PC-Compounds ::= { { id { id cid 71509640 }, 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 { cl, 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, 18, 18, 19 }, aid2 { 17, 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, 19, 27, 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 { { 65838, 10, -4 }, { -3347, 10, -3 }, { -1271, 10, -3 }, { -58539, 10, -4 }, { -45844, 10, -4 }, { -35611, 10, -4 }, { -21849, 10, -4 }, { 27553, 10, -4 }, { -9786, 10, -4 }, { -33957, 10, -4 }, { -22622, 10, -4 }, { 14616, 10, -4 }, { 2599, 10, -4 }, { 39208, 10, -4 }, { 28143, 10, -4 }, { -4745, 10, -3 }, { 51452, 10, -4 }, { 40387, 10, -4 }, { 52043, 10, -4 }, { -8909, 10, -4 }, { 15228, 10, -4 }, { 3407, 10, -4 }, { -54388, 10, -4 }, { -36608, 10, -4 }, { 38781, 10, -4 }, { 19436, 10, -4 }, { 40864, 10, -4 }, { 61515, 10, -4 } }, y { { -11297, 10, -4 }, { -25928, 10, -4 }, { 16874, 10, -4 }, { 12439, 10, -4 }, { -6637, 10, -4 }, { 14464, 10, -4 }, { -5122, 10, -4 }, { -2353, 10, -4 }, { -10894, 10, -4 }, { -13725, 10, -4 }, { 9645, 10, -4 }, { -9387, 10, -4 }, { -3473, 10, -4 }, { -9346, 10, -4 }, { 11313, 10, -4 }, { 7131, 10, -4 }, { -2676, 10, -4 }, { 17984, 10, -4 }, { 10989, 10, -4 }, { -21673, 10, -4 }, { -20169, 10, -4 }, { 6958, 10, -4 }, { -12133, 10, -4 }, { 24527, 10, -4 }, { -20004, 10, -4 }, { 17167, 10, -4 }, { 28609, 10, -4 }, { 16315, 10, -4 } }, z { { 5944, 10, -4 }, { -2191, 10, -4 }, { 1455, 10, -4 }, { 2301, 10, -4 }, { 75, 10, -4 }, { 1869, 10, -4 }, { -445, 10, -4 }, { -1459, 10, -4 }, { -1349, 10, -4 }, { -96, 10, -3 }, { 1028, 10, -4 }, { -1876, 10, -4 }, { -959, 10, -4 }, { 1679, 10, -4 }, { -4198, 10, -4 }, { 1476, 10, -4 }, { 2074, 10, -4 }, { -3798, 10, -4 }, { -665, 10, -4 }, { -2494, 10, -4 }, { -3228, 10, -4 }, { 1099, 10, -4 }, { -231, 10, -4 }, { 2886, 10, -4 }, { 3835, 10, -4 }, { -6995, 10, -4 }, { -5999, 10, -4 }, { -409, 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 "0443268800000002" }, { 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 { 599843, 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 { 35562, 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 { "10595046 47 18265332987711440022", "12107183 9 17759799248103754106", "12236239 1 18187083966124193942", "12616971 3 17748829639351863188", "13167372 99 18411702049928013672", "13167823 11 18408601496115670250", "13214271 11 18272369797936786319", "13533116 47 17240756229927085506", "14251718 22 9079113362859791234", "14341114 176 18408609158363173876", "15196674 1 18410856602922044788", "17834072 33 18335702767234568190", "17844677 252 18338525230472820442", "19050596 39 18408604772948526054", "200 152 18342174496379878727", "20281389 69 18334012787450083565", "20645477 56 18410014312796218471", "21065198 48 18335983168406170950", "21267235 1 18408893940174870410", "212847 35 18413108377377441424", "23402539 116 18413101779590224262", "23557571 272 18130517425717058199", "23559900 14 18272091544064611462", "245318 6 16883024882155588932", "3004659 81 18409169901062309032", "335352 9 18410292497305838693", "34797466 226 17489037074859279612", "351380 180 18408885152951156368", "3545911 37 18412265004270938446", "4073 2 17968663825942353082", "4214541 1 18410573993746666998", "474 4 17749676297918358836", "5104073 3 18410293653005281192", "542803 24 17676209086928795678", "559249 180 18409163298996228003", "59755656 215 18270687463600264102", "59755656 520 17167582687184455139", "67856867 119 18337389461074419284", "7495541 125 17845931943992055162", "77779 3 18410576214629958894", "9709674 26 18410582798873469582", "9965369 4 18337950100213882434", "9971528 1 17748826345797853444" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36531, 10, -2 }, { 1482, 10, -2 }, { 193, 10, -2 }, { 65, 10, -2 }, { 459, 10, -2 }, { 1, 10, -1 }, { 0, 10, 0 }, { -6, 10, -1 }, { -179, 10, -2 }, { -71, 10, -2 }, { 8, 10, -2 }, { 24, 10, -2 }, { 1, 10, -2 }, { -84, 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 { 775341, 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 { 2024, 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 { 2, 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 -0.18", "10 0.62", "11 0.62", "12 -0.18", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.69", "17 0.18", "18 -0.15", "19 -0.15", "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 { "7", "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 } } }