PC-Compounds ::= { { id { id cid 69756185 }, 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 }, element { o, o, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 20, 20, 20, 21, 21, 21 }, aid2 { 18, 20, 19, 21, 5, 32, 33, 13, 15, 6, 7, 11, 8, 22, 23, 9, 24, 25, 10, 26, 27, 10, 28, 29, 30, 31, 12, 13, 14, 34, 35, 15, 16, 17, 18, 36, 19, 37, 19, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { -42882, 10, -4 }, { -48475, 10, -4 }, { 31707, 10, -4 }, { -2011, 10, -4 }, { 29291, 10, -4 }, { 39164, 10, -4 }, { 32802, 10, -4 }, { 5392, 10, -3 }, { 47574, 10, -4 }, { 56742, 10, -4 }, { 14466, 10, -4 }, { 4317, 10, -4 }, { 10797, 10, -4 }, { -9089, 10, -4 }, { -11838, 10, -4 }, { -19593, 10, -4 }, { -25158, 10, -4 }, { -32822, 10, -4 }, { -35605, 10, -4 }, { -39123, 10, -4 }, { -54184, 10, -4 }, { 37649, 10, -4 }, { 37251, 10, -4 }, { 30119, 10, -4 }, { 26815, 10, -4 }, { 60136, 10, -4 }, { 56812, 10, -4 }, { 5008, 10, -3 }, { 49329, 10, -4 }, { 55353, 10, -4 }, { 67204, 10, -4 }, { 26099, 10, -4 }, { 28963, 10, -4 }, { 6693, 10, -4 }, { 1791, 10, -3 }, { -16798, 10, -4 }, { -27525, 10, -4 }, { -48368, 10, -4 }, { -33367, 10, -4 }, { -33959, 10, -4 }, { -64471, 10, -4 }, { -48591, 10, -4 }, { -54342, 10, -4 } }, y { { 16743, 10, -4 }, { -10468, 10, -4 }, { 9147, 10, -4 }, { -20498, 10, -4 }, { 1312, 10, -4 }, { -10704, 10, -4 }, { 10098, 10, -4 }, { -6672, 10, -4 }, { 1404, 10, -3 }, { 1899, 10, -4 }, { -2879, 10, -4 }, { 6582, 10, -4 }, { -16176, 10, -4 }, { 2535, 10, -4 }, { -11294, 10, -4 }, { 11866, 10, -4 }, { -15308, 10, -4 }, { 7571, 10, -4 }, { -6034, 10, -4 }, { 305, 10, -2 }, { -12261, 10, -4 }, { -16748, 10, -4 }, { -17304, 10, -4 }, { 4654, 10, -4 }, { 19298, 10, -4 }, { -15694, 10, -4 }, { -1239, 10, -4 }, { 2091, 10, -3 }, { 1952, 10, -3 }, { -4122, 10, -4 }, { 5156, 10, -4 }, { 17648, 10, -4 }, { 3746, 10, -4 }, { 17191, 10, -4 }, { -24344, 10, -4 }, { 22352, 10, -4 }, { -25934, 10, -4 }, { 36367, 10, -4 }, { 33412, 10, -4 }, { 32962, 10, -4 }, { -15753, 10, -4 }, { -19788, 10, -4 }, { -2792, 10, -4 } }, z { { 1006, 10, -4 }, { 146, 10, -4 }, { 15255, 10, -4 }, { 1425, 10, -4 }, { 2979, 10, -4 }, { 3301, 10, -4 }, { -937, 10, -3 }, { 2573, 10, -4 }, { -10226, 10, -4 }, { -9691, 10, -4 }, { 2393, 10, -4 }, { 2294, 10, -4 }, { 195, 10, -3 }, { 176, 10, -3 }, { 1329, 10, -4 }, { 1643, 10, -4 }, { 793, 10, -4 }, { 1101, 10, -4 }, { 672, 10, -4 }, { 1469, 10, -4 }, { -12802, 10, -4 }, { 12346, 10, -4 }, { -5272, 10, -4 }, { -18534, 10, -4 }, { -9488, 10, -4 }, { 2216, 10, -4 }, { 11647, 10, -4 }, { -2053, 10, -4 }, { -19557, 10, -4 }, { -18755, 10, -4 }, { -9606, 10, -4 }, { 15258, 10, -4 }, { 2345, 10, -3 }, { 2645, 10, -4 }, { 2054, 10, -4 }, { 1994, 10, -4 }, { 463, 10, -4 }, { 1314, 10, -4 }, { -7384, 10, -4 }, { 1081, 10, -3 }, { -11557, 10, -4 }, { -18448, 10, -4 }, { -18291, 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 "0428651900000001" }, { 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 { 72603, 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 { 40632, 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 { "10366900 7 18410853300139647963", "10411042 1 17978231891954797923", "10498660 4 18410293588222665964", "10595046 47 18335422395800624126", "10670039 82 18334861610627252108", "10912923 1 17968093105838795920", "11315181 36 17967535705220432576", "12107183 9 17757263787011539178", "12236239 1 17894348895144294990", "12390115 104 18200607891038597465", "12403259 415 18131064943932242904", "12403260 363 18409725175081023357", "12670546 56 16805594859191003644", "12916748 109 18409174337083050354", "13540713 5 18194107531219343875", "13862211 1 18341325664808403066", "14251764 18 18260545624628196882", "14528608 73 18335421287656896340", "14790565 3 18335146375443318588", "15042514 8 18194967563876519683", "15183329 4 18113621171289777046", "15196674 1 18409730629858177442", "16752209 62 18412539929127286218", "17349148 13 18409164424171937207", "17844677 252 18272091616941886040", "17980427 23 18186811266272227941", "1813 80 13542198220082360856", "18681886 176 18341611530201201578", "200 152 14979964661689446642", "21033650 10 18126315011098828012", "21236236 1 18411982447305470921", "21267235 1 18410300228373818539", "21279426 13 18198347252013411886", "21709351 56 18335416837865224988", "221357 26 18201717383727107929", "23366157 5 17970912146015305483", "23402539 116 18341890770930040932", "23557571 272 18201726149676146989", "23559900 14 18268707393086615352", "25147074 1 18264759979166248659", "3004659 81 18337113372435045182", "34797466 226 17774733068715131980", "350125 39 18410578392500443257", "3545911 37 18341332189464859169", "4214541 1 18409731742144093176", "474 4 17168432683209123132", "4990 188 17989211434374174254", "5104073 3 18335420140737137704", "542803 24 18040719164599768880", "54446538 1 18334858337840735412", "559249 180 18338514136773112290", "633830 44 17821731611286396234", "9709674 26 18412269402149281071" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41047, 10, -2 }, { 1263, 10, -2 }, { 216, 10, -2 }, { 94, 10, -2 }, { 338, 10, -2 }, { 89, 10, -2 }, { -9, 10, -2 }, { 139, 10, -2 }, { -307, 10, -2 }, { -239, 10, -2 }, { 2, 10, -2 }, { 48, 10, -2 }, { 9, 10, -2 }, { -108, 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 { 881764, 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 { 2264, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 6, 19, 27, 13, 21, 30, 17, 16, 26, 11, 15, 4, 8, 31, 29, 25, 9, 28, 5, 23, 3, 20, 24, 14, 7, 18, 12, 22, 10, 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 { "21", "1 -0.36", "11 -0.14", "12 -0.15", "13 0.16", "15 0.31", "16 -0.15", "17 -0.15", "18 0.08", "19 0.08", "2 -0.36", "20 0.28", "21 0.28", "3 -0.99", "32 0.36", "33 0.36", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.62", "5 0.41" } }, { 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 { 42, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 acceptor", "6 14 15 16 17 18 19 rings", "6 4 11 12 13 14 15 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 21, 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 1 } } }