PC-Compounds ::= { { id { id cid 58898126 }, 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 }, element { s, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 5, 7, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 14, 14, 14 }, aid2 { 6, 8, 13, 14, 13, 6, 12, 6, 9, 10, 15, 8, 11, 16, 17, 12, 18, 19, 20, 21, 22, 23, 13, 24, 25, 26, 27, 28, 29 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 13225, 10, -4 }, { -43065, 10, -4 }, { -39701, 10, -4 }, { 22961, 10, -4 }, { 39418, 10, -4 }, { 25979, 10, -4 }, { -11799, 10, -4 }, { 2672, 10, -4 }, { 44189, 10, -4 }, { 50132, 10, -4 }, { -20964, 10, -4 }, { 9595, 10, -4 }, { -35492, 10, -4 }, { -57151, 10, -4 }, { 39175, 10, -4 }, { -14568, 10, -4 }, { -13244, 10, -4 }, { 45216, 10, -4 }, { 3701, 10, -3 }, { 53885, 10, -4 }, { 51438, 10, -4 }, { 59799, 10, -4 }, { 47231, 10, -4 }, { -19936, 10, -4 }, { -1823, 10, -3 }, { 5347, 10, -4 }, { -62002, 10, -4 }, { -61082, 10, -4 }, { -59245, 10, -4 } }, y { { 264, 10, -3 }, { -10481, 10, -4 }, { 11581, 10, -4 }, { 1318, 10, -4 }, { -3452, 10, -4 }, { 33, 10, -4 }, { 9204, 10, -4 }, { 5787, 10, -4 }, { -17393, 10, -4 }, { 7085, 10, -4 }, { -2719, 10, -4 }, { 4614, 10, -4 }, { 648, 10, -4 }, { -8866, 10, -4 }, { -3868, 10, -4 }, { 17575, 10, -4 }, { 12785, 10, -4 }, { -17782, 10, -4 }, { -25121, 10, -4 }, { -19876, 10, -4 }, { 7849, 10, -4 }, { 4484, 10, -4 }, { 16972, 10, -4 }, { -5948, 10, -4 }, { -11085, 10, -4 }, { 6071, 10, -4 }, { -1842, 10, -3 }, { -1297, 10, -4 }, { -6141, 10, -4 } }, z { { 11924, 10, -4 }, { -1365, 10, -4 }, { 4476, 10, -4 }, { -11986, 10, -4 }, { 5848, 10, -4 }, { 742, 10, -4 }, { 1206, 10, -4 }, { -1223, 10, -4 }, { 1193, 10, -4 }, { 2251, 10, -4 }, { -1518, 10, -4 }, { -13094, 10, -4 }, { 956, 10, -4 }, { 589, 10, -4 }, { 16827, 10, -4 }, { -5336, 10, -4 }, { 11479, 10, -4 }, { -9709, 10, -4 }, { 4154, 10, -4 }, { 5636, 10, -4 }, { -8601, 10, -4 }, { 6689, 10, -4 }, { 5974, 10, -4 }, { -11944, 10, -4 }, { 5022, 10, -4 }, { -22937, 10, -4 }, { -1578, 10, -4 }, { -6265, 10, -4 }, { 10978, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0382B6CE00000001" }, { 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 { 124062, 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 { 20297, 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 { "100836 57 8646775512593986343", "10354089 29 13830135009428396659", "11401426 45 15864068793203901128", "11471102 20 15791733018270832164", "12236239 1 18113336410177645089", "12251169 10 16343701058196625477", "13167823 11 18411416189678767994", "13690532 89 18040715861627629907", "14123238 8 18410856576846090980", "14252887 29 16415207758138203198", "14911166 2 15502377820343923640", "14943859 89 8934993780926961532", "15848700 24 16805604746648714038", "17834072 33 18336827588608883820", "17834076 25 14117802426978593763", "18186145 218 15574720209373862037", "200 152 17167857574013330605", "20279233 1 17489874830153268885", "20645477 70 17167865278820734082", "20767249 13 17168139044462887472", "21119208 17 16370723742656081123", "21256008 61 17313100860792463780", "212847 35 11095881584209060810", "22485316 2 18412260623145781682", "22854114 59 15123506995421987872", "23402539 116 18114457894742212517", "23402655 69 14056714643339709091", "23532345 12 18187369796293071877", "26918003 58 16702023097733494011", "29717793 49 18040151816805727591", "3060560 45 15863787309610908466", "32948 21 12757142476600781350", "4047638 21 10735875084648091950", "42 15 18413108333715442990", "449060 50 15841552989410279997", "465052 167 17846782905973428142", "4990 188 14490473084066579073", "633830 44 11239987950200473112" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 27524, 10, -2 }, { 1176, 10, -2 }, { 118, 10, -2 }, { 99, 10, -2 }, { 796, 10, -2 }, { 32, 10, -2 }, { -9, 10, -2 }, { 368, 10, -2 }, { 107, 10, -2 }, { -27, 10, -2 }, { 3, 10, -2 }, { -5, 10, -1 }, { -12, 10, -2 }, { -21, 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 { 533709, 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 { 1696, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 48, 66, 83, 87, 21, 74, 16, 82, 62, 22, 55, 59, 42, 18, 86, 52, 95, 56, 81, 68, 3, 90, 6, 85, 2, 71, 91, 50, 58, 73, 93, 65, 10, 84, 7, 77, 11, 45, 92, 41, 19, 54, 89, 40, 35, 32, 53, 49, 70, 67, 94, 44, 29, 17, 79, 75, 23, 26, 33, 39, 30, 63, 78, 38, 51, 28, 24, 25, 64, 37, 13, 69, 34, 61, 76, 72, 9, 57, 88, 14, 43, 5, 31, 36, 47, 46, 60, 80, 8, 27, 12, 15, 20, 4 } } } } }, 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 { "13", "1 -0.08", "11 0.06", "12 0.08", "13 0.66", "14 0.28", "2 -0.43", "26 0.15", "3 -0.57", "4 -0.57", "5 0.18", "6 0.2", "7 0.18", "8 -0.14" } }, { 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 { 5, 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 { "4", "1 3 acceptor", "1 4 acceptor", "3 5 9 10 hydrophobe", "5 1 4 6 8 12 rings" } } }, count { heavy-atom 14, 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 } } }