PC-Compounds ::= { { id { id cid 25162722 }, 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 }, element { s, s, 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, 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, 2, 3, 3, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 28, 28, 30, 30, 30, 31 }, aid2 { 4, 5, 7, 17, 28, 29, 15, 16, 27, 13, 14, 18, 23, 24, 20, 27, 47, 29, 30, 31, 12, 29, 31, 15, 32, 33, 16, 34, 35, 36, 37, 38, 39, 19, 21, 20, 22, 20, 40, 22, 41, 42, 25, 43, 44, 26, 45, 46, 48, 49, 50, 51, 52, 53, 28, 54, 55, 56, 57, 58, 59 }, order { double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 31035, 10, -4 }, { -39722, 10, -4 }, { 38391, 10, -4 }, { 41506, 10, -4 }, { 25555, 10, -4 }, { -1847, 10, -3 }, { 3592, 10, -3 }, { -13988, 10, -4 }, { -18733, 10, -4 }, { -21563, 10, -4 }, { -25986, 10, -4 }, { -16952, 10, -4 }, { 25517, 10, -4 }, { 42871, 10, -4 }, { 32091, 10, -4 }, { 48711, 10, -4 }, { 17663, 10, -4 }, { -3449, 10, -4 }, { 4715, 10, -4 }, { -5841, 10, -4 }, { 20054, 10, -4 }, { 9499, 10, -4 }, { -13716, 10, -4 }, { -25241, 10, -4 }, { -203, 10, -2 }, { -22404, 10, -4 }, { -24172, 10, -4 }, { -38554, 10, -4 }, { -28627, 10, -4 }, { -21386, 10, -4 }, { -14425, 10, -4 }, { 17825, 10, -4 }, { 20926, 10, -4 }, { 50958, 10, -4 }, { 3572, 10, -3 }, { 39518, 10, -4 }, { 24536, 10, -4 }, { 53363, 10, -4 }, { 56396, 10, -4 }, { 3092, 10, -4 }, { 30054, 10, -4 }, { 11543, 10, -4 }, { -19059, 10, -4 }, { -3501, 10, -4 }, { -34274, 10, -4 }, { -27668, 10, -4 }, { -2529, 10, -3 }, { -14973, 10, -4 }, { -30672, 10, -4 }, { -20326, 10, -4 }, { -13722, 10, -4 }, { -20366, 10, -4 }, { -31006, 10, -4 }, { -44746, 10, -4 }, { -42327, 10, -4 }, { -179, 10, -2 }, { -31498, 10, -4 }, { -14585, 10, -4 }, { -7739, 10, -4 } }, y { { 2961, 10, -4 }, { -21901, 10, -4 }, { -19669, 10, -4 }, { 126, 10, -2 }, { -5188, 10, -4 }, { -3629, 10, -4 }, { -7229, 10, -4 }, { 32035, 10, -4 }, { 7811, 10, -4 }, { -37662, 10, -4 }, { -18699, 10, -4 }, { -25696, 10, -4 }, { -16677, 10, -4 }, { -417, 10, -4 }, { -26588, 10, -4 }, { -11009, 10, -4 }, { 11503, 10, -4 }, { 25023, 10, -4 }, { 6372, 10, -4 }, { 13133, 10, -4 }, { 23393, 10, -4 }, { 30154, 10, -4 }, { 34399, 10, -4 }, { 36808, 10, -4 }, { 22869, 10, -4 }, { 50734, 10, -4 }, { 77, 10, -4 }, { -3849, 10, -4 }, { -26034, 10, -4 }, { -48593, 10, -4 }, { -3703, 10, -3 }, { -11199, 10, -4 }, { -22119, 10, -4 }, { 5942, 10, -4 }, { 5678, 10, -4 }, { -32792, 10, -4 }, { -33266, 10, -4 }, { -6249, 10, -4 }, { -16973, 10, -4 }, { -3077, 10, -4 }, { 27574, 10, -4 }, { 39463, 10, -4 }, { 43672, 10, -4 }, { 35746, 10, -4 }, { 37103, 10, -4 }, { 30473, 10, -4 }, { 11295, 10, -4 }, { 13468, 10, -4 }, { 2149, 10, -3 }, { 2474, 10, -3 }, { 50754, 10, -4 }, { 57754, 10, -4 }, { 54493, 10, -4 }, { 11, 10, -3 }, { 231, 10, -4 }, { -44821, 10, -4 }, { -52653, 10, -4 }, { -56368, 10, -4 }, { -44815, 10, -4 } }, z { { 16992, 10, -4 }, { 12267, 10, -4 }, { -21199, 10, -4 }, { 19628, 10, -4 }, { 27625, 10, -4 }, { 25382, 10, -4 }, { 4129, 10, -4 }, { -9259, 10, -4 }, { 4819, 10, -4 }, { -1765, 10, -4 }, { -11744, 10, -4 }, { -19493, 10, -4 }, { -891, 10, -4 }, { -7184, 10, -4 }, { -10394, 10, -4 }, { -16426, 10, -4 }, { 9252, 10, -4 }, { -2984, 10, -4 }, { 10023, 10, -4 }, { 3906, 10, -4 }, { 2362, 10, -4 }, { -3757, 10, -4 }, { -23543, 10, -4 }, { -1493, 10, -4 }, { -30872, 10, -4 }, { 3798, 10, -4 }, { 15152, 10, -4 }, { 12527, 10, -4 }, { -1167, 10, -4 }, { 7655, 10, -4 }, { -13345, 10, -4 }, { -6419, 10, -4 }, { 7413, 10, -4 }, { -3472, 10, -4 }, { -12797, 10, -4 }, { -5236, 10, -4 }, { -14654, 10, -4 }, { -25114, 10, -4 }, { -11363, 10, -4 }, { 15106, 10, -4 }, { 1631, 10, -4 }, { -8984, 10, -4 }, { -25939, 10, -4 }, { -27279, 10, -4 }, { -7704, 10, -4 }, { 7081, 10, -4 }, { -2129, 10, -4 }, { -29083, 10, -4 }, { -27642, 10, -4 }, { -41656, 10, -4 }, { 10473, 10, -4 }, { -4356, 10, -4 }, { 9428, 10, -4 }, { 20634, 10, -4 }, { 3106, 10, -4 }, { 17301, 10, -4 }, { 8476, 10, -4 }, { 4079, 10, -4 }, { -16737, 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 "017FF3E200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 749052, 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 { 58342, 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 { "107951 10 17391382626740817987", "11014199 57 18123761008453675211", "11069576 57 17121690420603403127", "12160290 23 18114733829116555657", "12403259 327 16558203712159997699", "12422481 6 17845359111810061506", "12553582 1 18336545035511037914", "13583140 156 16630240415382078496", "15484559 13 17103654684817908693", "1813 80 18189053268875185131", "20028762 73 18268137675067108309", "20739085 24 17907013233482184408", "20764821 26 17907295455588246695", "22907989 373 17969222248346168661", "238 59 17477193930100018879", "26353 1 18041562575691019629", "3298306 158 17620194235060346215", "340366 18 18263649635947450139", "35225 105 17897154741449543671", "5080951 261 17971161821507493120", "5283178 26 17843984558116855402", "59444896 2 12478018268646373368", "6287921 2 17842565320950498402" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5923, 10, -1 }, { 773, 10, -2 }, { 66, 10, -1 }, { 247, 10, -2 }, { 665, 10, -2 }, { 102, 10, -2 }, { -53, 10, -2 }, { -481, 10, -2 }, { 38, 10, -2 }, { -693, 10, -2 }, { -245, 10, -2 }, { 28, 10, -2 }, { 28, 10, -2 }, { 2, 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 { 1202807, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3452, 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 { 2, 96, 109, 122, 151, 115, 62, 116, 74, 121, 8, 85, 131, 102, 148, 91, 120, 72, 118, 129, 80, 31, 14, 156, 108, 152, 140, 57, 40, 97, 146, 157, 133, 26, 138, 20, 126, 113, 125, 134, 117, 16, 78, 17, 75, 77, 93, 46, 150, 127, 47, 54, 135, 145, 123, 43, 132, 38, 60, 71, 22, 86, 137, 98, 103, 99, 12, 144, 6, 100, 143, 21, 81, 136, 155, 67, 142, 44, 130, 70, 79, 88, 15, 89, 141, 58, 69, 76, 119, 124, 105, 139, 83, 147, 106, 4, 68, 66, 110, 30, 154, 11, 107, 84, 111, 48, 56, 24, 94, 82, 101, 23, 104, 112, 10, 149, 28, 87, 25, 53, 34, 95, 32, 73, 18, 153, 1, 45, 90, 41, 33, 61, 114, 59, 65, 19, 63, 35, 5, 37, 92, 49, 64, 128, 55, 50, 51, 52, 9, 36, 39, 29, 7, 27, 3, 42, 13 } } } } }, 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 1.45", "10 0.05", "11 -0.34", "12 -0.34", "13 0.36", "14 0.36", "15 0.28", "16 0.28", "17 -0.01", "18 0.1", "19 -0.15", "2 -0.29", "20 0.12", "21 -0.15", "22 -0.15", "23 0.37", "24 0.37", "27 0.57", "28 0.29", "29 0.24", "3 -0.56", "30 0.26", "31 0.04", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "47 0.37", "5 -0.65", "59 0.15", "6 -0.57", "7 -0.85", "8 -0.84", "9 -0.55" } }, { 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 { 112, 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 { "11", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 cation", "1 9 donor", "3 10 11 29 cation", "3 10 12 31 cation", "5 10 11 12 29 31 rings", "6 17 18 19 20 21 22 rings", "6 3 7 13 14 15 16 rings" } } }, count { heavy-atom 31, 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 } } }