PC-Compounds ::= { { id { id cid 69150168 }, 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, 58, 59, 60 }, element { o, o, n, n, n, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 18, 24, 20, 25, 7, 10, 12, 9, 15, 16, 10, 19, 13, 19, 8, 31, 32, 9, 33, 34, 35, 36, 11, 13, 14, 37, 38, 39, 17, 18, 40, 41, 42, 43, 44, 45, 46, 20, 47, 20, 21, 22, 48, 23, 49, 26, 27, 50, 51, 52, 53, 54, 55, 28, 56, 29, 57, 30, 58, 30, 59, 60 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 21, ltop 19, lbottom 48, right 22, rtop 23, rbottom 49, parity any, type planar } }, 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, 58, 59, 60 }, conformers { { x { { -57921, 10, -4 }, { -54573, 10, -4 }, { -10881, 10, -4 }, { 25534, 10, -4 }, { 2624, 10, -4 }, { -7277, 10, -4 }, { -11031, 10, -4 }, { 3197, 10, -4 }, { 1227, 10, -3 }, { -9819, 10, -4 }, { -214, 10, -2 }, { -11743, 10, -4 }, { -19562, 10, -4 }, { -34293, 10, -4 }, { 34013, 10, -4 }, { 31768, 10, -4 }, { -30919, 10, -4 }, { -45467, 10, -4 }, { 3147, 10, -4 }, { -43775, 10, -4 }, { 16389, 10, -4 }, { 28064, 10, -4 }, { 41494, 10, -4 }, { -63561, 10, -4 }, { -6002, 10, -3 }, { 43308, 10, -4 }, { 52391, 10, -4 }, { 5602, 10, -3 }, { 65103, 10, -4 }, { 66918, 10, -4 }, { -1674, 10, -3 }, { -16117, 10, -4 }, { 2575, 10, -4 }, { 7664, 10, -4 }, { 7332, 10, -4 }, { 13038, 10, -4 }, { -11653, 10, -4 }, { -3297, 10, -4 }, { -20988, 10, -4 }, { -35855, 10, -4 }, { 43881, 10, -4 }, { 35461, 10, -4 }, { 29836, 10, -4 }, { 32912, 10, -4 }, { 41663, 10, -4 }, { 25825, 10, -4 }, { -29786, 10, -4 }, { 16358, 10, -4 }, { 27953, 10, -4 }, { -73507, 10, -4 }, { -64554, 10, -4 }, { -57396, 10, -4 }, { -68581, 10, -4 }, { -63455, 10, -4 }, { -52592, 10, -4 }, { 35165, 10, -4 }, { 51163, 10, -4 }, { 57448, 10, -4 }, { 7359, 10, -3 }, { 76817, 10, -4 } }, y { { -2563, 10, -4 }, { 2468, 10, -3 }, { -21193, 10, -4 }, { -42578, 10, -4 }, { -2126, 10, -4 }, { 19517, 10, -4 }, { -30352, 10, -4 }, { -33463, 10, -4 }, { -39399, 10, -4 }, { -7238, 10, -4 }, { 335, 10, -4 }, { -2636, 10, -3 }, { 14084, 10, -4 }, { -5235, 10, -4 }, { -30643, 10, -4 }, { -53149, 10, -4 }, { 21991, 10, -4 }, { 2899, 10, -4 }, { 11118, 10, -4 }, { 16527, 10, -4 }, { 17048, 10, -4 }, { 10305, 10, -4 }, { 16348, 10, -4 }, { -7213, 10, -4 }, { 30602, 10, -4 }, { 28788, 10, -4 }, { 9627, 10, -4 }, { 3451, 10, -3 }, { 15346, 10, -4 }, { 27788, 10, -4 }, { -26145, 10, -4 }, { -39681, 10, -4 }, { -40487, 10, -4 }, { -24292, 10, -4 }, { -48564, 10, -4 }, { -32797, 10, -4 }, { -37308, 10, -4 }, { -22854, 10, -4 }, { -23048, 10, -4 }, { -15861, 10, -4 }, { -33033, 10, -4 }, { -26459, 10, -4 }, { -22836, 10, -4 }, { -50254, 10, -4 }, { -55656, 10, -4 }, { -62344, 10, -4 }, { 32683, 10, -4 }, { 27798, 10, -4 }, { -412, 10, -4 }, { -1123, 10, -3 }, { 1015, 10, -4 }, { -15186, 10, -4 }, { 36752, 10, -4 }, { 22885, 10, -4 }, { 3701, 10, -3 }, { 34286, 10, -4 }, { -75, 10, -4 }, { 44174, 10, -4 }, { 10114, 10, -4 }, { 32236, 10, -4 } }, z { { -1067, 10, -4 }, { 3314, 10, -4 }, { -5231, 10, -4 }, { 4916, 10, -4 }, { -2476, 10, -4 }, { 1301, 10, -4 }, { 5957, 10, -4 }, { 10588, 10, -4 }, { -233, 10, -4 }, { -3003, 10, -4 }, { -1483, 10, -4 }, { -18709, 10, -4 }, { 717, 10, -4 }, { -2073, 10, -4 }, { 5038, 10, -4 }, { -3066, 10, -4 }, { 2287, 10, -4 }, { -47, 10, -3 }, { -327, 10, -4 }, { 1712, 10, -4 }, { 372, 10, -4 }, { -1006, 10, -4 }, { -471, 10, -4 }, { 11187, 10, -4 }, { -8462, 10, -4 }, { 5571, 10, -4 }, { -6005, 10, -4 }, { 6078, 10, -4 }, { -5498, 10, -4 }, { 543, 10, -4 }, { 14329, 10, -4 }, { 3229, 10, -4 }, { 19004, 10, -4 }, { 14605, 10, -4 }, { -3736, 10, -4 }, { -8946, 10, -4 }, { -18939, 10, -4 }, { -24741, 10, -4 }, { -23553, 10, -4 }, { -3753, 10, -4 }, { 9168, 10, -4 }, { -4991, 10, -4 }, { 11473, 10, -4 }, { -13576, 10, -4 }, { 921, 10, -4 }, { -2626, 10, -4 }, { 4014, 10, -4 }, { 1927, 10, -4 }, { -2847, 10, -4 }, { 9072, 10, -4 }, { 18337, 10, -4 }, { 15459, 10, -4 }, { -5558, 10, -4 }, { -15423, 10, -4 }, { -13319, 10, -4 }, { 10193, 10, -4 }, { -10758, 10, -4 }, { 10823, 10, -4 }, { -9805, 10, -4 }, { 947, 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 "041F25D800000001" }, { 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 { 1260789, 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 { 40773, 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 18338235939341517713", "10190206 1 18127679646720666783", "10290309 65 18409440376385785916", "10940486 97 17901108843594664500", "11135609 187 18264187257956254085", "11578080 2 17605543359238366157", "12788726 201 17979902032578317690", "12977781 61 17823442447232182755", "13140716 1 15386127968137115393", "13540713 4 18115593635210323337", "13540713 5 18129655285065019581", "138480 1 17978227163211090058", "14028597 1 17845954973559263201", "14415361 192 16881595135108629898", "14659021 117 17622710343346546774", "14790565 3 18411136913698945680", "15347591 1 18266740187350887429", "15400415 2 18338516451908580560", "15439362 3 18264204721298852561", "15664445 248 17839752465095515662", "15775530 1 17463105973686770413", "15927050 60 18340767130134454103", "16067689 134 17334231030564103952", "16719943 64 18265331884258344338", "167882 2 18338233748027196259", "21033648 29 18341038722423383760", "21360443 120 18334863818583053966", "22311459 1 18337954614540910881", "23559900 14 18121492454541774067", "249999 5 18338234860539803186", "3178227 256 18267037218329801745", "3383291 50 18050000300969249586", "3411729 13 18336828602221243603", "5080951 261 17610590358270924784", "5104073 3 18338248046775198105", "5265222 85 18193285311027669068", "5385378 56 18410866446992154451", "5776283 40 18337125492896194838", "6376802 90 17822003169974846285", "6669772 16 18411703196657973142", "7288768 16 17967811695334652290", "9981440 41 18335988669752940227" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58572, 10, -2 }, { 1524, 10, -2 }, { 637, 10, -2 }, { 93, 10, -2 }, { 237, 10, -2 }, { 867, 10, -2 }, { 15, 10, -2 }, { -1683, 10, -2 }, { -54, 10, -2 }, { 664, 10, -2 }, { -37, 10, -2 }, { -32, 10, -2 }, { 41, 10, -2 }, { 51, 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 { 1237612, 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 { 3292, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 23, 25, 49, 31, 36, 2, 5, 7, 21, 20, 14, 16, 47, 45, 9, 40, 27, 46, 30, 11, 43, 48, 33, 17, 6, 37, 44, 26, 15, 35, 18, 8, 4, 28, 42, 29, 24, 3, 34, 39, 10, 32, 41, 22, 38, 13, 19, 12 } } } } }, 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 { "37", "1 -0.36", "10 0.41", "12 0.37", "13 0.31", "14 -0.15", "15 0.27", "16 0.27", "17 -0.15", "18 0.08", "19 0.65", "2 -0.36", "20 0.08", "21 -0.18", "22 -0.18", "23 0.03", "24 0.28", "25 0.28", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.84", "30 -0.15", "4 -0.81", "40 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.62", "60 0.15", "7 0.37", "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 { 9, 10, 0 } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 4 cation", "3 3 5 10 cation", "3 5 6 19 cation", "6 11 13 14 17 18 20 rings", "6 23 26 27 28 29 30 rings", "6 5 6 10 11 13 19 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }