PC-Compounds ::= { { id { id cid 52947313 }, 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 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20 }, aid2 { 10, 33, 19, 34, 15, 21, 35, 22, 8, 11, 12, 8, 10, 16, 23, 15, 17, 18, 13, 13, 25, 14, 24, 26, 15, 22, 28, 29, 30, 19, 27, 20, 31, 21, 21, 32 }, order { single, single, single, single, double, single, single, triple, double, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single } }, stereo { planar { left 12, ltop 6, lbottom 24, right 14, rtop 15, rbottom 22, parity same, 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 }, conformers { { x { { -6366, 10, -3 }, { 41615, 10, -4 }, { 12402, 10, -4 }, { 6107, 10, -3 }, { -864, 10, -4 }, { -25212, 10, -4 }, { -4094, 10, -3 }, { -28042, 10, -4 }, { 25015, 10, -4 }, { -51008, 10, -4 }, { -35283, 10, -4 }, { -11764, 10, -4 }, { -48179, 10, -4 }, { -516, 10, -4 }, { 12196, 10, -4 }, { -43791, 10, -4 }, { 27353, 10, -4 }, { 34779, 10, -4 }, { 39452, 10, -4 }, { 46878, 10, -4 }, { 49215, 10, -4 }, { -718, 10, -4 }, { -2026, 10, -3 }, { -1125, 10, -3 }, { -33231, 10, -4 }, { -55927, 10, -4 }, { 19775, 10, -4 }, { -47384, 10, -4 }, { -51368, 10, -4 }, { -34866, 10, -4 }, { 33064, 10, -4 }, { 54395, 10, -4 }, { -69251, 10, -4 }, { 33781, 10, -4 }, { 66576, 10, -4 } }, y { { 7076, 10, -4 }, { 23245, 10, -4 }, { -26007, 10, -4 }, { 11879, 10, -4 }, { 8649, 10, -4 }, { -6567, 10, -4 }, { 117, 10, -2 }, { 706, 10, -3 }, { -7739, 10, -4 }, { 2713, 10, -4 }, { -15553, 10, -4 }, { -11408, 10, -4 }, { -10913, 10, -4 }, { -7951, 10, -4 }, { -14763, 10, -4 }, { 26316, 10, -4 }, { 4588, 10, -4 }, { -13442, 10, -4 }, { 11211, 10, -4 }, { -682, 10, -3 }, { 5506, 10, -4 }, { 1219, 10, -4 }, { 141, 10, -2 }, { -18741, 10, -4 }, { -26203, 10, -4 }, { -18025, 10, -4 }, { 9019, 10, -4 }, { 30198, 10, -4 }, { 28159, 10, -4 }, { 32049, 10, -4 }, { -23033, 10, -4 }, { -11374, 10, -4 }, { -551, 10, -4 }, { 25627, 10, -4 }, { 6456, 10, -4 } }, z { { -3863, 10, -4 }, { 11739, 10, -4 }, { 8813, 10, -4 }, { -4538, 10, -4 }, { -20027, 10, -4 }, { 385, 10, -3 }, { 2213, 10, -4 }, { 4796, 10, -4 }, { 1713, 10, -4 }, { -1314, 10, -4 }, { 324, 10, -4 }, { 6544, 10, -4 }, { -2258, 10, -4 }, { -184, 10, -4 }, { 3904, 10, -4 }, { 3276, 10, -4 }, { 7807, 10, -4 }, { -6457, 10, -4 }, { 5736, 10, -4 }, { -8529, 10, -4 }, { -2432, 10, -4 }, { -11113, 10, -4 }, { 7671, 10, -4 }, { 14573, 10, -4 }, { -458, 10, -4 }, { -4996, 10, -4 }, { 14229, 10, -4 }, { -6312, 10, -4 }, { 10964, 10, -4 }, { 6003, 10, -4 }, { -11277, 10, -4 }, { -14921, 10, -4 }, { -6137, 10, -4 }, { 16989, 10, -4 }, { -10443, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0327E97100000001" }, { 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 { 656148, 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 { 35526, 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 { "10498660 4 18411698759829947929", "11089746 13 18340482279270568470", "11128504 68 14620793833804653688", "11595378 159 16733259041340423533", "11796584 16 12829207758778128721", "12107183 9 17690560780304516995", "12236239 1 18334294241437195919", "12507557 5 17385733500044578429", "12596602 18 16153716452349267425", "12730499 353 18341339954686920874", "13583140 156 17846500378186443439", "14251751 18 7925622302376389405", "14251764 38 18272378576497219393", "14528608 73 18413105069651178287", "14573314 32 18413674603678525870", "14739800 52 18340468024558937680", "15048467 5 18335139795210198412", "1601671 61 17894634755525175894", "17834072 33 18131068246661853391", "17844677 252 18272940414000518881", "17959699 21 18413671300822301584", "19784866 170 17821447945681269930", "21033648 29 18340201998299879179", "221357 26 17988925561066505856", "22289505 5 18202286888349197112", "23227448 37 17986947651211381812", "23402655 69 18201722851442015290", "23557571 272 18131358484062645425", "23559900 14 18343580758882655403", "3472631 163 17986394387338316553", "34797466 226 17846787316403499407", "350125 39 18041838377680803810", "3545911 37 18408044000918122147", "4073 2 18259992603990869986", "441001 317 18411139134634575859", "474 4 17968101936117515355", "5104073 3 18187367580248079907", "542803 24 17704073971757575507", "59755656 520 18186515540541839634", "633830 44 18413101766963817630", "6442390 28 18335700563800697034" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42429, 10, -2 }, { 1376, 10, -2 }, { 216, 10, -2 }, { 105, 10, -2 }, { 163, 10, -2 }, { 46, 10, -2 }, { 27, 10, -2 }, { 552, 10, -2 }, { 97, 10, -2 }, { 23, 10, -2 }, { -52, 10, -2 }, { -49, 10, -2 }, { 14, 10, -2 }, { 4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 919356, 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 { 2305, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 124, 141, 16, 90, 148, 50, 70, 80, 58, 32, 18, 109, 139, 20, 14, 36, 97, 52, 17, 132, 87, 47, 113, 63, 2, 99, 34, 154, 150, 13, 54, 144, 137, 72, 15, 68, 133, 53, 37, 59, 66, 4, 57, 138, 111, 31, 19, 27, 146, 135, 94, 153, 64, 6, 65, 43, 55, 35, 142, 24, 48, 29, 40, 3, 136, 56, 62, 143, 140, 75, 102, 26, 152, 89, 134, 130, 93, 5, 44, 84, 51, 118, 46, 115, 33, 147, 61, 22, 126, 45, 100, 105, 98, 60, 30, 151, 119, 149, 12, 114, 92, 101, 28, 95, 116, 110, 39, 41, 21, 10, 145, 76, 49, 103, 23, 96, 8, 107, 42, 38, 9, 129, 67, 106, 112, 83, 91, 25, 81, 104, 11, 78, 108, 120, 131, 7, 86, 121, 79, 88, 71, 74, 122, 117, 128, 85, 77, 127, 123, 69, 82, 125, 73 } } } } }, 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 { "32", "1 -0.53", "10 0.08", "11 -0.15", "12 -0.18", "13 -0.15", "14 0.08", "15 0.47", "16 0.14", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.53", "20 -0.15", "21 0.08", "22 0.49", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.57", "31 0.15", "32 0.15", "33 0.45", "34 0.45", "35 0.45", "4 -0.53", "5 -0.56", "6 0.03", "7 -0.14", "8 -0.15", "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 { 3, 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 { "7", "1 1 donor", "1 2 donor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "6 6 7 8 10 11 13 rings", "6 9 17 18 19 20 21 rings" } } }, count { heavy-atom 22, 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 78 } } }