PC-Compounds ::= { { id { id cid 56951834 }, 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 }, element { o, o, o, n, n, 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, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 21, 21 }, aid2 { 10, 11, 18, 6, 15, 18, 7, 14, 22, 7, 10, 11, 9, 10, 12, 11, 13, 16, 23, 17, 24, 20, 25, 26, 27, 28, 29, 17, 30, 31, 19, 32, 33, 34, 21, 35, 36, 37 }, order { double, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { -11612, 10, -4 }, { -3692, 10, -4 }, { 28711, 10, -4 }, { 141, 10, -2 }, { 18361, 10, -4 }, { 3852, 10, -4 }, { 6075, 10, -4 }, { -21218, 10, -4 }, { -19111, 10, -4 }, { -9812, 10, -4 }, { -5455, 10, -4 }, { -34249, 10, -4 }, { -30053, 10, -4 }, { 21313, 10, -4 }, { 19694, 10, -4 }, { -4512, 10, -3 }, { -43025, 10, -4 }, { 19465, 10, -4 }, { 13358, 10, -4 }, { 36127, 10, -4 }, { 4229, 10, -3 }, { 26128, 10, -4 }, { -36138, 10, -4 }, { -2869, 10, -3 }, { 18266, 10, -4 }, { 16416, 10, -4 }, { 11667, 10, -4 }, { 24437, 10, -4 }, { 27189, 10, -4 }, { -55222, 10, -4 }, { -51496, 10, -4 }, { 18162, 10, -4 }, { 2675, 10, -4 }, { 14928, 10, -4 }, { 42186, 10, -4 }, { 53085, 10, -4 }, { 36749, 10, -4 } }, y { { 24924, 10, -4 }, { -25826, 10, -4 }, { 33024, 10, -4 }, { 1675, 10, -3 }, { -10438, 10, -4 }, { 7874, 10, -4 }, { -4852, 10, -4 }, { 4169, 10, -4 }, { -9055, 10, -4 }, { 13274, 10, -4 }, { -14155, 10, -4 }, { 8876, 10, -4 }, { -17617, 10, -4 }, { -2428, 10, -3 }, { 17422, 10, -4 }, { 32, 10, -3 }, { -12909, 10, -4 }, { 25055, 10, -4 }, { 2398, 10, -3 }, { -25924, 10, -4 }, { -30612, 10, -4 }, { -3875, 10, -4 }, { 19152, 10, -4 }, { -27979, 10, -4 }, { -30546, 10, -4 }, { -27858, 10, -4 }, { 19426, 10, -4 }, { 7852, 10, -4 }, { 25333, 10, -4 }, { 3975, 10, -4 }, { -19564, 10, -4 }, { 3119, 10, -3 }, { 2626, 10, -3 }, { 13958, 10, -4 }, { -23281, 10, -4 }, { -31644, 10, -4 }, { -33472, 10, -4 } }, z { { -7597, 10, -4 }, { 7077, 10, -4 }, { 4282, 10, -4 }, { -3848, 10, -4 }, { 4019, 10, -4 }, { -1933, 10, -4 }, { 1761, 10, -4 }, { -2306, 10, -4 }, { 152, 10, -3 }, { -4221, 10, -4 }, { 3717, 10, -4 }, { -436, 10, -3 }, { 3309, 10, -4 }, { 1492, 10, -4 }, { -17377, 10, -4 }, { -2573, 10, -4 }, { 1257, 10, -4 }, { 6121, 10, -4 }, { 19907, 10, -4 }, { 332, 10, -4 }, { -10578, 10, -4 }, { 3941, 10, -4 }, { -7348, 10, -4 }, { 6292, 10, -4 }, { 9947, 10, -4 }, { -765, 10, -3 }, { -24547, 10, -4 }, { -19775, 10, -4 }, { -18249, 10, -4 }, { -4168, 10, -4 }, { 2648, 10, -4 }, { 26591, 10, -4 }, { 1954, 10, -3 }, { 23972, 10, -4 }, { 8967, 10, -4 }, { -10767, 10, -4 }, { -19448, 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 "0365041A00000001" }, { 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 { 819063, 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 { 40617, 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 { "10967382 1 18262799700183789647", "1100329 8 18052544261643455209", "11578080 2 16734923693771296870", "11680986 33 18334860553832987043", "12553582 1 18190736423841144083", "12839892 36 17907280406017729458", "13027679 85 18123747552231050296", "13134695 92 18130497557219348164", "13140716 1 18335137588230050347", "13533116 47 18271522087725885715", "13540713 4 18260543455390189415", "14178342 30 17978221996006451211", "14790565 3 16969988061151339116", "14866123 147 17262725378287896642", "14955137 171 17979944634363955035", "15230672 131 17978223083704991304", "15475509 8 17626117343106946013", "15536298 74 18410571820883657287", "16945 1 18117831106422161507", "17804303 29 18337108943616647479", "1813 80 17773887406380835742", "20028762 73 16972813286307108263", "20510252 161 17763178042919876042", "20600515 1 17977674112835189068", "20691752 17 17240477018519328347", "20905425 154 18410862070082856773", "21029758 11 18267580204478463694", "21029758 27 17970924262317799351", "21041028 32 18200877245000303185", "21267235 1 18335711486266625059", "221490 88 18334303093011683571", "22182313 1 18041543807190156277", "2334 1 18261954167225896359", "23352939 185 18342464690398747922", "23366157 5 18040714800907812314", "23419403 2 18189030063293375646", "23493267 7 17024879392255380529", "23557571 272 17910398290735554366", "23559900 14 18409722946008626103", "238078 22 18051699845719534270", "2748010 2 18260542355625295679", "335352 9 18192149296567179477", "350125 39 18191310377843863973", "352729 6 17395861333091304683", "458136 41 18195256734911774985", "5104073 3 18335143120564724483", "70251023 43 18199163154229346231", "7364860 26 18412824715734700498", "81228 2 17761228617562731162", "84936 182 18272370927323404737", "84936 31 17846202385023975058", "9709674 26 18335420218389933267" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 4046, 10, -1 }, { 698, 10, -2 }, { 406, 10, -2 }, { 113, 10, -2 }, { 263, 10, -2 }, { 83, 10, -2 }, { -6, 10, -2 }, { -467, 10, -2 }, { 115, 10, -2 }, { -485, 10, -2 }, { -41, 10, -2 }, { -71, 10, -2 }, { 7, 10, -1 }, { 111, 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 { 866219, 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 { 223, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 15, 19, 4, 20, 21, 16, 22, 18, 14, 11, 17, 7, 10, 8, 6, 5, 2, 13, 12, 9, 3 } } } } }, 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 { "29", "1 -0.57", "10 0.47", "11 0.47", "12 -0.15", "13 -0.15", "14 0.51", "15 0.3", "16 -0.15", "17 -0.15", "18 0.57", "19 0.06", "2 -0.57", "20 -0.29", "21 -0.3", "22 0.4", "23 0.15", "24 0.15", "3 -0.57", "30 0.15", "31 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.47", "5 -0.87", "6 0.12", "7 0.11", "8 0.09", "9 0.09" } }, { 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 { 5, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 21 hydrophobe", "1 3 acceptor", "1 5 cation", "1 5 donor", "6 6 7 8 9 10 11 rings", "6 8 9 12 13 16 17 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 3 } } }