PC-Compounds ::= { { id { id cid 69840764 }, 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, 52, 53, 54, 55, 56, 57 }, element { s, s, f, f, f, o, o, o, n, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 10, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 31, 31, 31, 32, 32, 32 }, aid2 { 12, 16, 17, 21, 30, 30, 30, 28, 32, 33, 57, 33, 11, 16, 11, 14, 15, 34, 12, 13, 17, 35, 36, 37, 38, 39, 40, 41, 42, 18, 43, 44, 19, 20, 23, 45, 24, 46, 25, 27, 23, 24, 30, 47, 48, 26, 49, 28, 31, 29, 50, 29, 51, 52, 53, 54, 33, 55, 56 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { -16988, 10, -4 }, { -45405, 10, -4 }, { 53099, 10, -4 }, { 5136, 10, -3 }, { 52096, 10, -4 }, { 12779, 10, -4 }, { 42511, 10, -4 }, { 38681, 10, -4 }, { -18674, 10, -4 }, { -42757, 10, -4 }, { -31538, 10, -4 }, { -32635, 10, -4 }, { -44651, 10, -4 }, { -43069, 10, -4 }, { -43001, 10, -4 }, { -10188, 10, -4 }, { -45405, 10, -4 }, { 4174, 10, -4 }, { 12143, 10, -4 }, { 10097, 10, -4 }, { -2789, 10, -3 }, { 31955, 10, -4 }, { 26033, 10, -4 }, { 23987, 10, -4 }, { -21687, 10, -4 }, { -8028, 10, -4 }, { -20434, 10, -4 }, { -572, 10, -4 }, { -6776, 10, -4 }, { 46807, 10, -4 }, { -1546, 10, -4 }, { 20795, 10, -4 }, { 3473, 10, -3 }, { -52296, 10, -4 }, { -5385, 10, -3 }, { -45032, 10, -4 }, { -43442, 10, -4 }, { -51874, 10, -4 }, { -34146, 10, -4 }, { -51676, 10, -4 }, { -43598, 10, -4 }, { -3396, 10, -3 }, { -5488, 10, -3 }, { -37499, 10, -4 }, { 8176, 10, -4 }, { 4098, 10, -4 }, { 32066, 10, -4 }, { 28513, 10, -4 }, { -27468, 10, -4 }, { -25087, 10, -4 }, { -1426, 10, -4 }, { -795, 10, -4 }, { 849, 10, -3 }, { -7284, 10, -4 }, { 21311, 10, -4 }, { 16961, 10, -4 }, { 51672, 10, -4 } }, y { { -3425, 10, -4 }, { 20013, 10, -4 }, { -13263, 10, -4 }, { -30373, 10, -4 }, { -10316, 10, -4 }, { 27392, 10, -4 }, { 27705, 10, -4 }, { 18976, 10, -4 }, { -20735, 10, -4 }, { -23765, 10, -4 }, { -17333, 10, -4 }, { -8097, 10, -4 }, { -2305, 10, -4 }, { -39111, 10, -4 }, { -20434, 10, -4 }, { -14012, 10, -4 }, { 13118, 10, -4 }, { -14931, 10, -4 }, { -10846, 10, -4 }, { -19906, 10, -4 }, { 22197, 10, -4 }, { -16709, 10, -4 }, { -11735, 10, -4 }, { -20795, 10, -4 }, { 15571, 10, -4 }, { 17279, 10, -4 }, { 30532, 10, -4 }, { 25611, 10, -4 }, { 32238, 10, -4 }, { -17655, 10, -4 }, { 10114, 10, -4 }, { 30106, 10, -4 }, { 24897, 10, -4 }, { -2014, 10, -3 }, { -6146, 10, -4 }, { -5675, 10, -4 }, { -41715, 10, -4 }, { -43435, 10, -4 }, { -43805, 10, -4 }, { -25025, 10, -4 }, { -9611, 10, -4 }, { -24053, 10, -4 }, { 16062, 10, -4 }, { 1752, 10, -3 }, { -7122, 10, -4 }, { -23112, 10, -4 }, { -8538, 10, -4 }, { -24668, 10, -4 }, { 912, 10, -3 }, { 35929, 10, -4 }, { 39053, 10, -4 }, { 16763, 10, -4 }, { 6649, 10, -4 }, { 1253, 10, -4 }, { 40937, 10, -4 }, { 24971, 10, -4 }, { 24392, 10, -4 } }, z { { 16482, 10, -4 }, { 728, 10, -4 }, { 1235, 10, -3 }, { -953, 10, -4 }, { -9169, 10, -4 }, { -8728, 10, -4 }, { 11333, 10, -4 }, { -9353, 10, -4 }, { -2643, 10, -4 }, { -6083, 10, -4 }, { 1059, 10, -4 }, { 11242, 10, -4 }, { 17578, 10, -4 }, { -4243, 10, -4 }, { -21176, 10, -4 }, { 4813, 10, -4 }, { 17564, 10, -4 }, { 3865, 10, -4 }, { 14561, 10, -4 }, { -7743, 10, -4 }, { -2166, 10, -4 }, { 2039, 10, -4 }, { 13648, 10, -4 }, { -8656, 10, -4 }, { -12759, 10, -4 }, { -15011, 10, -4 }, { 6173, 10, -4 }, { -6671, 10, -4 }, { 392, 10, -3 }, { 1064, 10, -4 }, { -26396, 10, -4 }, { 2752, 10, -4 }, { 578, 10, -4 }, { -2116, 10, -4 }, { 13051, 10, -4 }, { 28027, 10, -4 }, { 6392, 10, -4 }, { -9112, 10, -4 }, { -8531, 10, -4 }, { -26034, 10, -4 }, { -22731, 10, -4 }, { -26196, 10, -4 }, { 22217, 10, -4 }, { 23712, 10, -4 }, { 23955, 10, -4 }, { -16226, 10, -4 }, { 221, 10, -2 }, { -17746, 10, -4 }, { -19331, 10, -4 }, { 14383, 10, -4 }, { 10466, 10, -4 }, { -35058, 10, -4 }, { -23731, 10, -4 }, { -29326, 10, -4 }, { 4274, 10, -4 }, { 11659, 10, -4 }, { 10184, 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 "0429AF7C00000001" }, { 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 { 70377, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45734, 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 { "10675989 125 15170217973065178774", "10864689 126 17905606597401883196", "1100329 8 18337952281930739493", "11513181 2 18342466979558521998", "12156800 1 14831329630108560527", "12422481 6 18334297569398742345", "12633257 1 18341901735981534553", "13140716 1 18335704909959207249", "133893 2 17897173635554036383", "13402501 40 18261962834401548984", "14068700 675 17845072121947688743", "20691752 17 17313099761170157232", "20764821 26 18407759222905871460", "20905425 154 18338241569083638197", "21033648 29 17914608355164812369", "23227448 37 18340769252063705435", "2818148 4 18412266163648507216", "3027735 51 18266456705980741453", "350125 39 18335148566161404704", "35225 105 17682097903740401463", "392239 28 18336551508148150408", "4112364 45 17626143817766317297", "463206 1 17545036465288997143", "469060 322 16879656785558966241", "508706 21 17821723940184856309", "5171179 24 18411411834835130848", "5265222 85 17757293826309291276", "57527358 35 15837380411951084280", "57527585 103 17024602311578717075", "6287921 2 18342181054842302146" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64241, 10, -2 }, { 1036, 10, -2 }, { 489, 10, -2 }, { 179, 10, -2 }, { 619, 10, -2 }, { 99, 10, -2 }, { -39, 10, -2 }, { -493, 10, -2 }, { 139, 10, -2 }, { -12, 10, -2 }, { -66, 10, -2 }, { -107, 10, -2 }, { 6, 10, -2 }, { -107, 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 { 1344814, 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 { 3702, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 66, 65, 9, 43, 26, 57, 20, 13, 33, 49, 23, 7, 3, 70, 54, 10, 38, 37, 27, 35, 58, 55, 69, 18, 11, 16, 31, 42, 36, 24, 46, 14, 61, 63, 34, 48, 15, 51, 59, 4, 62, 21, 67, 8, 40, 22, 2, 6, 60, 41, 52, 47, 29, 28, 71, 30, 64, 45, 44, 5, 25, 53, 19, 39, 68, 50, 12, 17, 56, 32 } } } } }, 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 { "39", "1 -0.08", "10 0.18", "11 0.05", "12 -0.14", "13 0.18", "16 0.33", "17 0.23", "18 0.05", "19 -0.15", "2 -0.33", "20 -0.15", "21 0.1", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.14", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.34", "30 1.16", "31 0.14", "32 0.34", "33 0.66", "4 -0.34", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.34", "50 0.15", "51 0.15", "57 0.5", "6 -0.36", "7 -0.65", "8 -0.57", "9 -0.57" } }, { 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 { 1, 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 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 10 14 15 hydrophobe", "3 7 8 33 anion", "5 1 9 11 12 16 rings", "6 18 19 20 22 23 24 rings", "6 21 25 26 27 28 29 rings" } } }, count { heavy-atom 33, 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 1 } } }