PC-Compounds ::= { { id { id cid 57825479 }, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, element { f, o, o, o, n, n, n, n, c, c, c, c, c, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 17, 17, 18, 19, 19, 20, 21, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 24, 15, 23, 15, 20, 30, 9, 10, 13, 11, 12, 15, 13, 18, 16, 18, 11, 31, 32, 12, 33, 34, 35, 36, 37, 38, 14, 16, 17, 19, 20, 39, 22, 21, 40, 21, 41, 24, 25, 26, 42, 43, 27, 28, 44, 45, 46, 47, 29, 48, 29, 49, 50, 51, 52, 53 }, order { single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { -14064, 10, -4 }, { 54978, 10, -4 }, { 54922, 10, -4 }, { -3601, 10, -4 }, { 954, 10, -3 }, { 37545, 10, -4 }, { -11026, 10, -4 }, { -31613, 10, -4 }, { 15833, 10, -4 }, { 16939, 10, -4 }, { 3025, 10, -3 }, { 31372, 10, -4 }, { -4427, 10, -4 }, { -10679, 10, -4 }, { 49602, 10, -4 }, { -24712, 10, -4 }, { -3567, 10, -4 }, { -24396, 10, -4 }, { -31324, 10, -4 }, { -10429, 10, -4 }, { -24324, 10, -4 }, { -31856, 10, -4 }, { 67379, 10, -4 }, { -26339, 10, -4 }, { -44634, 10, -4 }, { 71823, 10, -4 }, { -33599, 10, -4 }, { -51897, 10, -4 }, { -4638, 10, -3 }, { -11317, 10, -4 }, { 10332, 10, -4 }, { 15598, 10, -4 }, { 16767, 10, -4 }, { 12185, 10, -4 }, { 30488, 10, -4 }, { 35188, 10, -4 }, { 37023, 10, -4 }, { 31631, 10, -4 }, { 7296, 10, -4 }, { -42198, 10, -4 }, { -30363, 10, -4 }, { 65998, 10, -4 }, { 74948, 10, -4 }, { -4918, 10, -3 }, { 73064, 10, -4 }, { 64264, 10, -4 }, { 81289, 10, -4 }, { -29301, 10, -4 }, { -61838, 10, -4 }, { -52031, 10, -4 }, { -4273, 10, -4 }, { -16999, 10, -4 }, { -17702, 10, -4 } }, y { { -31213, 10, -4 }, { -12401, 10, -4 }, { -5243, 10, -4 }, { 51864, 10, -4 }, { 2931, 10, -4 }, { 636, 10, -4 }, { -8182, 10, -4 }, { 4238, 10, -4 }, { 3453, 10, -4 }, { -445, 10, -3 }, { 8345, 10, -4 }, { 511, 10, -4 }, { 3543, 10, -4 }, { 15937, 10, -4 }, { -5645, 10, -4 }, { 15768, 10, -4 }, { 28052, 10, -4 }, { -7109, 10, -4 }, { 27982, 10, -4 }, { 40111, 10, -4 }, { 40073, 10, -4 }, { -19411, 10, -4 }, { -19145, 10, -4 }, { -31176, 10, -4 }, { -19544, 10, -4 }, { -26024, 10, -4 }, { -43074, 10, -4 }, { -31443, 10, -4 }, { -43208, 10, -4 }, { 63825, 10, -4 }, { 10171, 10, -4 }, { -6575, 10, -4 }, { -15154, 10, -4 }, { -3143, 10, -4 }, { 18833, 10, -4 }, { 7749, 10, -4 }, { -5659, 10, -4 }, { 10821, 10, -4 }, { 28306, 10, -4 }, { 2821, 10, -3 }, { 49048, 10, -4 }, { -26576, 10, -4 }, { -11857, 10, -4 }, { -10574, 10, -4 }, { -18741, 10, -4 }, { -33212, 10, -4 }, { -3129, 10, -3 }, { -52232, 10, -4 }, { -31556, 10, -4 }, { -52473, 10, -4 }, { 72204, 10, -4 }, { 64126, 10, -4 }, { 65284, 10, -4 } }, z { { 9598, 10, -4 }, { 4249, 10, -4 }, { -17463, 10, -4 }, { 2581, 10, -4 }, { -1079, 10, -4 }, { -3218, 10, -4 }, { -966, 10, -4 }, { 631, 10, -4 }, { -14377, 10, -4 }, { 925, 10, -3 }, { -13232, 10, -4 }, { 10042, 10, -4 }, { -476, 10, -4 }, { 559, 10, -4 }, { -6383, 10, -4 }, { 1096, 10, -4 }, { 1057, 10, -4 }, { -373, 10, -4 }, { 2131, 10, -4 }, { 2095, 10, -4 }, { 2632, 10, -4 }, { -877, 10, -4 }, { 1824, 10, -4 }, { 4193, 10, -4 }, { -6467, 10, -4 }, { 14557, 10, -4 }, { 3675, 10, -4 }, { -6986, 10, -4 }, { -1915, 10, -4 }, { 3644, 10, -4 }, { -21077, 10, -4 }, { -18823, 10, -4 }, { 6847, 10, -4 }, { 19045, 10, -4 }, { -10036, 10, -4 }, { -22982, 10, -4 }, { 1708, 10, -3 }, { 13775, 10, -4 }, { 698, 10, -4 }, { 2568, 10, -4 }, { 344, 10, -3 }, { -6108, 10, -4 }, { -128, 10, -3 }, { -10601, 10, -4 }, { 22638, 10, -4 }, { 17891, 10, -4 }, { 1306, 10, -3 }, { 7622, 10, -4 }, { -1136, 10, -3 }, { -2324, 10, -4 }, { 3905, 10, -4 }, { 13003, 10, -4 }, { -5135, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "037258C700000001" }, { 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 { 1021561, 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 { 40773, 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 { "10319926 262 18198606780192108394", "10411042 1 18339641264892785031", "10595046 47 18334862736567514262", "10622 236 18113896061828791782", "10940486 97 18118132381419653420", "1100329 8 18339366361922971177", "11056379 131 18339653222076293772", "11763715 3 18191891082732943516", "12107183 9 17614278863220252018", "12553582 1 18337115691210879195", "12788726 201 18334009476067274123", "12969540 37 17688027934826227567", "13009979 54 18260555532368617084", "13140716 1 18270406130552431953", "13782708 43 17703791444419549246", "138480 1 15888561119166375757", "14068700 675 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11 18201705264284298386", "4409770 3 18335135333546598469", "463206 1 18120093037584877819", "5104073 3 18202285831539121786", "6058803 2 18115326492455519364", "6700243 42 17842595965636913852", "70251023 43 18048039854989020371", "77188 2 18267301117641083501", "7970288 3 18266456688379730094", "9709674 26 17399795399055636467", "9896288 288 18049170972959562905", "9981440 41 17832715569107954329" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57258, 10, -2 }, { 1276, 10, -2 }, { 771, 10, -2 }, { 105, 10, -2 }, { 2502, 10, -2 }, { 958, 10, -2 }, { -19, 10, -2 }, { -1866, 10, -2 }, { 13, 10, -2 }, { -1051, 10, -2 }, { 165, 10, -2 }, { 133, 10, -2 }, { -32, 10, -2 }, { -158, 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 { 1244589, 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 { 3128, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 17, 23, 9, 7, 20, 22, 19, 6, 10, 21, 14, 3, 15, 13, 11, 5, 12, 16, 2, 4, 18 } } } } }, 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 { "34", "1 -0.19", "10 0.37", "11 0.3", "12 0.3", "13 0.41", "15 0.78", "16 0.31", "17 -0.15", "18 0.62", "19 -0.15", "2 -0.43", "20 0.08", "21 -0.15", "23 0.28", "24 0.19", "25 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.28", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "44 0.15", "48 0.15", "49 0.15", "5 -0.84", "50 0.15", "6 -0.66", "7 -0.62", "8 -0.62", "9 0.37" } }, { 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 { 72, 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 3 acceptor", "1 4 acceptor", "3 5 7 13 cation", "3 7 8 18 cation", "6 14 16 17 19 20 21 rings", "6 22 24 25 27 28 29 rings", "6 5 6 9 10 11 12 rings", "6 7 8 13 14 16 18 rings" } } }, count { heavy-atom 30, 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 } } }