PC-Compounds ::= { { id { id cid 60598892 }, 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, 54, 55, 56, 57 }, element { f, f, o, o, o, o, n, n, c, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 31 }, aid2 { 22, 30, 15, 26, 16, 27, 13, 24, 31, 9, 11, 13, 10, 18, 19, 10, 32, 33, 34, 35, 12, 36, 37, 22, 23, 17, 20, 21, 25, 16, 20, 24, 21, 38, 39, 40, 41, 42, 43, 44, 45, 46, 28, 29, 47, 25, 48, 27, 49, 50, 51, 52, 30, 53, 30, 54, 55, 56, 57 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 17, ltop 13, lbottom 38, right 21, rtop 46, rbottom 14, 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, 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, 54, 55, 56, 57 }, conformers { { x { { 55431, 10, -4 }, { 61391, 10, -4 }, { -57074, 10, -4 }, { -63191, 10, -4 }, { 13696, 10, -4 }, { -43495, 10, -4 }, { 22474, 10, -4 }, { 17331, 10, -4 }, { 20836, 10, -4 }, { 18653, 10, -4 }, { 36199, 10, -4 }, { 42926, 10, -4 }, { 12078, 10, -4 }, { -24681, 10, -4 }, { -4768, 10, -3 }, { -50669, 10, -4 }, { -1651, 10, -4 }, { 3869, 10, -4 }, { 20328, 10, -4 }, { -34649, 10, -4 }, { -11095, 10, -4 }, { 52326, 10, -4 }, { 39765, 10, -4 }, { -40726, 10, -4 }, { -27727, 10, -4 }, { -70391, 10, -4 }, { -71521, 10, -4 }, { 58563, 10, -4 }, { 45999, 10, -4 }, { 55399, 10, -4 }, { -32714, 10, -4 }, { 29749, 10, -4 }, { 12569, 10, -4 }, { 10105, 10, -4 }, { 27446, 10, -4 }, { 36256, 10, -4 }, { 41743, 10, -4 }, { -3782, 10, -4 }, { -3891, 10, -4 }, { 2938, 10, -4 }, { 1702, 10, -4 }, { 19557, 10, -4 }, { 13558, 10, -4 }, { 30621, 10, -4 }, { -32394, 10, -4 }, { -8572, 10, -4 }, { 32601, 10, -4 }, { -19732, 10, -4 }, { -72927, 10, -4 }, { -77147, 10, -4 }, { -68576, 10, -4 }, { -81826, 10, -4 }, { 65881, 10, -4 }, { 43565, 10, -4 }, { -36748, 10, -4 }, { -2485, 10, -3 }, { -28864, 10, -4 } }, y { { 1063, 10, -3 }, { -32874, 10, -4 }, { -2365, 10, -3 }, { -687, 10, -4 }, { -12663, 10, -4 }, { 1727, 10, -3 }, { 4835, 10, -4 }, { 40135, 10, -4 }, { 16012, 10, -4 }, { 29092, 10, -4 }, { 187, 10, -3 }, { -7382, 10, -4 }, { -31, 10, -2 }, { -7113, 10, -4 }, { -14302, 10, -4 }, { -3116, 10, -4 }, { 39, 10, -3 }, { 40432, 10, -4 }, { 52886, 10, -4 }, { -16385, 10, -4 }, { -922, 10, -3 }, { -2407, 10, -4 }, { -20968, 10, -4 }, { 622, 10, -3 }, { 4199, 10, -4 }, { -18873, 10, -4 }, { -12298, 10, -4 }, { -11019, 10, -4 }, { -2958, 10, -3 }, { -24604, 10, -4 }, { 2627, 10, -3 }, { 16703, 10, -4 }, { 13748, 10, -4 }, { 28518, 10, -4 }, { 30703, 10, -4 }, { -2834, 10, -4 }, { 11257, 10, -4 }, { 10787, 10, -4 }, { 41603, 10, -4 }, { 48768, 10, -4 }, { 31381, 10, -4 }, { 61159, 10, -4 }, { 54913, 10, -4 }, { 52979, 10, -4 }, { -25187, 10, -4 }, { -19493, 10, -4 }, { -251, 10, -2 }, { 11084, 10, -4 }, { -11899, 10, -4 }, { -27458, 10, -4 }, { -19143, 10, -4 }, { -9099, 10, -4 }, { -7147, 10, -4 }, { -40163, 10, -4 }, { 3453, 10, -3 }, { 21598, 10, -4 }, { 30661, 10, -4 } }, z { { -4495, 10, -4 }, { -22129, 10, -4 }, { 6793, 10, -4 }, { -9528, 10, -4 }, { 22955, 10, -4 }, { -14922, 10, -4 }, { 10428, 10, -4 }, { -802, 10, -4 }, { 1151, 10, -4 }, { 8614, 10, -4 }, { 14322, 10, -4 }, { 4598, 10, -4 }, { 15361, 10, -4 }, { 4772, 10, -4 }, { 33, 10, -2 }, { -4518, 10, -4 }, { 10655, 10, -4 }, { -6555, 10, -4 }, { 5744, 10, -4 }, { 7824, 10, -4 }, { 9525, 10, -4 }, { -4429, 10, -4 }, { 4597, 10, -4 }, { -7449, 10, -4 }, { -2807, 10, -4 }, { 4689, 10, -4 }, { -8926, 10, -4 }, { -13457, 10, -4 }, { -4434, 10, -4 }, { -1346, 10, -3 }, { -17418, 10, -4 }, { -5198, 10, -4 }, { -5639, 10, -4 }, { 15471, 10, -4 }, { 14996, 10, -4 }, { 24237, 10, -4 }, { 15484, 10, -4 }, { 8583, 10, -4 }, { 11, 10, -2 }, { -13613, 10, -4 }, { -12308, 10, -4 }, { -1401, 10, -4 }, { 14122, 10, -4 }, { 9501, 10, -4 }, { 13806, 10, -4 }, { 12069, 10, -4 }, { 1162, 10, -3 }, { -5226, 10, -4 }, { 12769, 10, -4 }, { 5338, 10, -4 }, { -16978, 10, -4 }, { -10759, 10, -4 }, { -20483, 10, -4 }, { -4418, 10, -4 }, { -23371, 10, -4 }, { -23446, 10, -4 }, { -815, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039CAA6C00000001" }, { 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 { 960664, 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 { 40645, 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 { "10366900 7 17458340849590576305", "10670039 82 17531245011151360527", "11386260 185 18337657720610938021", "11513181 2 18121213444512184311", "12166972 35 18130788975319786113", "12422481 6 11887667386117715372", "12788726 201 18117840989384496720", "131258 43 18130804351946764380", "13533116 47 17561081432024389850", "13782708 43 18272364291899989103", "15183329 4 18187646868928349538", "16067689 302 17974566112183063179", "16988056 13 18335700610950788084", "17909252 39 18411418444890559288", "19311894 1 18195529181852067697", "20105231 36 18186812379044031587", "20511986 3 10737282472548514049", "21365058 113 18410864252090124236", "22061861 79 18202280286188280902", "221357 26 18334009510305452353", "23536364 44 18264205820594312988", "23559900 14 18409443726470176755", "24771750 20 17829058950359452980", "340366 18 18200590414341994198", "34797466 226 18335704965846626866", "4144715 1 18261958569883886401", "4258327 124 13768224808493883827", "437795 70 18187647981519758993", "437815 12 18411139121359485301", "46194498 28 18336543923320138884", "5776283 40 18117287050235603724", "6608658 132 16950844700538500887", "6823239 73 18334282189120887657" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58998, 10, -2 }, { 1785, 10, -2 }, { 487, 10, -2 }, { 159, 10, -2 }, { 1303, 10, -2 }, { 722, 10, -2 }, { 12, 10, -2 }, { -1573, 10, -2 }, { 729, 10, -2 }, { -519, 10, -2 }, { 82, 10, -2 }, { -102, 10, -2 }, { -41, 10, -2 }, { 364, 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 { 1250839, 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 { 3319, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 121, 104, 113, 17, 91, 112, 87, 106, 86, 14, 73, 85, 162, 47, 75, 99, 139, 127, 105, 157, 124, 76, 89, 145, 58, 118, 21, 108, 90, 35, 49, 92, 94, 43, 163, 18, 39, 41, 56, 147, 140, 160, 53, 55, 126, 66, 88, 133, 150, 72, 6, 158, 36, 155, 123, 74, 71, 120, 98, 142, 62, 48, 156, 37, 42, 138, 22, 9, 122, 19, 27, 65, 80, 24, 69, 96, 68, 63, 81, 51, 153, 40, 60, 30, 159, 13, 33, 93, 152, 32, 45, 141, 115, 135, 146, 130, 84, 26, 143, 128, 3, 101, 129, 79, 7, 114, 70, 82, 154, 52, 110, 2, 125, 61, 44, 119, 77, 34, 100, 131, 102, 31, 29, 50, 78, 12, 16, 134, 8, 117, 116, 151, 83, 54, 132, 137, 57, 46, 149, 148, 111, 67, 5, 23, 64, 107, 144, 97, 15, 11, 95, 59, 38, 136, 4, 161, 10, 109, 28, 103, 25, 20 } } } } }, 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 { "38", "1 -0.19", "10 0.27", "11 0.44", "12 -0.14", "13 0.62", "14 0.03", "15 0.08", "16 0.08", "17 -0.14", "18 0.27", "19 0.27", "2 -0.19", "20 -0.15", "21 -0.18", "22 0.19", "23 -0.15", "24 0.08", "25 -0.15", "26 0.28", "27 0.28", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.19", "31 0.28", "38 0.15", "4 -0.36", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.57", "53 0.15", "54 0.15", "6 -0.36", "7 -0.66", "8 -0.81", "9 0.3" } }, { 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 { 98, 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", "1 5 acceptor", "1 6 acceptor", "1 8 cation", "6 12 22 23 28 29 30 rings", "6 14 15 16 20 24 25 rings", "6 3 4 15 16 26 27 rings" } } }, count { heavy-atom 31, 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 1 } } }