PC-Compounds ::= { { id { id cid 54698972 }, 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 }, element { cl, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 11, 12, 16, 35, 6, 8, 12, 6, 7, 9, 10, 11, 8, 13, 14, 25, 26, 27, 28, 29, 30, 16, 15, 17, 31, 18, 32, 16, 19, 18, 33, 34, 20, 21, 22, 36, 23, 37, 24, 38, 24, 39, 40 }, order { single, double, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, 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, 38, 39, 40 }, conformers { { x { { -4557, 10, -4 }, { 7257, 10, -4 }, { 22078, 10, -4 }, { -8614, 10, -4 }, { -26872, 10, -4 }, { -11537, 10, -4 }, { -31519, 10, -4 }, { -20488, 10, -4 }, { -31936, 10, -4 }, { -32, 10, -1 }, { -1603, 10, -4 }, { 4298, 10, -4 }, { -44476, 10, -4 }, { -22195, 10, -4 }, { 15332, 10, -4 }, { 122, 10, -2 }, { -46283, 10, -4 }, { -35227, 10, -4 }, { 29386, 10, -4 }, { 36117, 10, -4 }, { 35959, 10, -4 }, { 49423, 10, -4 }, { 49262, 10, -4 }, { 55995, 10, -4 }, { -28129, 10, -4 }, { -42884, 10, -4 }, { -28933, 10, -4 }, { -4295, 10, -3 }, { -28229, 10, -4 }, { -2901, 10, -3 }, { -53065, 10, -4 }, { -13888, 10, -4 }, { -5633, 10, -3 }, { -36821, 10, -4 }, { 17778, 10, -4 }, { 31126, 10, -4 }, { 30843, 10, -4 }, { 54665, 10, -4 }, { 54381, 10, -4 }, { 66353, 10, -4 } }, y { { 36952, 10, -4 }, { -19959, 10, -4 }, { 25048, 10, -4 }, { -2823, 10, -4 }, { 12663, 10, -4 }, { 10858, 10, -4 }, { -1841, 10, -4 }, { -10469, 10, -4 }, { 1964, 10, -3 }, { 1968, 10, -3 }, { 19916, 10, -4 }, { -8022, 10, -4 }, { -6832, 10, -4 }, { -24229, 10, -4 }, { 2246, 10, -4 }, { 15345, 10, -4 }, { -20664, 10, -4 }, { -29286, 10, -4 }, { -2181, 10, -4 }, { -421, 10, -3 }, { -4342, 10, -4 }, { -8399, 10, -4 }, { -8532, 10, -4 }, { -1056, 10, -3 }, { 1477, 10, -3 }, { 19447, 10, -4 }, { 30152, 10, -4 }, { 19479, 10, -4 }, { 14846, 10, -4 }, { 30198, 10, -4 }, { -206, 10, -4 }, { -31175, 10, -4 }, { -24802, 10, -4 }, { -40038, 10, -4 }, { 3377, 10, -3 }, { -2573, 10, -4 }, { -2809, 10, -4 }, { -9981, 10, -4 }, { -10216, 10, -4 }, { -13822, 10, -4 } }, z { { 21, 10, -4 }, { 17, 10, -3 }, { -8, 10, -3 }, { 32, 10, -4 }, { -28, 10, -4 }, { 11, 10, -4 }, { -2, 10, -3 }, { 14, 10, -4 }, { -12734, 10, -4 }, { 12629, 10, -4 }, { 29, 10, -4 }, { 89, 10, -4 }, { -45, 10, -4 }, { 22, 10, -4 }, { 96, 10, -4 }, { 45, 10, -4 }, { -33, 10, -4 }, { 0, 10, 0 }, { 28, 10, -4 }, { 12075, 10, -4 }, { -12083, 10, -4 }, { 12011, 10, -4 }, { -12148, 10, -4 }, { -1, 10, -2 }, { -21796, 10, -4 }, { -13307, 10, -4 }, { -13114, 10, -4 }, { 13154, 10, -4 }, { 21725, 10, -4 }, { 12986, 10, -4 }, { -72, 10, -4 }, { 45, 10, -4 }, { -51, 10, -4 }, { 6, 10, -4 }, { -138, 10, -4 }, { 21595, 10, -4 }, { -21555, 10, -4 }, { 21391, 10, -4 }, { -21578, 10, -4 }, { -151, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342A3DC00000001" }, { 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 { 85267, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35686, 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 { "10062212 137 18259705575314976930", "10319926 262 18197756849172321706", "10411042 1 18338517551002989735", "10493431 412 18126858092844891457", "10616163 171 18411139104296024238", "10967382 1 17906171012070826145", "1100329 8 18412550890438168409", "11046707 91 18408040710366349483", "11578080 2 13541369089446328625", "12236239 1 17749109942657186874", "12403259 226 18264483061086411965", "12403814 3 17386009403816015573", "12553582 1 18408887312844900641", "12633257 1 18341344352716990659", "12788726 201 18260829246349934864", "13140716 1 18412543223430824144", "13675066 3 17847057792227544490", "13782708 43 17560804291255405846", "138480 1 15384154632037884449", "13862211 1 18410570708176469423", "14178342 30 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18340196505052972861", "3004659 81 18187085079032608726", "312423 11 18262811781430888676", "335352 9 18410573994580078231", "350125 39 18410015450931020201", "4214541 1 18410856555360692002", "4409770 3 17898555489204405645", "484989 97 18335411414508160983", "5104073 3 18341896328522751105", "559249 180 18115298969476703122", "59755656 215 18339642244219331263", "7237137 82 18186522094376519116", "8863177 126 17680160860943491635", "9709674 26 18120093050785375027" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47906, 10, -2 }, { 1027, 10, -2 }, { 332, 10, -2 }, { 1, 10, 0 }, { 868, 10, -2 }, { 147, 10, -2 }, { -1, 10, -2 }, { -588, 10, -2 }, { -2, 10, -2 }, { -328, 10, -2 }, { 0, 10, 0 }, { 63, 10, -2 }, { 12, 10, -2 }, { 1, 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 { 1064727, 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 { 2587, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1 } } } } }, 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 -0.14", "11 0.14", "12 0.62", "13 -0.15", "14 -0.15", "15 -0.01", "16 0.08", "17 -0.15", "18 -0.15", "19 0.03", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.53", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.45", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.29", "40 0.15", "5 0.28", "6 -0.03", "7 -0.14", "8 0.12" } }, { 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 { 12, 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 { "7", "1 2 acceptor", "1 3 donor", "3 5 9 10 hydrophobe", "5 4 5 6 7 8 rings", "6 19 20 21 22 23 24 rings", "6 4 6 11 12 15 16 rings", "6 7 8 13 14 17 18 rings" } } }, count { heavy-atom 24, 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 3 } } }