PC-Compound ::= { id { id cid 53377422 }, 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, 58, 59, 60, 61, 62, 63 }, element { f, f, o, o, o, o, n, n, 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, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 33, 34 }, aid2 { 35, 35, 25, 26, 32, 35, 33, 35, 13, 24, 26, 16, 25, 58, 10, 11, 27, 28, 12, 28, 14, 15, 36, 17, 37, 38, 18, 39, 40, 20, 21, 41, 19, 43, 44, 19, 42, 45, 46, 47, 22, 50, 51, 23, 48, 49, 23, 52, 53, 54, 55, 25, 56, 57, 27, 59, 60, 29, 30, 31, 32, 61, 34, 62, 33, 34, 63 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { -75067, 10, -4 }, { -75412, 10, -4 }, { 33449, 10, -4 }, { 8902, 10, -4 }, { -55888, 10, -4 }, { -74506, 10, -4 }, { 30378, 10, -4 }, { 49718, 10, -4 }, { -2919, 10, -4 }, { -12396, 10, -4 }, { -726, 10, -3 }, { -20493, 10, -4 }, { 35828, 10, -4 }, { 29323, 10, -4 }, { 34202, 10, -4 }, { 51958, 10, -4 }, { 34555, 10, -4 }, { 39413, 10, -4 }, { 32943, 10, -4 }, { 43233, 10, -4 }, { 66072, 10, -4 }, { 50714, 10, -4 }, { 65437, 10, -4 }, { 39993, 10, -4 }, { 40585, 10, -4 }, { 167, 10, -2 }, { 11782, 10, -4 }, { -23238, 10, -4 }, { -36631, 10, -4 }, { -38802, 10, -4 }, { -47472, 10, -4 }, { -51868, 10, -4 }, { -6249, 10, -3 }, { -60612, 10, -4 }, { -70133, 10, -4 }, { 46572, 10, -4 }, { 18431, 10, -4 }, { 31342, 10, -4 }, { 39644, 10, -4 }, { 23789, 10, -4 }, { 49981, 10, -4 }, { 50293, 10, -4 }, { 29241, 10, -4 }, { 45156, 10, -4 }, { 37498, 10, -4 }, { 37401, 10, -4 }, { 22271, 10, -4 }, { 68625, 10, -4 }, { 73708, 10, -4 }, { 33038, 10, -4 }, { 42589, 10, -4 }, { 49201, 10, -4 }, { 47086, 10, -4 }, { 69116, 10, -4 }, { 71692, 10, -4 }, { 49896, 10, -4 }, { 36943, 10, -4 }, { 54701, 10, -4 }, { 16868, 10, -4 }, { 13066, 10, -4 }, { -30704, 10, -4 }, { -45916, 10, -4 }, { -68996, 10, -4 } }, y { { -19475, 10, -4 }, { 2041, 10, -4 }, { -6546, 10, -4 }, { 21665, 10, -4 }, { -7601, 10, -4 }, { -5098, 10, -4 }, { 12935, 10, -4 }, { -17633, 10, -4 }, { 27, 10, -3 }, { -1626, 10, -4 }, { 2525, 10, -4 }, { 2114, 10, -4 }, { 24534, 10, -4 }, { 26487, 10, -4 }, { 3698, 10, -3 }, { -2857, 10, -3 }, { 3902, 10, -3 }, { 49506, 10, -4 }, { 51412, 10, -4 }, { -40591, 10, -4 }, { -34191, 10, -4 }, { -47728, 10, -4 }, { -43951, 10, -4 }, { 2296, 10, -4 }, { -7468, 10, -4 }, { 12467, 10, -4 }, { -122, 10, -4 }, { -381, 10, -4 }, { -154, 10, -3 }, { -411, 10, -3 }, { -78, 10, -4 }, { -5144, 10, -4 }, { -3714, 10, -4 }, { -117, 10, -3 }, { -7515, 10, -4 }, { 22987, 10, -4 }, { 27321, 10, -4 }, { 17821, 10, -4 }, { 35589, 10, -4 }, { 38846, 10, -4 }, { -2504, 10, -3 }, { 48753, 10, -4 }, { 40476, 10, -4 }, { 37658, 10, -4 }, { 58302, 10, -4 }, { 60077, 10, -4 }, { 536, 10, -2 }, { -39731, 10, -4 }, { -2649, 10, -3 }, { -37909, 10, -4 }, { -47249, 10, -4 }, { -58561, 10, -4 }, { -443, 10, -2 }, { -39194, 10, -4 }, { -52746, 10, -4 }, { 6561, 10, -4 }, { -3144, 10, -4 }, { -17717, 10, -4 }, { -148, 10, -3 }, { -8922, 10, -4 }, { -5298, 10, -4 }, { 1925, 10, -4 }, { -51, 10, -4 } }, z { { -21693, 10, -4 }, { -25664, 10, -4 }, { -14165, 10, -4 }, { 4852, 10, -4 }, { -1934, 10, -3 }, { -4164, 10, -4 }, { 4292, 10, -4 }, { -1813, 10, -4 }, { 17858, 10, -4 }, { 8569, 10, -4 }, { 30335, 10, -4 }, { 29382, 10, -4 }, { -234, 10, -3 }, { -1606, 10, -3 }, { 6417, 10, -4 }, { -10943, 10, -4 }, { -23029, 10, -4 }, { -582, 10, -4 }, { -14271, 10, -4 }, { -7566, 10, -4 }, { -9727, 10, -4 }, { 366, 10, -3 }, { 201, 10, -3 }, { 7345, 10, -4 }, { -4209, 10, -4 }, { 7481, 10, -4 }, { 14472, 10, -4 }, { 16264, 10, -4 }, { 11303, 10, -4 }, { -2255, 10, -4 }, { 2014, 10, -3 }, { -6564, 10, -4 }, { 2095, 10, -4 }, { 15525, 10, -4 }, { -17614, 10, -4 }, { -4013, 10, -4 }, { -15479, 10, -4 }, { -22456, 10, -4 }, { 15845, 10, -4 }, { 9205, 10, -4 }, { -21122, 10, -4 }, { -1769, 10, -4 }, { -32503, 10, -4 }, { -25503, 10, -4 }, { 5667, 10, -4 }, { -19283, 10, -4 }, { -12984, 10, -4 }, { -18846, 10, -4 }, { -8236, 10, -4 }, { -4617, 10, -4 }, { -16261, 10, -4 }, { 3228, 10, -4 }, { 13421, 10, -4 }, { 11174, 10, -4 }, { 163, 10, -4 }, { 9267, 10, -4 }, { 16319, 10, -4 }, { 7044, 10, -4 }, { 24059, 10, -4 }, { 8107, 10, -4 }, { -9381, 10, -4 }, { 30718, 10, -4 }, { 22305, 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 "032E798E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 650283, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5598, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10554248 39 18409449224017843977", "10622 236 18129948875110484834", "11017883 126 18341608226549009774", "11135609 149 18337942386557977332", "11331351 85 18053958246993276664", "11505856 67 16458564032033135276", "11720765 8 18335989692683494204", "12166972 35 18271807882759396050", "12440610 7 17606974063799286586", "14068700 675 18058452006786930378", "15320294 125 17274813606750197655", "15324884 4 17315098750718917552", "15350500 16 18264764356081659426", "15419009 47 17905327329680075821", "15968369 26 18116727381932985994", "19304671 126 17967806168165377333", "19311894 1 17975129838476175524", "19315092 285 17631731565775213202", "21033648 29 16443619220742910153", "21304303 282 17336180942117281308", "21585483 132 18130493159659355407", "21968339 14 18268994361432785232", "23522609 53 17558859345390668273", "23559900 14 18336558182922954762", "23569914 152 17831835981823057647", "3004659 81 17489317381599279428", "32027 91 18334866004041289786", "376196 1 17537446498015687696", "44317340 157 18263093256966697433", "50009960 94 15480948377927241895", "504843 32 17545895184265980872", "5223283 242 18188778240829112405", "5874358 3 16701151142216255695", "59025328 239 18267034851913350922", "59682541 52 18411698816075946677", "60123966 16 18040719216208370644", "6697151 62 18334017160027316106", "70251023 43 18409733932931011328", "96874 4 17917705743307715535" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65237, 10, -2 }, { 2101, 10, -2 }, { 642, 10, -2 }, { 243, 10, -2 }, { 3421, 10, -2 }, { 315, 10, -2 }, { -18, 10, -2 }, { -182, 10, -1 }, { 1117, 10, -2 }, { -2225, 10, -2 }, { 284, 10, -2 }, { 398, 10, -2 }, { 43, 10, -2 }, { -15, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1403191, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3606, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 69, 67, 108, 103, 30, 97, 52, 124, 49, 66, 25, 57, 120, 35, 54, 121, 36, 61, 23, 70, 33, 93, 60, 28, 55, 104, 13, 78, 7, 109, 34, 47, 32, 42, 17, 115, 39, 6, 87, 92, 96, 80, 46, 102, 19, 2, 68, 116, 40, 12, 83, 76, 65, 117, 4, 26, 3, 77, 101, 99, 63, 107, 62, 9, 111, 21, 16, 100, 10, 14, 91, 50, 43, 114, 84, 24, 94, 41, 106, 64, 5, 95, 75, 59, 85, 11, 90, 45, 58, 105, 73, 113, 123, 82, 20, 122, 38, 44, 112, 18, 119, 110, 27, 72, 71, 48, 37, 29, 89, 53, 125, 86, 88, 81, 15, 98, 79, 118, 31, 8, 56, 51, 74, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "30", "1 -0.34", "10 -0.71", "11 -0.42", "12 -0.23", "13 0.3", "16 0.3", "2 -0.34", "24 0.36", "25 0.57", "26 0.57", "27 0.32", "28 0.46", "29 0.05", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.08", "33 0.08", "34 -0.15", "35 1.24", "4 -0.57", "5 -0.36", "58 0.37", "6 -0.36", "61 0.15", "62 0.15", "63 0.15", "7 -0.66", "8 -0.73", "9 0.58" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 118, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "11", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "3 10 12 28 cation", "5 16 20 21 22 23 rings", "5 5 6 32 33 35 rings", "5 9 10 11 12 28 rings", "6 13 14 15 17 18 19 rings", "6 29 30 31 32 33 34 rings" } } }, count { heavy-atom 35, 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 2 } }