PC-Compounds ::= { { id { id cid 71337268 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17 }, aid2 { 6, 12, 7, 13, 15, 32, 16, 33, 14, 7, 9, 10, 9, 11, 14, 18, 11, 19, 20, 15, 21, 22, 16, 23, 24, 17, 25, 26, 27, 28, 29, 30, 31 }, order { single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, 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 }, conformers { { x { { 8669, 10, -4 }, { 1596, 10, -3 }, { 26617, 10, -4 }, { 42531, 10, -4 }, { -40533, 10, -4 }, { -663, 10, -4 }, { 2996, 10, -4 }, { -23621, 10, -4 }, { -13972, 10, -4 }, { -6653, 10, -4 }, { -19962, 10, -4 }, { 10453, 10, -4 }, { 22338, 10, -4 }, { -37496, 10, -4 }, { 24887, 10, -4 }, { 37215, 10, -4 }, { -48764, 10, -4 }, { -16808, 10, -4 }, { -3963, 10, -4 }, { -27248, 10, -4 }, { 3757, 10, -4 }, { 7965, 10, -4 }, { 18272, 10, -4 }, { 2059, 10, -3 }, { 3166, 10, -3 }, { 27552, 10, -4 }, { 42384, 10, -4 }, { 39057, 10, -4 }, { -51177, 10, -4 }, { -45952, 10, -4 }, { -57583, 10, -4 }, { 35938, 10, -4 }, { 52043, 10, -4 } }, y { { -12188, 10, -4 }, { 14154, 10, -4 }, { -39578, 10, -4 }, { 22984, 10, -4 }, { -13452, 10, -4 }, { -3036, 10, -4 }, { 10182, 10, -4 }, { 2298, 10, -4 }, { -6977, 10, -4 }, { 19458, 10, -4 }, { 15515, 10, -4 }, { -2355, 10, -3 }, { 19395, 10, -4 }, { -181, 10, -3 }, { -28123, 10, -4 }, { 16571, 10, -4 }, { 8159, 10, -4 }, { -17261, 10, -4 }, { 29801, 10, -4 }, { 22921, 10, -4 }, { -31589, 10, -4 }, { -21237, 10, -4 }, { 14841, 10, -4 }, { 30209, 10, -4 }, { -20203, 10, -4 }, { -30677, 10, -4 }, { 20375, 10, -4 }, { 5828, 10, -4 }, { 13356, 10, -4 }, { 15337, 10, -4 }, { 2754, 10, -4 }, { -42243, 10, -4 }, { 20979, 10, -4 } }, z { { 9005, 10, -4 }, { 3933, 10, -4 }, { -6842, 10, -4 }, { 4646, 10, -4 }, { -4877, 10, -4 }, { 5166, 10, -4 }, { 2624, 10, -4 }, { -149, 10, -4 }, { 378, 10, -3 }, { -1304, 10, -4 }, { -2692, 10, -4 }, { 568, 10, -4 }, { -77, 10, -2 }, { -1591, 10, -4 }, { 1413, 10, -4 }, { -6884, 10, -4 }, { 905, 10, -4 }, { 5893, 10, -4 }, { -3265, 10, -4 }, { -5871, 10, -4 }, { 3848, 10, -4 }, { -9875, 10, -4 }, { -16813, 10, -4 }, { -7965, 10, -4 }, { -1949, 10, -4 }, { 11722, 10, -4 }, { -15741, 10, -4 }, { -5893, 10, -4 }, { -8399, 10, -4 }, { 8657, 10, -4 }, { 4474, 10, -4 }, { -6088, 10, -4 }, { 4889, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0440853400000004" }, { 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 { 558206, 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 { 40607, 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 { "10756046 5 18263925428070622037", "10989021 7 18265616472453198795", "12553582 1 18048026373176862067", "12592029 89 18409169939178801960", "12839892 36 18267003115809397450", "13380535 76 18187927343013701737", "15502722 9 18408887334367430655", "15536298 74 18411419479581369217", "167882 2 18334864926700336638", "16945 1 18338226189375567169", "19591789 44 17905612451247135235", "20028762 73 17623577853404908319", "20600515 1 17399483768580226176", "20645476 183 16735527544714270564", "20645477 70 18335411345287829271", "20871999 31 17757835528873901679", "21501502 16 18340489950520132521", "21524375 3 18042680791943651696", "221490 88 18335710403423092259", "22182313 1 17750224825535371301", "22213442 358 18122622751841272594", "23114952 82 18043231492919175861", "23366157 5 18041564628917274290", "23402539 116 18268424805587196852", "23419403 2 17896864470617285422", "23557571 272 17767968632383667774", "23559900 14 18267295426809357922", "23566358 2 18262795142759382380", "2748010 2 17976517443539888257", "3071541 250 18266182729552446059", "3071541 37 18334861623084521852", "352729 6 17972613344006187376", "366044 4 18263361563220568752", "43471831 8 18408884070445324480", "59755656 215 18335985289882878884", "6138700 20 18336551530524897774", "7364860 26 18411136892371464376", "81228 2 17258766028246849258", "81539 233 18260263079244449268" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 32051, 10, -2 }, { 752, 10, -2 }, { 362, 10, -2 }, { 78, 10, -2 }, { 39, 10, -1 }, { 303, 10, -2 }, { -1, 10, -2 }, { -136, 10, -2 }, { -91, 10, -2 }, { -537, 10, -2 }, { -57, 10, -2 }, { -24, 10, -2 }, { 1, 10, -2 }, { 5, 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 { 650156, 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 { 187, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 4, 55, 56, 66, 58, 37, 71, 8, 36, 65, 46, 12, 41, 20, 7, 35, 10, 64, 60, 50, 47, 32, 45, 57, 69, 42, 68, 21, 51, 44, 14, 43, 28, 54, 40, 61, 70, 53, 30, 23, 19, 52, 18, 33, 67, 22, 63, 59, 31, 5, 38, 16, 29, 34, 15, 49, 24, 27, 13, 62, 6, 9, 26, 25, 1, 11, 39, 17, 48, 3, 2 } } } } }, 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 { "22", "1 -0.36", "10 -0.15", "11 -0.15", "12 0.28", "13 0.28", "14 0.42", "15 0.28", "16 0.28", "17 0.06", "18 0.15", "19 0.15", "2 -0.36", "20 0.15", "3 -0.68", "32 0.4", "33 0.4", "4 -0.68", "5 -0.57", "6 0.08", "7 0.08", "8 0.09", "9 -0.15" } }, { 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 { 7, 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 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 17, 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 } } }