PC-Compound ::= { id { id cid 60592246 }, 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 }, element { 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, 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, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 18, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 8, 15, 20, 17, 21, 5, 6, 8, 7, 22, 23, 9, 24, 25, 13, 19, 10, 26, 27, 28, 12, 29, 12, 14, 16, 30, 31, 32, 33, 15, 34, 17, 18, 35, 18, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 8, lbottom 29, right 12, rtop 30, rbottom 11, 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 }, conformers { { x { { 25848, 10, -4 }, { -3724, 10, -3 }, { -5551, 10, -3 }, { 32564, 10, -4 }, { 46732, 10, -4 }, { 295, 10, -2 }, { 52014, 10, -4 }, { 23063, 10, -4 }, { 28295, 10, -4 }, { 8767, 10, -4 }, { -14851, 10, -4 }, { -432, 10, -4 }, { 51824, 10, -4 }, { -19334, 10, -4 }, { -32984, 10, -4 }, { -2402, 10, -3 }, { -42152, 10, -4 }, { -3767, 10, -3 }, { 57014, 10, -4 }, { -27225, 10, -4 }, { -64202, 10, -4 }, { 52177, 10, -4 }, { 48159, 10, -4 }, { 37299, 10, -4 }, { 20217, 10, -4 }, { 25743, 10, -4 }, { 20566, 10, -4 }, { 37716, 10, -4 }, { 6189, 10, -4 }, { 2562, 10, -4 }, { 41546, 10, -4 }, { 56881, 10, -4 }, { 56931, 10, -4 }, { -11996, 10, -4 }, { -20694, 10, -4 }, { -44205, 10, -4 }, { 57441, 10, -4 }, { 6093, 10, -3 }, { -32401, 10, -4 }, { -21733, 10, -4 }, { -20596, 10, -4 }, { -74432, 10, -4 }, { -62431, 10, -4 }, { -63683, 10, -4 } }, y { { -1717, 10, -3 }, { 20408, 10, -4 }, { -516, 10, -4 }, { 4083, 10, -4 }, { 957, 10, -4 }, { 17782, 10, -4 }, { -4417, 10, -4 }, { -5755, 10, -4 }, { 2699, 10, -3 }, { -1671, 10, -4 }, { -809, 10, -3 }, { -1082, 10, -3 }, { -19329, 10, -4 }, { 4996, 10, -4 }, { 7585, 10, -4 }, { -18588, 10, -4 }, { -2913, 10, -4 }, { -15999, 10, -4 }, { 3719, 10, -4 }, { 30553, 10, -4 }, { -11804, 10, -4 }, { 9941, 10, -4 }, { -6434, 10, -4 }, { 21478, 10, -4 }, { 17982, 10, -4 }, { 37124, 10, -4 }, { 23618, 10, -4 }, { 27512, 10, -4 }, { 8536, 10, -4 }, { -21085, 10, -4 }, { -23021, 10, -4 }, { -24273, 10, -4 }, { -22392, 10, -4 }, { 1292, 10, -3 }, { -28845, 10, -4 }, { -24638, 10, -4 }, { 14465, 10, -4 }, { -21, 10, -3 }, { 40108, 10, -4 }, { 3126, 10, -3 }, { 29306, 10, -4 }, { -8065, 10, -4 }, { -18767, 10, -4 }, { -16717, 10, -4 } }, z { { -10753, 10, -4 }, { 3771, 10, -4 }, { 2662, 10, -4 }, { -4164, 10, -4 }, { -5513, 10, -4 }, { -88, 10, -4 }, { 7481, 10, -4 }, { -7053, 10, -4 }, { -12053, 10, -4 }, { -5731, 10, -4 }, { -1017, 10, -4 }, { -2322, 10, -4 }, { 93, 10, -2 }, { 781, 10, -4 }, { 202, 10, -3 }, { -1575, 10, -4 }, { 1463, 10, -4 }, { -333, 10, -4 }, { 16912, 10, -4 }, { 4228, 10, -4 }, { 1983, 10, -4 }, { -8657, 10, -4 }, { -13485, 10, -4 }, { 6631, 10, -4 }, { 5703, 10, -4 }, { -8798, 10, -4 }, { -19027, 10, -4 }, { -17608, 10, -4 }, { -8183, 10, -4 }, { -332, 10, -4 }, { 9875, 10, -4 }, { 944, 10, -4 }, { 18494, 10, -4 }, { 1482, 10, -4 }, { -2983, 10, -4 }, { -863, 10, -4 }, { 15526, 10, -4 }, { 26238, 10, -4 }, { 5586, 10, -4 }, { -5224, 10, -4 }, { 12859, 10, -4 }, { 3117, 10, -4 }, { 10252, 10, -4 }, { -7793, 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 "039C907600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 701217, 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 { 20302, 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 18272362118719721650", "11405975 8 18261675981730151362", "12107183 9 17831575379976124162", "12166972 35 18343586239809824256", "12236239 1 17894631457038011771", "12403260 363 18409450284468558141", "12507557 5 18335697234715590148", "12596602 18 17458630063734305217", "12616971 3 18338515347763797687", "12633257 1 18333452019503553252", "13073987 5 18410569548967309890", "13403585 85 18343576352568112624", "13533116 47 18040150725652218154", "13675066 3 17989487420614828198", "13914758 101 16950834818166898821", "14251764 18 18113898278136872370", "14341114 176 18408604773185850938", "14466204 15 18337386042190482280", "1813 80 16877944893795362574", "20681677 155 10159693590902048373", "21033648 29 17560503037711021746", "21267235 1 18411149042818367511", "21315764 268 18411130355405483256", "21792934 111 18411981361121954601", "21859007 373 17823118052546997621", "2215653 11 12179839520150232603", "23402539 116 18341609339567719655", "23557571 272 17916883347232520852", "23559900 14 18200889361540980006", "3004659 81 18409736192088999108", "345986 75 17605531286085381520", "351380 180 18410012151889533291", "3545911 37 18131638876364992118", "3633792 109 17677034747780392167", "3680242 22 18410863122371034368", "4214541 1 18410858728777739173", "474 4 17750806629888748252", "5104073 3 18265340675655330227", "67856867 119 18338232798971409668", "8509985 295 18334010597491100502", "9709674 26 18341908371854180943", "9981440 41 17323804842913278256" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40958, 10, -2 }, { 1462, 10, -2 }, { 259, 10, -2 }, { 102, 10, -2 }, { 59, 10, -2 }, { 185, 10, -2 }, { -11, 10, -2 }, { -292, 10, -2 }, { -43, 10, -1 }, { 42, 10, -2 }, { 1, 10, -1 }, { -147, 10, -2 }, { 9, 10, -2 }, { -1, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 83032, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2397, 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, 153, 14, 118, 82, 120, 50, 75, 25, 111, 147, 99, 98, 110, 157, 84, 74, 49, 101, 96, 61, 7, 146, 131, 121, 128, 145, 136, 88, 156, 140, 115, 134, 149, 137, 19, 53, 67, 105, 59, 70, 103, 92, 47, 116, 35, 138, 20, 62, 72, 94, 71, 129, 90, 135, 27, 143, 60, 64, 32, 89, 106, 44, 15, 6, 108, 58, 31, 107, 8, 119, 26, 87, 48, 80, 63, 78, 65, 55, 79, 34, 117, 102, 113, 38, 42, 141, 22, 11, 69, 81, 2, 51, 127, 56, 30, 73, 148, 93, 17, 37, 97, 100, 5, 139, 122, 40, 18, 123, 66, 21, 46, 3, 36, 83, 54, 33, 114, 154, 133, 12, 112, 130, 39, 9, 68, 125, 77, 10, 91, 45, 155, 152, 86, 28, 144, 132, 23, 29, 57, 16, 104, 150, 124, 126, 43, 85, 142, 109, 76, 4, 24, 41, 13, 52, 95, 151 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "27", "1 -0.57", "10 -0.14", "11 0.03", "12 -0.18", "13 0.14", "14 -0.15", "15 0.08", "16 -0.15", "17 0.08", "18 -0.15", "19 -0.3", "2 -0.36", "20 0.28", "21 0.28", "29 0.15", "3 -0.36", "30 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.66", "5 0.44", "6 0.3", "7 -0.28", "8 0.62" } }, { 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 { 8, 10, 0 } }, { 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 { "4", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "6 11 14 15 16 17 18 rings" } } }, count { heavy-atom 21, 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 } }