283195", "7288768 16 17825659221656036256", "9981440 41 18188207718785058619" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 4309, 10, -1 }, { 1253, 10, -2 }, { 353, 10, -2 }, { 136, 10, -2 }, { 604, 10, -2 }, { 304, 10, -2 }, { 18, 10, -2 }, { 906, 10, -2 }, { 272, 10, -2 }, { -31, 10, -1 }, { -104, 10, -2 }, { -3, 10, -1 }, { -25, 10, -2 }, { 88, 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 { 836917, 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 { 2599, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 22, 83, 80, 58, 48, 76, 68, 61, 26, 92, 39, 94, 27, 15, 72, 12, 88, 101, 65, 13, 36, 66, 7, 95, 107, 103, 23, 86, 111, 109, 90, 28, 87, 35, 42, 40, 57, 16, 50, 24, 104, 43, 54, 52, 2, 60, 89, 32, 51, 110, 100, 105, 85, 91, 73, 29, 46, 4, 82, 102, 106, 62, 63, 34, 84, 64, 3, 17, 78, 37, 55, 31, 53, 79, 19, 98, 108, 8, 18, 56, 71, 20, 10, 45, 5, 75, 59, 44, 25, 38, 81, 11, 33, 21, 74, 112, 67, 70, 99, 97, 47, 96, 69, 9, 77, 41, 30, 93, 14, 49, 6 } } } } }, 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 { "15", "1 -0.29", "12 0.36", "13 0.36", "16 0.57", "2 1.33", "21 0.11", "22 0.29", "3 -0.57", "4 -0.65", "41 0.37", "5 -0.65", "6 -0.85", "7 -0.73", "8 0.06", "9 0.3" } }, { 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 { 86, 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 { "6", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "6 6 8 10 11 12 13 rings", "7 9 14 15 17 18 19 20 rings" } } }, count { heavy-atom 22, 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 } } }