PC-Compounds ::= { { id { id cid 16024962 }, 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 }, element { s, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 15, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 16, 17, 11, 18, 12, 18, 14, 7, 14, 16, 10, 16, 17, 17, 19, 30, 10, 13, 14, 15, 12, 13, 15, 26, 27, 28, 29, 20, 22, 21, 31, 23, 25, 24, 32, 24, 33, 34, 35, 36, 37 }, order { single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, 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 }, conformers { { x { { -8336, 10, -4 }, { 5674, 10, -3 }, { 63366, 10, -4 }, { 5042, 10, -4 }, { 477, 10, -4 }, { 17483, 10, -4 }, { -13076, 10, -4 }, { -32401, 10, -4 }, { 23205, 10, -4 }, { 26973, 10, -4 }, { 46054, 10, -4 }, { 49836, 10, -4 }, { 32793, 10, -4 }, { 8749, 10, -4 }, { 40577, 10, -4 }, { 5088, 10, -4 }, { -18995, 10, -4 }, { 67673, 10, -4 }, { -42941, 10, -4 }, { -41441, 10, -4 }, { -51937, 10, -4 }, { -5508, 10, -3 }, { -64005, 10, -4 }, { -65577, 10, -4 }, { -50268, 10, -4 }, { 30056, 10, -4 }, { 43782, 10, -4 }, { 73733, 10, -4 }, { 73892, 10, -4 }, { -35305, 10, -4 }, { -32312, 10, -4 }, { -56446, 10, -4 }, { -72259, 10, -4 }, { -7497, 10, -3 }, { -44604, 10, -4 }, { -44959, 10, -4 }, { -59939, 10, -4 } }, y { { 27328, 10, -4 }, { -18827, 10, -4 }, { 4161, 10, -4 }, { -1906, 10, -3 }, { 3567, 10, -4 }, { 19945, 10, -4 }, { 1925, 10, -4 }, { 15865, 10, -4 }, { -4041, 10, -4 }, { 9551, 10, -4 }, { -10443, 10, -4 }, { 2681, 10, -4 }, { -14186, 10, -4 }, { -7469, 10, -4 }, { 12864, 10, -4 }, { 16432, 10, -4 }, { 1341, 10, -3 }, { -9505, 10, -4 }, { 6717, 10, -4 }, { -6449, 10, -4 }, { -15554, 10, -4 }, { 10654, 10, -4 }, { -11554, 10, -4 }, { 155, 10, -3 }, { -29561, 10, -4 }, { -24598, 10, -4 }, { 23156, 10, -4 }, { -12325, 10, -4 }, { -10186, 10, -4 }, { 25603, 10, -4 }, { -9775, 10, -4 }, { 20832, 10, -4 }, { -18547, 10, -4 }, { 4663, 10, -4 }, { -35412, 10, -4 }, { -29759, 10, -4 }, { -34451, 10, -4 } }, z { { 2721, 10, -4 }, { -2174, 10, -4 }, { 665, 10, -4 }, { -2729, 10, -4 }, { -44, 10, -4 }, { 2109, 10, -4 }, { -393, 10, -4 }, { 106, 10, -3 }, { -722, 10, -4 }, { 956, 10, -4 }, { -1267, 10, -4 }, { 355, 10, -4 }, { -185, 10, -3 }, { -1287, 10, -4 }, { 1492, 10, -4 }, { 1555, 10, -4 }, { 923, 10, -4 }, { -95, 10, -3 }, { -16, 10, -3 }, { 4343, 10, -4 }, { 3115, 10, -4 }, { -591, 10, -3 }, { -2625, 10, -4 }, { -7137, 10, -4 }, { 7951, 10, -4 }, { -3136, 10, -4 }, { 2763, 10, -4 }, { 7737, 10, -4 }, { -9949, 10, -4 }, { 871, 10, -4 }, { 9192, 10, -4 }, { -9484, 10, -4 }, { -3658, 10, -4 }, { -11613, 10, -4 }, { 636, 10, -4 }, { 17529, 10, -4 }, { 9537, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00F4858200000001" }, { 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 { 681313, 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 { 51032, 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 { "10 15 18340757231262894272", "10835480 77 18410565219809872797", "11089746 13 13984665866611177350", "11315181 36 17989487425200075785", "11488393 25 17273149993954819374", "11524674 6 16917347043880342687", "11578080 2 13407950083914170558", "11719270 70 18342452617172299862", "11963148 33 18411412908593701918", "12166972 35 18040157322795968004", "12236239 1 17775003462006279760", "12516196 113 18272930527139057201", "13288520 33 18411136931580304853", "13402501 40 18410012148085423275", "13862211 1 18412544293114570112", "14461889 52 18339635737744311202", "15183329 4 18113894953573807275", "15196674 1 18411138043370199025", "15352361 1 18411138052445358865", "15927050 60 17624129803988938036", "17627616 140 17822845391065406715", "17857418 61 18410855456123377387", "18222031 100 17822010904530821516", "18681886 176 18410568517721699000", "200 152 18130785655700566417", "20028762 73 18201999919555992598", "21033650 10 16950556641826084365", "21236236 1 18342459193157334329", "21267235 1 18341618109131191532", "21521721 280 17704069633787748880", "21623969 137 17989490710064164926", "21682296 61 18059303045523781246", "21709351 56 18186796998354018573", "221490 88 18264492961212843609", "22393880 68 18114452427686408699", "23402539 116 18334293162920116437", "23522609 53 18124909869161282616", "23559900 14 18337946896516699009", "3004659 81 18186517713256733936", "329604 57 18411704291800611317", "335352 9 18410008828724452853", "350125 39 18412544318995494524", "4073 2 18114466746669822763", "4325135 7 18410855455838489124", "439807 62 18261397810432766803", "465052 167 18273217504016132604", "474229 33 18341895181803529006", "484989 97 18337399335082796762", "5104073 3 18272931583490035648", "5283173 99 18187640259480148133", "5385378 56 8574446356453882229", "54583773 228 18116443708043614092", "5718773 13 18265612088104479658", "59682541 35 18201427096389843856", "59755656 215 18409167684310987086", "7495541 125 17846776329924862904", "9709674 26 18117842325388493795", "999808 66 17895488007446843691" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48081, 10, -2 }, { 1782, 10, -2 }, { 254, 10, -2 }, { 69, 10, -2 }, { 129, 10, -2 }, { 14, 10, -2 }, { 1, 10, -2 }, { 799, 10, -2 }, { -141, 10, -2 }, { 144, 10, -2 }, { 37, 10, -2 }, { 43, 10, -2 }, { 5, 10, -2 }, { 97, 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 { 1075846, 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 { 259, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 20, 6, 5, 12, 3, 13, 16, 21, 2, 15, 9, 11, 22, 4, 7, 18, 10, 23, 8, 19, 17 } } } } }, 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 -0.28", "10 0.18", "11 0.08", "12 0.08", "13 -0.15", "14 0.54", "15 -0.15", "16 0.65", "17 0.64", "18 0.56", "19 0.1", "2 -0.36", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.14", "26 0.15", "27 0.15", "3 -0.36", "30 0.4", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.57", "5 -0.06", "6 -0.63", "7 -0.51", "8 -0.55", "9 0.09" } }, { 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 { 26, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 8 donor", "3 7 8 17 cation", "5 1 5 7 16 17 rings", "5 2 3 11 12 18 rings", "6 19 20 21 22 23 24 rings", "6 5 6 9 10 14 16 rings", "6 9 10 11 12 13 15 rings" } } }, count { heavy-atom 25, 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 } } }