PC-Compounds ::= { { id { id cid 70678513 }, 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 }, element { br, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 12, 12, 13, 14, 14, 15, 15, 17, 17, 18, 18 }, aid2 { 19, 10, 11, 16, 10, 16, 23, 11, 16, 24, 9, 10, 11, 12, 14, 15, 13, 20, 13, 21, 22, 17, 25, 18, 26, 19, 27, 19, 28 }, order { single, double, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 12, ltop 8, lbottom 21, right 13, rtop 22, rbottom 9, parity opposite, type planar } }, 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 }, conformers { { x { { -69799, 10, -4 }, { 35803, 10, -4 }, { 11548, 10, -4 }, { 57596, 10, -4 }, { 46531, 10, -4 }, { 34575, 10, -4 }, { 22489, 10, -4 }, { -2698, 10, -3 }, { 10946, 10, -4 }, { 35273, 10, -4 }, { 2203, 10, -3 }, { -13501, 10, -4 }, { -2016, 10, -4 }, { -28776, 10, -4 }, { -37948, 10, -4 }, { 46986, 10, -4 }, { -41537, 10, -4 }, { -50712, 10, -4 }, { -52506, 10, -4 }, { 10968, 10, -4 }, { -13218, 10, -4 }, { -3676, 10, -4 }, { 55504, 10, -4 }, { 3473, 10, -3 }, { -20638, 10, -4 }, { -36733, 10, -4 }, { -42782, 10, -4 }, { -59154, 10, -4 } }, y { { 12516, 10, -4 }, { -247, 10, -2 }, { 16316, 10, -4 }, { 15785, 10, -4 }, { -4363, 10, -4 }, { 15858, 10, -4 }, { -4892, 10, -4 }, { -6326, 10, -4 }, { -11688, 10, -4 }, { -1246, 10, -3 }, { 9935, 10, -4 }, { -12259, 10, -4 }, { -5325, 10, -4 }, { 7122, 10, -4 }, { -14156, 10, -4 }, { 9536, 10, -4 }, { 12737, 10, -4 }, { -8541, 10, -4 }, { 4905, 10, -4 }, { -2254, 10, -3 }, { -231, 10, -2 }, { 5076, 10, -4 }, { -9129, 10, -4 }, { 26001, 10, -4 }, { 13577, 10, -4 }, { -2465, 10, -3 }, { 23213, 10, -4 }, { -14779, 10, -4 } }, z { { -665, 10, -4 }, { 1406, 10, -4 }, { -97, 10, -3 }, { -1179, 10, -4 }, { 95, 10, -4 }, { -1073, 10, -4 }, { 25, 10, -3 }, { 499, 10, -4 }, { 721, 10, -4 }, { 65, 10, -3 }, { -645, 10, -4 }, { 876, 10, -4 }, { 396, 10, -4 }, { 3744, 10, -4 }, { -3099, 10, -4 }, { -751, 10, -4 }, { 3395, 10, -4 }, { -3447, 10, -4 }, { -201, 10, -4 }, { 1438, 10, -4 }, { 18, 10, -2 }, { -127, 10, -3 }, { 341, 10, -4 }, { -1688, 10, -4 }, { 6907, 10, -4 }, { -5671, 10, -4 }, { 6017, 10, -4 }, { -6271, 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 "043677F100000001" }, { 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 { 601464, 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 { 40636, 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 { "10411042 1 17905043648003129298", "10595046 47 18413668028511077791", "11471102 20 18409449211243555774", "11578080 2 13624686911414820636", "12107183 9 17764311643571010651", "12236239 1 18272931630803097471", "12403259 415 17822568309828721823", "13073987 5 18409168809718733427", "13167372 99 18269839718723598721", "13167823 11 18413105061235693839", "13533116 47 18201998781273153035", "13785724 45 17764026861528549602", "14341114 176 18409455769416004171", "14528608 73 18342458170685748254", "15183329 4 18342179933824189321", "15196674 1 18410856551392772345", "17834072 33 18341893012813311511", "18335252 114 18338505341260508085", "18335252 98 18336833087074728483", "200 152 18131067147793686723", "20157964 124 18411419479919011879", "20281389 69 18187927232215178261", "20645477 70 18342178830508731054", "21267235 1 18411990134658848186", "212847 35 18343299258114983504", "21421861 104 17823121368652062138", "23402539 116 18202277022677202855", "23402655 69 18342174487795283975", "23557571 272 14117528618603033195", "23559900 14 18200867474392985593", "245318 6 16955362838541504772", "29717793 49 17775006752151493990", "300161 21 18413103970139420603", "3004659 81 18410013191767705514", "335352 9 18410295801153943766", "34797466 226 17274548727337096780", "34934 24 18411697725280847394", "351380 180 18410573981352330021", "3545911 37 18410857680995525489", "4072396 5 18337098043617183682", "4073 2 18041285455795660619", "4214541 1 18411418419199168311", "474 4 18040999591309060171", "5104073 3 18409167714417677547", "542803 24 17489591160216193771", "543358 83 18411140221266777786", "59755656 520 17458341957713620867", "77779 3 18411138039254664211", "8272917 22 18412827954293542366", "9971528 1 18040719147499164334", "9981440 41 17472414834307165953" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36938, 10, -2 }, { 155, 10, -1 }, { 196, 10, -2 }, { 63, 10, -2 }, { 763, 10, -2 }, { 15, 10, -2 }, { 0, 10, 0 }, { -538, 10, -2 }, { -7, 10, -1 }, { -118, 10, -2 }, { -2, 10, -2 }, { 22, 10, -2 }, { 0, 10, 0 }, { -46, 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 { 777954, 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 { 2104, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, 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 { "28", "1 -0.11", "10 0.62", "11 0.62", "12 -0.18", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.69", "17 -0.15", "18 -0.15", "19 0.11", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.37", "24 0.37", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.57", "4 -0.57", "5 -0.49", "6 -0.49", "7 0.03", "8 0.03", "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 { 24, 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 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 5 6 7 10 11 16 rings", "6 8 14 15 17 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }