PC-Compounds ::= { { id { id cid 5289155 }, 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, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96 }, element { o, o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 22, 23, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 32, 33, 34, 34, 35, 36, 36, 37, 37, 37, 38, 38, 39, 39, 39, 40, 40, 41, 41, 42, 42, 42, 43, 43, 44, 44, 45, 45, 46 }, aid2 { 8, 9, 13, 62, 21, 22, 21, 26, 35, 24, 80, 35, 9, 10, 15, 11, 14, 12, 16, 17, 13, 47, 48, 13, 49, 50, 51, 52, 53, 54, 18, 55, 56, 57, 58, 59, 60, 61, 19, 63, 20, 21, 22, 64, 31, 25, 28, 29, 30, 27, 28, 32, 26, 65, 66, 27, 67, 68, 69, 33, 70, 71, 72, 73, 74, 75, 34, 76, 77, 78, 79, 36, 37, 38, 39, 40, 81, 82, 83, 84, 41, 85, 86, 87, 88, 42, 43, 44, 92, 89, 90, 91, 45, 93, 46, 94, 46, 95, 96 }, order { single, single, single, single, single, single, double, 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, double, single, single, single, double, 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, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 1, top 10, bottom 9, below 15, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 8, bottom 11, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 12, bottom 11, below 51, parity counterclockwise, type tetrahedral }, tetrahedral { center 24, above 6, top 28, bottom 27, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 5, top 25, bottom 27, below 67, parity clockwise, type tetrahedral }, planar { left 15, ltop 8, lbottom 55, right 18, rtop 63, rbottom 19, parity opposite, type planar }, planar { left 22, ltop 3, lbottom 20, right 31, rtop 34, rbottom 76, parity same, type planar }, planar { left 34, ltop 31, lbottom 37, right 38, rtop 85, rbottom 41, parity opposite, type planar }, planar { left 40, ltop 36, lbottom 42, right 43, rtop 93, rbottom 45, parity opposite, type planar }, planar { left 41, ltop 38, lbottom 92, right 44, rtop 94, rbottom 46, parity opposite, type planar }, planar { left 45, ltop 43, lbottom 95, right 46, rtop 96, rbottom 44, 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, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96 }, conformers { { x { { 1014, 10, -2 }, { 120651, 10, -4 }, { 35064, 10, -4 }, { 44638, 10, -4 }, { -103195, 10, -4 }, { -9818, 10, -3 }, { -117749, 10, -4 }, { 9575, 10, -3 }, { 106504, 10, -4 }, { 98927, 10, -4 }, { 120924, 10, -4 }, { 114188, 10, -4 }, { 123017, 10, -4 }, { 10294, 10, -3 }, { 82172, 10, -4 }, { 93365, 10, -4 }, { 91771, 10, -4 }, { 713, 10, -2 }, { 58342, 10, -4 }, { 5496, 10, -3 }, { 45659, 10, -4 }, { 40832, 10, -4 }, { -73786, 10, -4 }, { -96271, 10, -4 }, { -81985, 10, -4 }, { -96631, 10, -4 }, { -103282, 10, -4 }, { -81169, 10, -4 }, { -71112, 10, -4 }, { -60029, 10, -4 }, { 33668, 10, -4 }, { -103243, 10, -4 }, { -74582, 10, -4 }, { 19102, 10, -4 }, { -11364, 10, -3 }, { -68115, 10, -4 }, { 13753, 10, -4 }, { 11471, 10, -4 }, { -119539, 10, -4 }, { -53569, 10, -4 }, { -3012, 10, -4 }, { -48127, 10, -4 }, { -46022, 10, -4 }, { -10577, 10, -4 }, { -31554, 10, -4 }, { -25029, 10, -4 }, { 126169, 10, -4 }, { 1255, 10, -2 }, { 116316, 10, -4 }, { 117196, 10, -4 }, { 133521, 10, -4 }, { 93518, 10, -4 }, { 102135, 10, -4 }, { 110686, 10, -4 }, { 81122, 10, -4 }, { 8241, 10, -3 }, { 9689, 10, -3 }, { 96371, 10, -4 }, { 94566, 10, -4 }, { 94422, 10, -4 }, { 80868, 10, -4 }, { 12675, 10, -3 }, { 72168, 10, -4 }, { 61709, 10, -4 }, { -77448, 10, -4 }, { -81546, 10, -4 }, { -97097, 10, -4 }, { -113792, 10, -4 }, { -103487, 10, -4 }, { -65276, 10, -4 }, { -80303, 10, -4 }, { -65429, 10, -4 }, { -52246, 10, -4 }, { -60503, 10, -4 }, { -56498, 10, -4 }, { 38926, 10, -4 }, { -114019, 10, -4 }, { -99608, 10, -4 }, { -101841, 10, -4 }, { -10774, 10, -3 }, { -73767, 10, -4 }, { 1827, 10, -3 }, { 2938, 10, -4 }, { 1631, 10, -3 }, { 16198, 10, -4 }, { -111996, 10, -4 }, { -127885, 10, -4 }, { -123303, 10, -4 }, { -51195, 10, -4 }, { -52097, 10, -4 }, { -37244, 10, -4 }, { -8372, 10, -4 }, { -50997, 10, -4 }, { -5365, 10, -4 }, { -25824, 10, -4 }, { -30527, 10, -4 } }, y { { -10319, 10, -4 }, { 23604, 10, -4 }, { -1833, 10, -4 }, { 61, 10, -4 }, { 29149, 10, -4 }, { -9212, 10, -4 }, { 29355, 10, -4 }, { 2285, 10, -4 }, { -4265, 10, -4 }, { 13872, 10, -4 }, { -434, 10, -4 }, { 15067, 10, -4 }, { 13187, 10, -4 }, { -12284, 10, -4 }, { 2248, 10, -4 }, { 26812, 10, -4 }, { 11807, 10, -4 }, { -3539, 10, -4 }, { -3339, 10, -4 }, { -4681, 10, -4 }, { -1521, 10, -4 }, { -3806, 10, -4 }, { 5805, 10, -4 }, { -7807, 10, -4 }, { 18139, 10, -4 }, { 17679, 10, -4 }, { 5058, 10, -4 }, { -7271, 10, -4 }, { 6374, 10, -4 }, { 6774, 10, -4 }, { -4695, 10, -4 }, { -19834, 10, -4 }, { -17953, 10, -4 }, { -38, 10, -2 }, { 33957, 10, -4 }, { -28614, 10, -4 }, { 3832, 10, -4 }, { -9809, 10, -4 }, { 45942, 10, -4 }, { -29454, 10, -4 }, { -10199, 10, -4 }, { -37102, 10, -4 }, { -23425, 10, -4 }, { -16183, 10, -4 }, { -22977, 10, -4 }, { -16648, 10, -4 }, { -8118, 10, -4 }, { -325, 10, -4 }, { 24842, 10, -4 }, { 7507, 10, -4 }, { 14073, 10, -4 }, { -17766, 10, -4 }, { -5754, 10, -4 }, { -19751, 10, -4 }, { 7408, 10, -4 }, { 27201, 10, -4 }, { 35627, 10, -4 }, { 27978, 10, -4 }, { 2249, 10, -4 }, { 19768, 10, -4 }, { 11891, 10, -4 }, { 22307, 10, -4 }, { -8551, 10, -4 }, { -623, 10, -3 }, { 27379, 10, -4 }, { 19117, 10, -4 }, { 17833, 10, -4 }, { 5014, 10, -4 }, { 5521, 10, -4 }, { 15286, 10, -4 }, { 6748, 10, -4 }, { -2367, 10, -4 }, { 1202, 10, -4 }, { 3586, 10, -4 }, { 1717, 10, -3 }, { -6029, 10, -4 }, { -19661, 10, -4 }, { -29333, 10, -4 }, { -19891, 10, -4 }, { -9192, 10, -4 }, { -37188, 10, -4 }, { 13811, 10, -4 }, { 5279, 10, -4 }, { -14, 10, -2 }, { -15466, 10, -4 }, { 53805, 10, -4 }, { 49748, 10, -4 }, { 43128, 10, -4 }, { -47603, 10, -4 }, { -32908, 10, -4 }, { -36921, 10, -4 }, { -5093, 10, -4 }, { -18745, 10, -4 }, { -21364, 10, -4 }, { -27957, 10, -4 }, { -11557, 10, -4 } }, z { { 9306, 10, -4 }, { -442, 10, -3 }, { -2101, 10, -4 }, { 18703, 10, -4 }, { 6534, 10, -4 }, { -12198, 10, -4 }, { -11406, 10, -4 }, { 5572, 10, -4 }, { -272, 10, -3 }, { 14733, 10, -4 }, { -1638, 10, -4 }, { 1736, 10, -3 }, { 4975, 10, -4 }, { -14809, 10, -4 }, { -178, 10, -4 }, { 8444, 10, -4 }, { 28234, 10, -4 }, { 5288, 10, -4 }, { -615, 10, -4 }, { -13379, 10, -4 }, { 664, 10, -3 }, { -14567, 10, -4 }, { 944, 10, -4 }, { 1928, 10, -4 }, { 5417, 10, -4 }, { 1191, 10, -4 }, { 6615, 10, -4 }, { 4573, 10, -4 }, { -14243, 10, -4 }, { 8028, 10, -4 }, { -25849, 10, -4 }, { 8551, 10, -4 }, { 8328, 10, -4 }, { -27146, 10, -4 }, { -838, 10, -4 }, { 12069, 10, -4 }, { -3901, 10, -3 }, { -1775, 10, -3 }, { 5954, 10, -4 }, { 13242, 10, -4 }, { -17055, 10, -4 }, { 25064, 10, -4 }, { 3811, 10, -4 }, { -7695, 10, -4 }, { 3004, 10, -4 }, { -6888, 10, -4 }, { 4182, 10, -4 }, { -11607, 10, -4 }, { 21877, 10, -4 }, { 24744, 10, -4 }, { 7989, 10, -4 }, { -13758, 10, -4 }, { -23561, 10, -4 }, { -16891, 10, -4 }, { -9711, 10, -4 }, { 8692, 10, -4 }, { 13926, 10, -4 }, { -2018, 10, -4 }, { 32812, 10, -4 }, { 35289, 10, -4 }, { 27251, 10, -4 }, { -1188, 10, -3 }, { 1489, 10, -3 }, { -21661, 10, -4 }, { 1576, 10, -4 }, { 16366, 10, -4 }, { -9763, 10, -4 }, { 3436, 10, -4 }, { 17593, 10, -4 }, { -16839, 10, -4 }, { -20154, 10, -4 }, { -17625, 10, -4 }, { 2868, 10, -4 }, { 185, 10, -2 }, { 8074, 10, -4 }, { -35296, 10, -4 }, { 652, 10, -3 }, { 4456, 10, -4 }, { 19415, 10, -4 }, { -13979, 10, -4 }, { 15609, 10, -4 }, { -39376, 10, -4 }, { -38913, 10, -4 }, { -48289, 10, -4 }, { -9734, 10, -4 }, { 6804, 10, -4 }, { -5, 10, -4 }, { 15821, 10, -4 }, { 24471, 10, -4 }, { 34377, 10, -4 }, { 25867, 10, -4 }, { -25009, 10, -4 }, { -4676, 10, -4 }, { 359, 10, -4 }, { 10754, 10, -4 }, { -14767, 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 "0050B4C300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1207315, 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 { 71049, 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 { "10533779 1 18262236601004220517", "11050421 43 18341334418115666169", "11061554 47 18272936007944334793", "11410812 94 18131346437191791903", "131241 285 16630525154749932736", "13553643 46 18202570575044499569", "15065858 18 18202285801126775295", "15247644 1 10737276940932044504", "15890870 6 16773798113014626590", "20105231 36 11602825705224438635", "21362267 2 17202753921928451192", "21362267 313 18408881812100214018", "23729398 52 15430894266598667718", "306946 40 18060419101824029759", "4516262 110 16845578608373537462", "4756326 101 18131070420490558679", "6673363 416 12247689270473552627" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 90557, 10, -2 }, { 649, 10, -1 }, { 361, 10, -2 }, { 239, 10, -2 }, { 3078, 10, -2 }, { 214, 10, -2 }, { -135, 10, -2 }, { 4745, 10, -2 }, { 2057, 10, -2 }, { -1529, 10, -2 }, { 172, 10, -2 }, { 331, 10, -2 }, { -5, 10, -1 }, { 518, 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 { 1899138, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 5115, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 107, 13, 36, 58, 53, 103, 90, 10, 87, 100, 78, 12, 23, 104, 54, 35, 115, 55, 17, 61, 91, 74, 105, 59, 102, 18, 45, 99, 28, 4, 49, 110, 22, 81, 92, 29, 106, 68, 109, 117, 66, 2, 111, 14, 31, 5, 52, 96, 57, 95, 33, 24, 67, 80, 46, 72, 86, 41, 32, 84, 19, 50, 37, 85, 3, 25, 43, 27, 64, 113, 88, 7, 76, 34, 44, 51, 60, 40, 62, 82, 30, 77, 98, 83, 79, 112, 65, 56, 101, 108, 26, 75, 70, 21, 71, 8, 15, 39, 94, 42, 9, 97, 63, 116, 89, 20, 93, 38, 114, 16, 48, 69, 6, 11, 73, 47 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "51", "1 -0.3", "10 0.09", "11 0.09", "13 0.28", "14 0.09", "15 -0.19", "18 -0.15", "19 0.01", "2 -0.68", "20 -0.15", "21 0.71", "22 0.08", "23 0.14", "24 0.42", "26 0.28", "28 -0.21", "3 -0.23", "31 -0.15", "33 -0.13", "34 -0.14", "35 0.66", "36 -0.09", "37 0.14", "38 -0.15", "39 0.06", "4 -0.57", "40 -0.14", "41 -0.15", "42 0.14", "43 -0.15", "44 -0.15", "45 -0.15", "46 -0.15", "5 -0.43", "55 0.15", "6 -0.68", "62 0.4", "63 0.15", "64 0.15", "7 -0.57", "76 0.15", "8 0.09", "80 0.4", "81 0.15", "85 0.15", "9 -0.04", "92 0.15", "93 0.15", "94 0.15", "95 0.15", "96 0.15" } }, { 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 { "14", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 37 hydrophobe", "1 4 acceptor", "1 42 hydrophobe", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "3 10 16 17 hydrophobe", "3 23 29 30 hydrophobe", "5 3 19 20 21 22 rings", "6 23 24 25 26 27 28 rings", "7 1 8 9 10 11 12 13 rings" } } }, count { heavy-atom 46, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 6, bond-chiral-def 6, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }