PC-Compounds ::= { { id { id cid 67827139 }, 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, 61 }, element { s, o, 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, h, h }, charge { { aid 3, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 16, 17, 26, 6, 7, 8, 11, 12, 14, 15, 26, 27, 54, 9, 30, 31, 10, 32, 33, 12, 34, 35, 10, 36, 37, 38, 39, 40, 41, 42, 13, 43, 44, 45, 46, 16, 18, 17, 19, 20, 22, 21, 47, 23, 48, 24, 49, 24, 26, 25, 50, 25, 51, 52, 53, 28, 55, 56, 29, 57, 58, 59, 60, 61 }, order { 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, double, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 4, top 8, bottom 13, below 43, parity clockwise, type tetrahedral } }, 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, 61 }, conformers { { x { { 33582, 10, -4 }, { -30461, 10, -4 }, { -9357, 10, -4 }, { 16127, 10, -4 }, { -3295, 10, -3 }, { -18317, 10, -4 }, { -18338, 10, -4 }, { -4178, 10, -4 }, { -32426, 10, -4 }, { -30637, 10, -4 }, { 244, 10, -3 }, { 801, 10, -3 }, { 3732, 10, -4 }, { 9306, 10, -4 }, { 30088, 10, -4 }, { 16176, 10, -4 }, { 39017, 10, -4 }, { -4503, 10, -4 }, { 35652, 10, -4 }, { 9375, 10, -4 }, { -11203, 10, -4 }, { 52848, 10, -4 }, { 49402, 10, -4 }, { -4262, 10, -4 }, { 58012, 10, -4 }, { -25437, 10, -4 }, { -47129, 10, -4 }, { -50099, 10, -4 }, { -44467, 10, -4 }, { -15587, 10, -4 }, { -17405, 10, -4 }, { -21039, 10, -4 }, { -12924, 10, -4 }, { -1384, 10, -4 }, { -13273, 10, -4 }, { -36335, 10, -4 }, { -39272, 10, -4 }, { -28797, 10, -4 }, { -39363, 10, -4 }, { 6615, 10, -4 }, { 9688, 10, -4 }, { -1429, 10, -4 }, { 14664, 10, -4 }, { -5561, 10, -4 }, { 11238, 10, -4 }, { 2466, 10, -4 }, { -9699, 10, -4 }, { 29571, 10, -4 }, { 14653, 10, -4 }, { 59762, 10, -4 }, { 53327, 10, -4 }, { -9248, 10, -4 }, { 68702, 10, -4 }, { -28626, 10, -4 }, { -51737, 10, -4 }, { -51317, 10, -4 }, { -60952, 10, -4 }, { -45937, 10, -4 }, { -47098, 10, -4 }, { -48577, 10, -4 }, { -33555, 10, -4 } }, y { { -20642, 10, -4 }, { -36431, 10, -4 }, { 27496, 10, -4 }, { 1484, 10, -4 }, { -13438, 10, -4 }, { 31679, 10, -4 }, { 2823, 10, -3 }, { 1333, 10, -3 }, { 31237, 10, -4 }, { 35843, 10, -4 }, { 37005, 10, -4 }, { 13525, 10, -4 }, { 14005, 10, -4 }, { -10426, 10, -4 }, { 2524, 10, -4 }, { -21269, 10, -4 }, { -7035, 10, -4 }, { -12139, 10, -4 }, { 12884, 10, -4 }, { -33086, 10, -4 }, { -23924, 10, -4 }, { -5996, 10, -4 }, { 13843, 10, -4 }, { -34395, 10, -4 }, { 4411, 10, -4 }, { -25242, 10, -4 }, { -13077, 10, -4 }, { -11624, 10, -4 }, { 1229, 10, -4 }, { 41877, 10, -4 }, { 24955, 10, -4 }, { 18005, 10, -4 }, { 33045, 10, -4 }, { 9942, 10, -4 }, { 8468, 10, -4 }, { 20999, 10, -4 }, { 37636, 10, -4 }, { 46646, 10, -4 }, { 33666, 10, -4 }, { 39383, 10, -4 }, { 32896, 10, -4 }, { 46413, 10, -4 }, { 21814, 10, -4 }, { 8726, 10, -4 }, { 9672, 10, -4 }, { 24395, 10, -4 }, { -6, 10, -1 }, { 20564, 10, -4 }, { -41416, 10, -4 }, { -1331, 10, -3 }, { 21965, 10, -4 }, { -43639, 10, -4 }, { 5118, 10, -4 }, { -4578, 10, -4 }, { -22254, 10, -4 }, { -4637, 10, -4 }, { -11793, 10, -4 }, { -20159, 10, -4 }, { 1966, 10, -4 }, { 9994, 10, -4 }, { 158, 10, -3 } }, z { { -11885, 10, -4 }, { 1436, 10, -4 }, { -7708, 10, -4 }, { 1241, 10, -4 }, { -256, 10, -4 }, { 4131, 10, -4 }, { -20228, 10, -4 }, { -5743, 10, -4 }, { -1393, 10, -4 }, { -15691, 10, -4 }, { -9027, 10, -4 }, { 3432, 10, -4 }, { 18063, 10, -4 }, { -2318, 10, -4 }, { 3489, 10, -4 }, { -8128, 10, -4 }, { -1746, 10, -4 }, { 88, 10, -4 }, { 11305, 10, -4 }, { -11572, 10, -4 }, { -3309, 10, -4 }, { 574, 10, -4 }, { 13619, 10, -4 }, { -9176, 10, -4 }, { 822, 10, -3 }, { -622, 10, -4 }, { 2517, 10, -4 }, { 17395, 10, -4 }, { 23289, 10, -4 }, { 7061, 10, -4 }, { 12613, 10, -4 }, { -23112, 10, -4 }, { -28427, 10, -4 }, { -15811, 10, -4 }, { -2544, 10, -4 }, { -1155, 10, -4 }, { 4246, 10, -4 }, { -16051, 10, -4 }, { -21914, 10, -4 }, { 803, 10, -4 }, { -16126, 10, -4 }, { -13121, 10, -4 }, { 135, 10, -3 }, { 20313, 10, -4 }, { 24771, 10, -4 }, { 21301, 10, -4 }, { 7316, 10, -4 }, { 15991, 10, -4 }, { -16176, 10, -4 }, { -3564, 10, -4 }, { 1967, 10, -3 }, { -11961, 10, -4 }, { 9975, 10, -4 }, { -2546, 10, -4 }, { -1292, 10, -4 }, { -3068, 10, -4 }, { 18909, 10, -4 }, { 22877, 10, -4 }, { 3389, 10, -3 }, { 18185, 10, -4 }, { 22526, 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 "040AF5C300000001" }, { 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 { 1273901, 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 { 45701, 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 { "10006869 2 18264755585304214119", "10688039 33 18260830435908377135", "11014199 57 18121787398409707579", "11513181 2 17203062823711855671", "11595378 159 18113894940340849898", "11828532 37 16881344773091459547", "12156800 1 18191895390516316901", "12293681 4 18041566956584314707", "12422481 6 18339092535417559417", "12788726 201 18113908194900016652", "13034934 17 18338518538702997777", "13140716 1 18050283962004516786", "13402501 40 18411412896008271957", "13561361 72 18409729547637221072", "144659 39 18044925779954750968", "14790565 3 18055924444255539096", "14840074 17 18264220277506900984", "15276724 80 18263641926302065676", "15775530 1 18054794987799693206", "15840311 113 17487366797323996459", "1601671 61 18270125750301816602", "17980427 26 15840971339681416498", "20600515 1 18128830822098218606", "20739085 24 18047478008351648249", "21033648 29 17630886212562907154", "22182313 1 18340489958946322678", "25223398 141 18117573846408003166", "3052486 1 18187089403552732454", "350125 39 18343310262697012282", "4409770 3 18263906830677276295", "460360 51 18191020102062257098", "469060 322 18187942663542017145", "5047190 48 18197217164360494108", "513202 73 18187646856169964162" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57984, 10, -2 }, { 987, 10, -2 }, { 526, 10, -2 }, { 163, 10, -2 }, { 474, 10, -2 }, { 63, 10, -2 }, { 33, 10, -2 }, { -13, 10, -2 }, { 453, 10, -2 }, { -476, 10, -2 }, { -242, 10, -2 }, { -111, 10, -2 }, { 72, 10, -2 }, { 284, 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 { 1219877, 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, 24, 13, 22, 18, 16, 27, 7, 19, 11, 20, 17, 28, 12, 21, 23, 14, 15, 9, 26, 6, 25, 10, 2, 5, 4, 8, 3 } } } } }, 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 { "32", "1 -0.2", "11 0.5", "12 0.37", "14 0.1", "15 0.1", "16 0.1", "17 0.1", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.09", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.54", "27 0.3", "3 -1.01", "4 -0.57", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.37", "6 0.5", "7 0.5", "8 0.5" } }, { 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 { 84, 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 2 acceptor", "1 29 hydrophobe", "1 3 cation", "1 4 cation", "1 5 donor", "5 3 6 7 9 10 rings", "6 1 4 14 15 16 17 rings", "6 14 16 18 20 21 24 rings", "6 15 17 19 22 23 25 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }