PC-Compounds ::= { { id { id cid 61131057 }, 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 }, element { s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 14, 15, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 2, 3, 6, 10, 16, 9, 16, 26, 32, 33, 17, 20, 9, 11, 12, 22, 23, 11, 13, 24, 15, 25, 15, 27, 16, 17, 28, 29, 30, 18, 19, 31, 21, 34, 21, 35, 36 }, order { double, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 38784, 10, -4 }, { 35722, 10, -4 }, { 52484, 10, -4 }, { -12934, 10, -4 }, { -556, 10, -3 }, { 28646, 10, -4 }, { -46227, 10, -4 }, { 1804, 10, -3 }, { 6978, 10, -4 }, { 33004, 10, -4 }, { 22654, 10, -4 }, { 23774, 10, -4 }, { 38737, 10, -4 }, { -26889, 10, -4 }, { 34121, 10, -4 }, { -14587, 10, -4 }, { -36707, 10, -4 }, { -35556, 10, -4 }, { -44769, 10, -4 }, { -55006, 10, -4 }, { -5471, 10, -3 }, { 5716, 10, -4 }, { 935, 10, -3 }, { 1808, 10, -3 }, { 20262, 10, -4 }, { -772, 10, -3 }, { 46762, 10, -4 }, { -3184, 10, -3 }, { -23763, 10, -4 }, { 38573, 10, -4 }, { -2775, 10, -3 }, { 21418, 10, -4 }, { 32881, 10, -4 }, { -442, 10, -2 }, { -6256, 10, -3 }, { -61996, 10, -4 } }, y { { 18366, 10, -4 }, { 20675, 10, -4 }, { 19759, 10, -4 }, { -1672, 10, -4 }, { -22115, 10, -4 }, { 28261, 10, -4 }, { -311, 10, -3 }, { -16111, 10, -4 }, { -22422, 10, -4 }, { 248, 10, -3 }, { -3418, 10, -4 }, { -22908, 10, -4 }, { -4317, 10, -4 }, { -1385, 10, -3 }, { -17009, 10, -4 }, { -11616, 10, -4 }, { -2446, 10, -4 }, { 7949, 10, -4 }, { 18333, 10, -4 }, { 7161, 10, -4 }, { 18008, 10, -4 }, { -17542, 10, -4 }, { -32927, 10, -4 }, { 1848, 10, -4 }, { -328, 10, -2 }, { -2987, 10, -3 }, { 11, 10, -3 }, { -23012, 10, -4 }, { -15629, 10, -4 }, { -22294, 10, -4 }, { 8122, 10, -4 }, { 33743, 10, -4 }, { 33101, 10, -4 }, { 26667, 10, -4 }, { 6432, 10, -4 }, { 25993, 10, -4 } }, z { { 3576, 10, -4 }, { 17624, 10, -4 }, { -1161, 10, -4 }, { 11827, 10, -4 }, { 3651, 10, -4 }, { -5976, 10, -4 }, { 6357, 10, -4 }, { 2984, 10, -4 }, { 10745, 10, -4 }, { -787, 10, -4 }, { 6472, 10, -4 }, { -7765, 10, -4 }, { -11536, 10, -4 }, { -3777, 10, -4 }, { -15026, 10, -4 }, { 4807, 10, -4 }, { -3216, 10, -4 }, { -12305, 10, -4 }, { -11514, 10, -4 }, { 6819, 10, -4 }, { -1798, 10, -4 }, { 20483, 10, -4 }, { 12789, 10, -4 }, { 14808, 10, -4 }, { -10581, 10, -4 }, { -2548, 10, -4 }, { -1737, 10, -3 }, { -322, 10, -4 }, { -14139, 10, -4 }, { -23405, 10, -4 }, { -19834, 10, -4 }, { -1155, 10, -4 }, { -13986, 10, -4 }, { -18452, 10, -4 }, { 14573, 10, -4 }, { -994, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03A4C93100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 28713, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40615, 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 18334857182388894725", "11069576 57 15625393298815628166", "11595378 159 15719389491227924781", "11720765 8 17914616060515891326", "11796584 16 12535333568530357911", "12633257 1 15140967278657366951", "12730499 353 18337966626768437707", "12769317 202 18342450465477678024", "12788726 201 16199883773542424299", "12892183 10 11746937598433345911", "12925494 130 18045216034710791013", "13103583 49 11531302408917488662", "13402501 40 18334293175863547468", "1420 369 9511454537804686807", "14251757 17 18337105670788641105", "14251764 30 11819813161130713744", "14251764 38 18191585469886814452", "14528608 73 18409726223854916583", "14848178 5 9943516406568098693", "14848178 96 18410853265479332713", "15081414 286 18412553110461493456", "15210252 30 18335145306118281316", "15342816 4 13326571826554803006", "17093844 170 18408884040734520508", "17844677 252 18340495469774387611", "17868525 174 16883554446995225987", "17959699 21 18413108346832330273", "18186145 218 18412825755259548723", "193927 3 11743829296810684807", "19752476 56 18342172246080623464", "21033648 29 18186528704120008555", "21475661 188 18335138734833350380", "21864079 5 18335691733273797615", "22289505 5 18343305834290233756", "22956985 138 8342888198169083254", "23227448 37 18337953493153630783", "23559900 14 18059853922588227906", "2838139 119 18267579298989586972", "3009799 131 18271815580163996518", "341906 21 17022621957734454287", "34797466 226 18272373036711360127", "376196 1 18127685140336979978", "474 4 18336830891464913378", "495365 180 18202560692282325522", "5104073 3 17968097474242653011", "574716 61 17775275076138862797", "633830 44 18341608171141553095", "7808743 9 17677911182584498798", "960060 61 16272204167717641919" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40347, 10, -2 }, { 1276, 10, -2 }, { 298, 10, -2 }, { 129, 10, -2 }, { 1079, 10, -2 }, { 74, 10, -2 }, { 4, 10, -2 }, { 835, 10, -2 }, { 14, 10, -1 }, { -278, 10, -2 }, { -4, 10, -2 }, { -43, 10, -2 }, { 3, 10, -2 }, { 157, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 839662, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2298, 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, 94, 158, 148, 9, 169, 20, 133, 104, 151, 136, 78, 164, 37, 140, 28, 63, 156, 68, 81, 161, 150, 57, 5, 60, 17, 25, 80, 173, 118, 46, 88, 162, 144, 130, 155, 115, 127, 53, 52, 41, 179, 110, 32, 14, 92, 175, 10, 34, 54, 125, 31, 85, 111, 187, 6, 23, 181, 135, 157, 47, 18, 99, 12, 82, 11, 159, 153, 59, 132, 91, 189, 137, 19, 30, 15, 174, 119, 180, 106, 108, 26, 168, 196, 131, 128, 96, 97, 120, 93, 103, 100, 27, 67, 21, 142, 7, 163, 72, 183, 90, 61, 33, 45, 50, 79, 113, 176, 107, 109, 146, 195, 114, 55, 121, 24, 171, 147, 139, 36, 123, 22, 35, 166, 39, 191, 116, 124, 64, 98, 134, 87, 89, 76, 3, 165, 105, 101, 16, 149, 182, 138, 170, 40, 190, 51, 73, 117, 178, 86, 129, 152, 69, 48, 194, 4, 122, 62, 188, 160, 56, 42, 167, 112, 71, 193, 2, 126, 154, 172, 13, 143, 141, 84, 145, 70, 43, 83, 184, 8, 95, 44, 185, 74, 38, 77, 102, 49, 66, 58, 192, 75, 29, 177, 186, 65 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 1.45", "10 -0.01", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.2", "15 -0.15", "16 0.57", "17 0.17", "18 -0.15", "19 -0.15", "2 -0.65", "20 0.16", "21 -0.15", "24 0.15", "25 0.15", "26 0.37", "27 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.42", "33 0.42", "34 0.15", "35 0.15", "36 0.15", "4 -0.57", "5 -0.73", "6 -0.98", "7 -0.62", "8 -0.14", "9 0.44" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "6 7 17 18 19 20 21 rings", "6 8 10 11 12 13 15 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 5 } } }