PC-Compounds ::= { { id { id cid 8433 }, 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 { o, o, 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, 2, 3, 3, 3, 3, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17 }, aid2 { 4, 5, 4, 5, 18, 19, 6, 7, 8, 10, 9, 11, 12, 20, 13, 21, 14, 22, 15, 23, 16, 24, 17, 25, 16, 26, 17, 27, 28, 29 }, order { double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, 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 { { 13407, 10, -4 }, { -1183, 10, -3 }, { 22, 10, -4 }, { 13015, 10, -4 }, { -12652, 10, -4 }, { 25774, 10, -4 }, { -25474, 10, -4 }, { 26712, 10, -4 }, { -26244, 10, -4 }, { 36141, 10, -4 }, { -37007, 10, -4 }, { 38649, 10, -4 }, { -38544, 10, -4 }, { 4808, 10, -3 }, { -49306, 10, -4 }, { 49334, 10, -4 }, { -50076, 10, -4 }, { 1148, 10, -4 }, { -147, 10, -3 }, { 18616, 10, -4 }, { -17551, 10, -4 }, { 35282, 10, -4 }, { -36679, 10, -4 }, { 39642, 10, -4 }, { -3915, 10, -3 }, { 56397, 10, -4 }, { -58287, 10, -4 }, { 58632, 10, -4 }, { -59652, 10, -4 } }, y { { -2032, 10, -3 }, { -20678, 10, -4 }, { -671, 10, -4 }, { -8513, 10, -4 }, { -8543, 10, -4 }, { -1484, 10, -4 }, { -1711, 10, -4 }, { 12004, 10, -4 }, { 11934, 10, -4 }, { -8745, 10, -4 }, { -8802, 10, -4 }, { 18577, 10, -4 }, { 18487, 10, -4 }, { -2172, 10, -4 }, { -2249, 10, -4 }, { 1149, 10, -3 }, { 11397, 10, -4 }, { 7084, 10, -4 }, { 3842, 10, -4 }, { 17711, 10, -4 }, { 17867, 10, -4 }, { -19369, 10, -4 }, { -19438, 10, -4 }, { 29206, 10, -4 }, { 29112, 10, -4 }, { -7687, 10, -4 }, { -7767, 10, -4 }, { 16607, 10, -4 }, { 16499, 10, -4 } }, z { { 8035, 10, -4 }, { -2531, 10, -4 }, { 3917, 10, -4 }, { 4663, 10, -4 }, { 206, 10, -4 }, { 1483, 10, -4 }, { -385, 10, -4 }, { 4083, 10, -4 }, { 2407, 10, -4 }, { -3934, 10, -4 }, { -3748, 10, -4 }, { 1109, 10, -4 }, { 1835, 10, -4 }, { -6905, 10, -4 }, { -4322, 10, -4 }, { -4382, 10, -4 }, { -1531, 10, -4 }, { -3747, 10, -4 }, { 1379, 10, -3 }, { 8515, 10, -4 }, { 5057, 10, -4 }, { -5996, 10, -4 }, { -5963, 10, -4 }, { 3108, 10, -4 }, { 4005, 10, -4 }, { -11192, 10, -4 }, { -6941, 10, -4 }, { -6689, 10, -4 }, { -1977, 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 "000020F100000001" }, { 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 { 483869, 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 { 25377, 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 { "10465860 250 12323961288221539535", "10498660 4 18336259063930674901", "12107183 9 17618503186182011073", "12596602 18 13695875826304173676", "12670546 177 17917710223057870911", "12730499 353 18334867112095333778", "12916748 109 18410298024991889435", "13081056 2 18411419513946453829", "14123255 52 18408884040101173402", "1420 369 9727633912176636564", "14251764 18 18186514420066227384", "14252887 29 8358266960016349432", "14528608 73 18410288121024210277", "15183329 4 18342185419294031102", "15196674 1 18411418410134635961", "15239154 128 18409448072528797525", "17834072 32 18194119621331054133", "17834072 33 18343299279742813751", "17834072 8 18343310249685321844", "17959699 21 18411700997703100688", "18186145 218 18333725823641902924", "193927 3 11455883711139550053", "19862831 5 18131635581987627234", "200 152 15195571190629594323", "20300324 65 18202562895668912205", "20645477 56 18410293648356956680", "20645477 70 17704082763677177566", "212847 35 18260547818987200416", "21652331 79 18335137575002627061", "221357 26 18202282502459944993", "22289505 5 18343301436201868900", "22646028 28 10159695798124971465", "22854114 59 17676486146499784437", "23402539 116 18273491273483897613", "23402655 69 18341897420087878836", "23557571 272 18269844275256625295", "23559900 14 18131067160625854336", "245318 6 16954239120541371572", "2916195 48 18269829969063434360", "3004659 81 18340209592704410862", "34797466 226 17561090253644550932", "351380 180 18342457049546498012", "351380 3 11312060941421980716", "3545911 37 18334297561161689323", "4028521 119 18409164415655894549", "4214541 1 18413671313765329421", "474 4 17894633694478570300", "495365 180 17489016159090877376", "4990 188 18131355193716848182", "5104073 3 18335420162085380107", "5281201 14 18202008702863670412", "5374978 207 10809341148448721254", "542803 24 17676489440750327869", "59755656 520 17458061590638044930", "633830 44 18334573577314406630", "76465 3 11815632835085609596", "77779 3 18413108359527366903" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 33811, 10, -2 }, { 1193, 10, -2 }, { 191, 10, -2 }, { 75, 10, -2 }, { 8, 10, -1 }, { 5, 10, -2 }, { 0, 10, 0 }, { 435, 10, -2 }, { 24, 10, -1 }, { -2, 10, -2 }, { -15, 10, -2 }, { -2, 10, -1 }, { -6, 10, -2 }, { -22, 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 { 727403, 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 { 1849, 10, -1 } } } } }, 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, 48, 6, 12, 56, 9, 20, 7, 61, 40, 14, 60, 47, 18, 63, 46, 41, 15, 49, 3, 39, 27, 65, 5, 22, 31, 62, 34, 64, 50, 24, 52, 33, 35, 44, 17, 23, 66, 26, 32, 30, 21, 43, 13, 10, 37, 36, 53, 45, 42, 57, 4, 28, 59, 67, 29, 25, 8, 16, 2, 11, 19, 51, 58, 54, 38, 55 } } } } }, 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 { "27", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.12", "4 0.42", "5 0.42", "6 0.09", "7 0.09", "8 -0.15", "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 { 4, 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 3 anion", "6 6 8 10 12 14 16 rings", "6 7 9 11 13 15 17 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 } } }