PC-Compounds ::= { { id { id cid 20969756 }, 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, 64, 65, 66 }, element { s, o, o, o, o, o, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 3, 4, 7, 17, 15, 9, 22, 27, 32, 13, 14, 15, 16, 43, 21, 11, 12, 15, 34, 13, 35, 36, 14, 37, 38, 39, 40, 41, 42, 18, 19, 20, 21, 22, 44, 45, 46, 47, 48, 49, 50, 51, 52, 23, 24, 53, 54, 55, 25, 56, 26, 57, 27, 28, 29, 30, 58, 31, 59, 31, 60, 61, 33, 62, 63, 64, 65, 66 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 24, ltop 22, lbottom 56, right 25, rtop 57, rbottom 26, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 3281, 10, -3 }, { -3119, 10, -3 }, { 37566, 10, -4 }, { 375, 10, -2 }, { 39931, 10, -4 }, { -10668, 10, -4 }, { 1567, 10, -3 }, { -3397, 10, -3 }, { 51391, 10, -4 }, { -12599, 10, -4 }, { -5443, 10, -4 }, { -5501, 10, -4 }, { 9354, 10, -4 }, { 9291, 10, -4 }, { -26795, 10, -4 }, { -47951, 10, -4 }, { 38346, 10, -4 }, { -56057, 10, -4 }, { -49779, 10, -4 }, { -52664, 10, -4 }, { 50221, 10, -4 }, { 32243, 10, -4 }, { 60832, 10, -4 }, { 19901, 10, -4 }, { 11567, 10, -4 }, { -1449, 10, -4 }, { -12015, 10, -4 }, { -3104, 10, -4 }, { -24237, 10, -4 }, { -15325, 10, -4 }, { -2589, 10, -3 }, { -19451, 10, -4 }, { -12533, 10, -4 }, { -12684, 10, -4 }, { -10104, 10, -4 }, { -6328, 10, -4 }, { -6581, 10, -4 }, { -9994, 10, -4 }, { 14178, 10, -4 }, { 10629, 10, -4 }, { 10436, 10, -4 }, { 14023, 10, -4 }, { -29486, 10, -4 }, { -66808, 10, -4 }, { -54137, 10, -4 }, { -53853, 10, -4 }, { -60149, 10, -4 }, { -47449, 10, -4 }, { -4336, 10, -3 }, { -46894, 10, -4 }, { -51391, 10, -4 }, { -63246, 10, -4 }, { 57565, 10, -4 }, { 6995, 10, -3 }, { 63509, 10, -4 }, { 16943, 10, -4 }, { 14319, 10, -4 }, { 4949, 10, -4 }, { -32541, 10, -4 }, { -16604, 10, -4 }, { -35399, 10, -4 }, { -22172, 10, -4 }, { -28565, 10, -4 }, { -9655, 10, -4 }, { -3329, 10, -4 }, { -1905, 10, -3 } }, y { { -18728, 10, -4 }, { -19756, 10, -4 }, { -27799, 10, -4 }, { -19257, 10, -4 }, { 18648, 10, -4 }, { 32188, 10, -4 }, { -18821, 10, -4 }, { -18281, 10, -4 }, { 12808, 10, -4 }, { -24418, 10, -4 }, { -27263, 10, -4 }, { -13262, 10, -4 }, { -30205, 10, -4 }, { -16441, 10, -4 }, { -20533, 10, -4 }, { -14627, 10, -4 }, { -3145, 10, -4 }, { -25692, 10, -4 }, { -1426, 10, -4 }, { -12926, 10, -4 }, { -21, 10, -3 }, { 9048, 10, -4 }, { -9507, 10, -4 }, { 12081, 10, -4 }, { 2195, 10, -3 }, { 25095, 10, -4 }, { 30068, 10, -4 }, { 23025, 10, -4 }, { 32969, 10, -4 }, { 25927, 10, -4 }, { 30899, 10, -4 }, { 2497, 10, -3 }, { 22619, 10, -4 }, { -33573, 10, -4 }, { -35772, 10, -4 }, { -18629, 10, -4 }, { -3798, 10, -4 }, { -11686, 10, -4 }, { -31521, 10, -4 }, { -39446, 10, -4 }, { -25379, 10, -4 }, { -81, 10, -2 }, { -19944, 10, -4 }, { -23698, 10, -4 }, { -35434, 10, -4 }, { -2667, 10, -3 }, { 2061, 10, -4 }, { -2237, 10, -4 }, { 6428, 10, -4 }, { -5148, 10, -4 }, { -22209, 10, -4 }, { -10125, 10, -4 }, { -15413, 10, -4 }, { -4169, 10, -4 }, { -1636, 10, -3 }, { 5741, 10, -4 }, { 28065, 10, -4 }, { 19344, 10, -4 }, { 36925, 10, -4 }, { 24357, 10, -4 }, { 33179, 10, -4 }, { 15289, 10, -4 }, { 30845, 10, -4 }, { 32132, 10, -4 }, { 16861, 10, -4 }, { 17187, 10, -4 } }, z { { 4448, 10, -4 }, { 14979, 10, -4 }, { -5762, 10, -4 }, { 18116, 10, -4 }, { -5552, 10, -4 }, { -12547, 10, -4 }, { 4437, 10, -4 }, { -8086, 10, -4 }, { -10812, 10, -4 }, { 773, 10, -4 }, { 13987, 10, -4 }, { -6909, 10, -4 }, { 11737, 10, -4 }, { -8844, 10, -4 }, { 3537, 10, -4 }, { -8163, 10, -4 }, { -1115, 10, -4 }, { -1336, 10, -4 }, { -585, 10, -4 }, { -22651, 10, -4 }, { -8039, 10, -4 }, { 196, 10, -4 }, { -12266, 10, -4 }, { 6393, 10, -4 }, { 2314, 10, -4 }, { 8485, 10, -4 }, { 857, 10, -4 }, { 2218, 10, -3 }, { 6925, 10, -4 }, { 28247, 10, -4 }, { 2062, 10, -3 }, { -21151, 10, -4 }, { -34409, 10, -4 }, { -5291, 10, -4 }, { 19105, 10, -4 }, { 20724, 10, -4 }, { -1474, 10, -4 }, { -16777, 10, -4 }, { 21477, 10, -4 }, { 5982, 10, -4 }, { -15095, 10, -4 }, { -14082, 10, -4 }, { -17046, 10, -4 }, { -2162, 10, -4 }, { -5986, 10, -4 }, { 9336, 10, -4 }, { -1298, 10, -4 }, { 10074, 10, -4 }, { -4742, 10, -4 }, { -27792, 10, -4 }, { -28341, 10, -4 }, { -23116, 10, -4 }, { -20884, 10, -4 }, { -15158, 10, -4 }, { -416, 10, -3 }, { 14703, 10, -4 }, { -6254, 10, -4 }, { 28481, 10, -4 }, { 114, 10, -3 }, { 38917, 10, -4 }, { 25347, 10, -4 }, { -16765, 10, -4 }, { -22698, 10, -4 }, { -39004, 10, -4 }, { -32971, 10, -4 }, { -41309, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "013FF91C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 770469, 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 { 50764, 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 { "10190206 1 18263663886754492244", "10670039 82 18411990135397384918", "1100329 8 17977952285293414906", "11479125 193 15362803795996077580", "11513181 2 17987249849427064551", "12156800 1 17695116271658400077", "12166972 35 18191873538160609319", "12788726 201 18413107260227112978", "13583140 156 16953107401074323328", "13947920 24 18041272283410473644", "14117953 113 16681749962626732445", "14681490 219 18343020038349732223", "14931854 50 18410008857897778007", "150020 26 17615696567073014219", "15210252 30 17898005974256540404", "17138139 8 17985799598270025949", "19311894 1 17982462490627764494", "20764821 26 18191574260301720513", "21641784 216 18261972802988930180", "244849 19 16629952210988336058", "24893992 56 18334855078873635491", "3027735 51 18413113839858326523", "463206 1 17981310210283385592", "469060 322 17894922793043428221", "50150288 127 17702675328468948769" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63868, 10, -2 }, { 1075, 10, -2 }, { 512, 10, -2 }, { 237, 10, -2 }, { 373, 10, -2 }, { 184, 10, -2 }, { -65, 10, -2 }, { -65, 10, -1 }, { -447, 10, -2 }, { -328, 10, -2 }, { 139, 10, -2 }, { -166, 10, -2 }, { 184, 10, -2 }, { -121, 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 { 1322979, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3672, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 144, 165, 149, 159, 22, 59, 126, 97, 153, 170, 20, 106, 7, 154, 49, 124, 160, 76, 121, 123, 164, 138, 117, 88, 17, 61, 136, 163, 52, 81, 145, 172, 118, 82, 25, 131, 56, 157, 86, 162, 125, 122, 46, 119, 83, 146, 102, 179, 19, 70, 171, 51, 37, 128, 79, 69, 18, 87, 36, 180, 152, 8, 66, 21, 167, 141, 62, 98, 28, 75, 132, 2, 155, 111, 12, 175, 64, 90, 108, 92, 3, 16, 168, 5, 150, 115, 68, 169, 11, 113, 112, 134, 137, 40, 148, 23, 95, 173, 63, 129, 116, 158, 93, 44, 71, 9, 58, 133, 177, 147, 91, 161, 120, 96, 35, 166, 84, 48, 65, 104, 156, 41, 103, 151, 53, 140, 6, 14, 80, 45, 72, 74, 135, 24, 4, 30, 32, 107, 109, 105, 50, 178, 143, 33, 54, 60, 31, 176, 55, 114, 78, 13, 29, 85, 89, 34, 101, 73, 139, 38, 94, 27, 10, 42, 43, 142, 39, 100, 47, 99, 15, 110, 174, 130, 26, 67, 57, 77, 127 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 1.5", "10 0.06", "13 0.36", "14 0.36", "15 0.57", "16 0.3", "17 -0.06", "2 -0.57", "21 0.11", "22 0.09", "23 0.18", "24 -0.11", "25 -0.18", "26 0.03", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 0.28", "4 -0.65", "43 0.37", "5 -0.02", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.36", "60 0.15", "61 0.15", "7 -0.85", "8 -0.73", "9 -0.41" } }, { 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 { 102, 10, -1 } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 8 donor", "1 9 acceptor", "4 16 18 19 20 hydrophobe", "5 5 9 17 21 22 rings", "6 26 27 28 29 30 31 rings", "6 7 10 11 12 13 14 rings" } } }, count { heavy-atom 33, 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 2 } } }