PC-Compounds ::= { { id { id cid 68489864 }, 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 }, element { o, o, o, n, n, 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, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 13, 17, 22, 19, 23, 9, 10, 11, 6, 12, 13, 7, 8, 24, 9, 25, 26, 10, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 14, 15, 39, 16, 40, 17, 18, 19, 20, 41, 21, 21, 42, 43, 44, 45, 46, 47, 48, 49 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 14, ltop 13, lbottom 39, right 15, rtop 40, rbottom 16, 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 }, conformers { { x { { 17115, 10, -4 }, { -28854, 10, -4 }, { -55917, 10, -4 }, { 58135, 10, -4 }, { 21535, 10, -4 }, { 35509, 10, -4 }, { 4254, 10, -3 }, { 37341, 10, -4 }, { 5713, 10, -3 }, { 52105, 10, -4 }, { 72102, 10, -4 }, { 1695, 10, -3 }, { 13206, 10, -4 }, { -1195, 10, -4 }, { -1052, 10, -3 }, { -25028, 10, -4 }, { -33665, 10, -4 }, { -30085, 10, -4 }, { -4736, 10, -3 }, { -43782, 10, -4 }, { -5242, 10, -3 }, { -25083, 10, -4 }, { -69759, 10, -4 }, { 4029, 10, -3 }, { 37699, 10, -4 }, { 42173, 10, -4 }, { 33281, 10, -4 }, { 31918, 10, -4 }, { 61494, 10, -4 }, { 62753, 10, -4 }, { 57478, 10, -4 }, { 52785, 10, -4 }, { 76467, 10, -4 }, { 7822, 10, -3 }, { 72826, 10, -4 }, { 19871, 10, -4 }, { 6182, 10, -4 }, { 21741, 10, -4 }, { -3943, 10, -4 }, { -7732, 10, -4 }, { -23531, 10, -4 }, { -47713, 10, -4 }, { -62926, 10, -4 }, { -33775, 10, -4 }, { -17295, 10, -4 }, { -21129, 10, -4 }, { -75082, 10, -4 }, { -71647, 10, -4 }, { -73793, 10, -4 } }, y { { -4475, 10, -4 }, { 17552, 10, -4 }, { 13303, 10, -4 }, { 4146, 10, -4 }, { -4216, 10, -4 }, { -1166, 10, -4 }, { -12271, 10, -4 }, { 12249, 10, -4 }, { -8672, 10, -4 }, { 15039, 10, -4 }, { 7196, 10, -4 }, { -5271, 10, -4 }, { -5664, 10, -4 }, { -8492, 10, -4 }, { -4224, 10, -4 }, { -6116, 10, -4 }, { 4799, 10, -4 }, { -19095, 10, -4 }, { 2738, 10, -4 }, { -21155, 10, -4 }, { -10239, 10, -4 }, { 2373, 10, -3 }, { 10305, 10, -4 }, { -494, 10, -4 }, { -1446, 10, -3 }, { -21608, 10, -4 }, { 20301, 10, -4 }, { 12804, 10, -4 }, { -1667, 10, -3 }, { -8359, 10, -4 }, { 16504, 10, -4 }, { 24447, 10, -4 }, { -681, 10, -4 }, { 823, 10, -3 }, { 165, 10, -2 }, { -15091, 10, -4 }, { -3968, 10, -4 }, { 2549, 10, -4 }, { -14298, 10, -4 }, { 1651, 10, -4 }, { -27742, 10, -4 }, { -31265, 10, -4 }, { -12606, 10, -4 }, { 24845, 10, -4 }, { 1796, 10, -3 }, { 33673, 10, -4 }, { 1986, 10, -3 }, { 5104, 10, -4 }, { 4889, 10, -4 } }, z { { -11723, 10, -4 }, { -4106, 10, -4 }, { -845, 10, -4 }, { -8482, 10, -4 }, { 11101, 10, -4 }, { 9292, 10, -4 }, { 1489, 10, -4 }, { 219, 10, -3 }, { -1368, 10, -4 }, { -678, 10, -4 }, { -11581, 10, -4 }, { 24992, 10, -4 }, { -102, 10, -4 }, { 2623, 10, -4 }, { -6024, 10, -4 }, { -428, 10, -3 }, { -3385, 10, -4 }, { -3527, 10, -4 }, { -1735, 10, -4 }, { -1877, 10, -4 }, { -981, 10, -4 }, { 817, 10, -3 }, { 834, 10, -4 }, { 19159, 10, -4 }, { -8078, 10, -4 }, { 7244, 10, -4 }, { 8445, 10, -4 }, { -73, 10, -2 }, { -7477, 10, -4 }, { 8059, 10, -4 }, { 8787, 10, -4 }, { -6278, 10, -4 }, { -17821, 10, -4 }, { -2546, 10, -4 }, { -17322, 10, -4 }, { 28817, 10, -4 }, { 26061, 10, -4 }, { 30973, 10, -4 }, { 11344, 10, -4 }, { -1474, 10, -3 }, { -4247, 10, -4 }, { -1301, 10, -4 }, { 293, 10, -4 }, { 14729, 10, -4 }, { 1325, 10, -3 }, { 5919, 10, -4 }, { 1353, 10, -4 }, { 10287, 10, -4 }, { -779, 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 "0415128800000001" }, { 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 { 810431, 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 { 30452, 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 { "10 15 18260834779053873257", "10366900 7 17703497840512683947", "10595046 47 18408603673706046998", "106641 1 15647061485811747673", "10670039 82 18271808978208535480", "10730089 173 18412546513317438469", "11315181 36 17895477024677487959", "12107183 9 17760642564805872538", "12236239 1 18040433286996951078", "12390115 104 17845098368471735497", "12403259 415 17775278404485316074", "12516196 113 12179845004712764838", "12596602 18 17967532380641582083", "13533116 47 17531801347118910051", "13631057 29 17096653295620291651", "13668630 136 14836402536335967380", "13782708 43 16987991838217150831", "14341114 176 18410294709208571532", "14341114 328 18187076244042066953", "14933364 13 18410295821773867420", "15183329 4 18273502256369251512", "15575132 122 18040990696986074877", "15788980 27 17132112455173262246", "17834072 33 18334292080788908750", "17844677 252 18341335565113747504", "21033648 29 17703212005606156506", "21065198 48 18186511094997019499", "21267235 1 18339082709244834463", "21792961 116 17489316248413910598", "220451 1 17894909633179405762", "22061861 79 16630528436268489388", "221357 26 17632573838357101536", "22224240 67 15574716915128489688", "2297311 6 18272373100629441039", "23402539 116 18412820304993341271", "23536379 177 18411136940027892534", "23557571 272 18273219711391841829", "23559900 14 18272365378130445851", "3004659 81 18342176623460095102", "335352 9 18413105062010894317", "34797466 226 18130233752292033644", "3545911 37 18412544297372549357", "4073 2 18041003972619541810", "4214541 1 18411697677461051383", "4340502 62 11386362656510177008", "5265222 85 18057047020100716758", "542803 24 18259699003978194595", "5758199 1 17240484732375511472", "59755656 215 17203613657477729342", "59755656 520 17530963600715548355", "7495541 125 17846493777175001026" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44576, 10, -2 }, { 1779, 10, -2 }, { 191, 10, -2 }, { 118, 10, -2 }, { 609, 10, -2 }, { 37, 10, -2 }, { 65, 10, -2 }, { 39, 10, -1 }, { -401, 10, -2 }, { -191, 10, -2 }, { 6, 10, -2 }, { 127, 10, -2 }, { -7, 10, -2 }, { -74, 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 { 918421, 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 { 2559, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 81, 141, 66, 24, 117, 106, 58, 47, 147, 20, 105, 122, 87, 54, 83, 56, 99, 7, 103, 67, 8, 143, 93, 88, 131, 72, 120, 40, 42, 101, 16, 71, 115, 75, 89, 10, 124, 21, 108, 126, 51, 74, 111, 113, 43, 19, 135, 37, 61, 132, 100, 4, 112, 142, 91, 137, 80, 139, 129, 22, 44, 63, 11, 70, 130, 123, 138, 96, 41, 17, 77, 29, 26, 18, 118, 125, 76, 30, 90, 79, 6, 121, 57, 33, 146, 140, 109, 104, 145, 3, 9, 50, 78, 110, 12, 69, 133, 46, 134, 144, 102, 127, 27, 13, 97, 38, 84, 128, 25, 52, 94, 73, 98, 92, 45, 34, 36, 15, 32, 85, 68, 39, 59, 23, 95, 107, 65, 49, 82, 149, 116, 86, 60, 53, 48, 35, 2, 64, 28, 14, 5, 114, 31, 148, 55, 62, 136, 119 } } } } }, 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 { "26", "1 -0.57", "10 0.27", "11 0.27", "12 0.3", "13 0.62", "14 -0.14", "15 -0.18", "16 0.03", "17 0.08", "18 -0.15", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.28", "23 0.28", "3 -0.36", "39 0.15", "4 -0.81", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.66", "6 0.3", "9 0.27" } }, { 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "6 16 17 18 19 20 21 rings", "6 4 6 7 8 9 10 rings" } } }, count { heavy-atom 23, 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 } } }