PC-Compounds ::= { { id { id cid 70576038 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 19, 19, 20, 20, 20, 21, 21, 21, 23 }, aid2 { 6, 13, 12, 14, 22, 44, 18, 23, 45, 7, 8, 24, 9, 25, 26, 10, 27, 28, 11, 29, 30, 11, 31, 32, 33, 34, 15, 20, 21, 17, 19, 16, 17, 18, 23, 18, 22, 35, 22, 42, 36, 37, 38, 39, 40, 41, 43 }, order { single, single, single, single, 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, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 12, lbottom 18, right 23, rtop 5, rbottom 43, parity same, 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 }, conformers { { x { { -26718, 10, -4 }, { 14656, 10, -4 }, { 1148, 10, -3 }, { 34007, 10, -4 }, { 56877, 10, -4 }, { -34796, 10, -4 }, { -41266, 10, -4 }, { -45279, 10, -4 }, { -50804, 10, -4 }, { -54817, 10, -4 }, { -61265, 10, -4 }, { 26902, 10, -4 }, { -13416, 10, -4 }, { 7873, 10, -4 }, { 35458, 10, -4 }, { 1387, 10, -3 }, { -5755, 10, -4 }, { 28388, 10, -4 }, { -7452, 10, -4 }, { 23414, 10, -4 }, { 33679, 10, -4 }, { 6199, 10, -4 }, { 48766, 10, -4 }, { -28729, 10, -4 }, { -46674, 10, -4 }, { -3356, 10, -3 }, { -40322, 10, -4 }, { -50933, 10, -4 }, { -45084, 10, -4 }, { -55795, 10, -4 }, { -62607, 10, -4 }, { -49338, 10, -4 }, { -67493, 10, -4 }, { -6792, 10, -3 }, { -10304, 10, -4 }, { 16789, 10, -4 }, { 1805, 10, -3 }, { 32401, 10, -4 }, { 26448, 10, -4 }, { 41999, 10, -4 }, { 37131, 10, -4 }, { -13455, 10, -4 }, { 54482, 10, -4 }, { 20695, 10, -4 }, { 65969, 10, -4 } }, y { { -8368, 10, -4 }, { 14255, 10, -4 }, { -33441, 10, -4 }, { -20856, 10, -4 }, { 1331, 10, -3 }, { 139, 10, -4 }, { 10868, 10, -4 }, { -8204, 10, -4 }, { 19653, 10, -4 }, { 58, 10, -3 }, { 11317, 10, -4 }, { 15297, 10, -4 }, { -88, 10, -2 }, { 2438, 10, -4 }, { 285, 10, -3 }, { -9666, 10, -4 }, { 2833, 10, -4 }, { -10246, 10, -4 }, { -20866, 10, -4 }, { 17909, 10, -4 }, { 27961, 10, -4 }, { -21346, 10, -4 }, { 2385, 10, -4 }, { 5183, 10, -4 }, { 6092, 10, -4 }, { 17077, 10, -4 }, { -15401, 10, -4 }, { -14225, 10, -4 }, { 25569, 10, -4 }, { 26755, 10, -4 }, { -5637, 10, -4 }, { 5363, 10, -4 }, { 17862, 10, -4 }, { 6552, 10, -4 }, { 12267, 10, -4 }, { 26595, 10, -4 }, { 9481, 10, -4 }, { 19746, 10, -4 }, { 36209, 10, -4 }, { 31438, 10, -4 }, { 26469, 10, -4 }, { -29916, 10, -4 }, { -6758, 10, -4 }, { -32453, 10, -4 }, { 10064, 10, -4 } }, z { { 941, 10, -3 }, { 5166, 10, -4 }, { -3311, 10, -4 }, { -403, 10, -3 }, { 1363, 10, -4 }, { 1346, 10, -4 }, { 10092, 10, -4 }, { -6007, 10, -4 }, { 2063, 10, -4 }, { -14036, 10, -4 }, { -5304, 10, -4 }, { -242, 10, -3 }, { 6557, 10, -4 }, { 423, 10, -3 }, { -1062, 10, -4 }, { 79, 10, -3 }, { 7258, 10, -4 }, { -1666, 10, -4 }, { 2936, 10, -4 }, { -17197, 10, -4 }, { 3143, 10, -4 }, { 9, 10, -3 }, { 587, 10, -4 }, { -6319, 10, -4 }, { 18366, 10, -4 }, { 14802, 10, -4 }, { -12632, 10, -4 }, { 1224, 10, -4 }, { -5191, 10, -4 }, { 8751, 10, -4 }, { -18591, 10, -4 }, { -22248, 10, -4 }, { -11505, 10, -4 }, { 2001, 10, -4 }, { 10163, 10, -4 }, { -18136, 10, -4 }, { -21702, 10, -4 }, { -2319, 10, -3 }, { 3633, 10, -4 }, { -3059, 10, -4 }, { 13443, 10, -4 }, { 2388, 10, -4 }, { 1534, 10, -4 }, { -6151, 10, -4 }, { 2578, 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 "0434E7A600000001" }, { 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 { 701629, 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 { 457, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10411042 1 17618223910229679218", "10595046 47 18343297042856104215", "10693767 8 17916589713731514238", "11089746 13 18408879659313698256", "11471102 20 18411420574808670258", "11578080 2 13841705222470936292", "11796584 16 13326309034759338949", "12011746 2 18411708686311427350", "12236239 1 17775565329717275501", "12403259 118 17896320405408087192", "12403259 415 18337961215209332441", "12633257 1 16515964864924827485", "12730499 353 18334019363625288755", "12769317 202 18411128113579962065", "12788726 201 17059782096943261225", "13103583 49 10881674673061436007", "13402501 40 18113613457069967485", "14251764 30 10665769072010126912", "14528608 73 18343863320496569759", "14848178 96 18408323311015330049", "15196674 1 18411984641527467619", "15510800 12 13540736982964145133", "1601671 61 18261114075896784116", "18335252 98 18408888452414707915", "200 152 17988922258758465715", "20612939 158 18339642235681812555", "20715895 44 18408321073036591113", "21033648 144 18114453565473155197", "21033648 29 16878221953682596029", "21054139 6 18201708592098001399", "21298829 104 18341051830816103385", "21304253 335 18261115231401398540", "21709351 56 18335420196751137935", "22393880 68 18131345349825950487", "22950370 63 8935010281964453001", "231179 274 17676203550837380819", "23402539 116 18343862229570017549", "23402655 69 18343580729229379719", "23559900 14 18411420579330809370", "2838139 119 18335415785809513013", "335352 9 18411140234642101918", "34934 24 18409727391959427034", "4072396 5 18335690621114736210", "4280585 95 17197714610065425399", "474 4 18260550022168175771", "495365 180 18272080634562414480", "5104073 3 18333736805963216867", "543358 83 18269277863675335067", "59755656 215 18410015403733852940", "6328613 192 18115878558835322228", "633830 44 18334009472183561515", "8272917 22 18341054012574723415" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44398, 10, -2 }, { 1245, 10, -2 }, { 276, 10, -2 }, { 102, 10, -2 }, { 1108, 10, -2 }, { 72, 10, -2 }, { -25, 10, -2 }, { -66, 10, -1 }, { -214, 10, -2 }, { -189, 10, -2 }, { -16, 10, -2 }, { 57, 10, -2 }, { -27, 10, -2 }, { -1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 954231, 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 { 2438, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 46, 4, 21, 44, 30, 48, 23, 27, 43, 29, 47, 28, 35, 41, 45, 12, 42, 22, 26, 5, 24, 3, 6, 36, 32, 34, 17, 2, 20, 7, 31, 33, 37, 8, 38, 18, 39, 19, 25, 10, 40, 14, 16, 9, 11, 13, 15 } } } } }, 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 { "21", "1 -0.36", "12 0.42", "13 0.08", "14 0.08", "15 -0.12", "16 0.09", "17 -0.15", "18 0.47", "19 -0.15", "2 -0.36", "22 0.08", "23 -0.07", "3 -0.53", "35 0.15", "4 -0.57", "42 0.15", "43 0.15", "44 0.45", "45 0.45", "5 -0.53", "6 0.28" } }, { 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 { 36, 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 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "3 12 20 21 hydrophobe", "6 13 14 16 17 19 22 rings", "6 2 12 14 15 16 18 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 14 } } }