PC-Compounds ::= { { id { id cid 54681727 }, 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 }, element { o, 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, 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, 4, 5, 6, 6, 7, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 18, 18, 18, 19, 20, 20, 20, 21, 22, 22, 22, 23, 24, 24, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 14, 25, 13, 49, 15, 17, 19, 21, 51, 23, 56, 25, 10, 12, 14, 37, 13, 16, 38, 12, 15, 17, 18, 19, 39, 15, 20, 21, 22, 17, 23, 40, 41, 42, 26, 43, 44, 45, 24, 46, 47, 48, 27, 25, 28, 29, 50, 30, 52, 53, 54, 55, 31, 57, 32, 58, 33, 59, 34, 60, 35, 61, 36, 62, 63, 64, 65, 66, 67, 68 }, order { single, single, single, single, double, double, 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, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 12, bottom 14, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 16, bottom 13, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 12, top 15, bottom 17, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 9, top 19, bottom 11, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 10, bottom 15, below 20, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 9, bottom 21, below 22, parity clockwise, type tetrahedral }, planar { left 16, ltop 10, lbottom 17, right 23, rtop 7, rbottom 27, parity same, type planar }, planar { left 26, ltop 19, lbottom 50, right 29, rtop 57, rbottom 31, parity opposite, type planar }, planar { left 27, ltop 23, lbottom 52, right 30, rtop 58, rbottom 32, parity opposite, type planar }, planar { left 31, ltop 29, lbottom 59, right 33, rtop 61, rbottom 35, parity opposite, type planar }, planar { left 32, ltop 30, lbottom 60, right 34, rtop 62, rbottom 36, 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 }, conformers { { x { { 5603, 10, -4 }, { -501, 10, -3 }, { -6217, 10, -4 }, { 18964, 10, -4 }, { -28571, 10, -4 }, { -26155, 10, -4 }, { 35325, 10, -4 }, { 3585, 10, -4 }, { -4909, 10, -4 }, { 8134, 10, -4 }, { -1638, 10, -4 }, { -10163, 10, -4 }, { 4774, 10, -4 }, { -2856, 10, -4 }, { -1481, 10, -4 }, { 1809, 10, -3 }, { 12645, 10, -4 }, { -6645, 10, -4 }, { -24718, 10, -4 }, { 16924, 10, -4 }, { -15278, 10, -4 }, { 4013, 10, -4 }, { 30284, 10, -4 }, { -14461, 10, -4 }, { -986, 10, -4 }, { -34134, 10, -4 }, { 39127, 10, -4 }, { -2431, 10, -3 }, { -47284, 10, -4 }, { 51467, 10, -4 }, { -56827, 10, -4 }, { 59781, 10, -4 }, { -70008, 10, -4 }, { 7211, 10, -3 }, { -79959, 10, -4 }, { 80789, 10, -4 }, { -12356, 10, -4 }, { 11725, 10, -4 }, { -926, 10, -3 }, { 66, 10, -4 }, { -7128, 10, -4 }, { -16593, 10, -4 }, { 21686, 10, -4 }, { 13947, 10, -4 }, { 24389, 10, -4 }, { 14654, 10, -4 }, { 3623, 10, -4 }, { -85, 10, -3 }, { -6814, 10, -4 }, { -30023, 10, -4 }, { -33226, 10, -4 }, { 36413, 10, -4 }, { -26429, 10, -4 }, { -33819, 10, -4 }, { -2036, 10, -3 }, { 2979, 10, -3 }, { -51261, 10, -4 }, { 55691, 10, -4 }, { -52941, 10, -4 }, { 5571, 10, -3 }, { -73993, 10, -4 }, { 76313, 10, -4 }, { -8528, 10, -3 }, { -87285, 10, -4 }, { -75263, 10, -4 }, { 7594, 10, -3 }, { 90101, 10, -4 }, { 83285, 10, -4 } }, y { { -15758, 10, -4 }, { 33975, 10, -4 }, { 38344, 10, -4 }, { 4601, 10, -4 }, { 19786, 10, -4 }, { -13294, 10, -4 }, { 3515, 10, -4 }, { -34712, 10, -4 }, { 5527, 10, -4 }, { 14098, 10, -4 }, { 14372, 10, -4 }, { 5102, 10, -4 }, { 28758, 10, -4 }, { -8642, 10, -4 }, { 28355, 10, -4 }, { 8433, 10, -4 }, { 8632, 10, -4 }, { 14833, 10, -4 }, { 8833, 10, -4 }, { 38033, 10, -4 }, { -16692, 10, -4 }, { -8384, 10, -4 }, { 3712, 10, -4 }, { -2726, 10, -3 }, { -26695, 10, -4 }, { -1513, 10, -4 }, { -1544, 10, -4 }, { -3784, 10, -3 }, { 97, 10, -3 }, { -6429, 10, -4 }, { -8742, 10, -4 }, { -11536, 10, -4 }, { -6371, 10, -4 }, { -16425, 10, -4 }, { -16315, 10, -4 }, { -21725, 10, -4 }, { 1035, 10, -3 }, { 14435, 10, -4 }, { -4867, 10, -4 }, { 20817, 10, -4 }, { 4794, 10, -4 }, { 1935, 10, -3 }, { 37982, 10, -4 }, { 484, 10, -2 }, { 3531, 10, -3 }, { -6069, 10, -4 }, { -18316, 10, -4 }, { -1402, 10, -4 }, { 43191, 10, -4 }, { -10984, 10, -4 }, { -19761, 10, -4 }, { -2, 10, -1 }, { -37986, 10, -4 }, { -36463, 10, -4 }, { -47649, 10, -4 }, { 8892, 10, -4 }, { 10547, 10, -4 }, { -6691, 10, -4 }, { -18376, 10, -4 }, { -1134, 10, -3 }, { 3232, 10, -4 }, { -16685, 10, -4 }, { -12224, 10, -4 }, { -18521, 10, -4 }, { -25728, 10, -4 }, { -2116, 10, -3 }, { -15998, 10, -4 }, { -32196, 10, -4 } }, z { { 8567, 10, -4 }, { 1784, 10, -3 }, { -10422, 10, -4 }, { -20611, 10, -4 }, { 1265, 10, -4 }, { 25184, 10, -4 }, { 18678, 10, -4 }, { -4286, 10, -4 }, { 12276, 10, -4 }, { 12966, 10, -4 }, { -11559, 10, -4 }, { -2416, 10, -4 }, { 8937, 10, -4 }, { 17767, 10, -4 }, { -506, 10, -3 }, { 3051, 10, -4 }, { -10931, 10, -4 }, { -25982, 10, -4 }, { -2756, 10, -4 }, { 9105, 10, -4 }, { 17639, 10, -4 }, { 31379, 10, -4 }, { 5795, 10, -4 }, { 9557, 10, -4 }, { 3683, 10, -4 }, { -7872, 10, -4 }, { -447, 10, -3 }, { 6433, 10, -4 }, { -852, 10, -3 }, { -2411, 10, -4 }, { -13396, 10, -4 }, { -13095, 10, -4 }, { -14091, 10, -4 }, { -111, 10, -2 }, { -19106, 10, -4 }, { -22039, 10, -4 }, { 1877, 10, -3 }, { 23269, 10, -4 }, { -6806, 10, -4 }, { -32257, 10, -4 }, { -30345, 10, -4 }, { -26736, 10, -4 }, { 18972, 10, -4 }, { 7132, 10, -4 }, { 158, 10, -3 }, { 30755, 10, -4 }, { 36042, 10, -4 }, { 38276, 10, -4 }, { 15316, 10, -4 }, { -11181, 10, -4 }, { 23627, 10, -4 }, { -14846, 10, -4 }, { -4307, 10, -4 }, { 11646, 10, -4 }, { 9264, 10, -4 }, { 24527, 10, -4 }, { -5264, 10, -4 }, { 7603, 10, -4 }, { -16605, 10, -4 }, { -23174, 10, -4 }, { -10903, 10, -4 }, { -1075, 10, -4 }, { -27748, 10, -4 }, { -11282, 10, -4 }, { -22134, 10, -4 }, { -31836, 10, -4 }, { -22507, 10, -4 }, { -20068, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342607F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 985476, 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 { 609, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10076449 9 18337687368585370422", "10162869 55 10879989204247613693", "10483366 6 18410009918829059535", "10930396 42 18194091171841797560", "11578080 2 17901382617040833085", "12788726 201 18263078825813298712", "13383665 225 16661473006291237487", "14068700 675 17775287161775770616", "15927050 60 17765161565917012032", "17492 54 17458060439285628441", "19958102 18 18042133068483179902", "20775438 99 17839435015161094774", "21307412 95 18411426123896458558", "21344244 181 18341325669288279239", "22899556 105 18198906916322925918", "23559900 14 18335989740165420316", "23576562 1 16951136204322363887", "469060 322 14333414441272980162", "484989 97 18042411395127575819", "563151 40 18050858718892197689", "57527306 92 14779264215507202382", "58260988 647 17846779615501159794" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69391, 10, -2 }, { 1345, 10, -2 }, { 414, 10, -2 }, { 247, 10, -2 }, { 37, 10, -1 }, { 124, 10, -2 }, { 57, 10, -2 }, { -1293, 10, -2 }, { -1389, 10, -2 }, { 14, 10, -2 }, { 69, 10, -2 }, { 1, 10, -2 }, { -43, 10, -2 }, { 176, 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 { 1489229, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3803, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 12, 11, 10, 7, 9, 6, 4, 8, 3, 2, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.43", "10 0.14", "11 0.12", "12 0.06", "13 0.34", "14 0.42", "15 0.45", "16 -0.12", "17 0.49", "19 0.49", "2 -0.68", "21 -0.06", "23 0.08", "24 -0.12", "25 0.71", "26 -0.14", "27 -0.15", "28 0.14", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.29", "34 -0.29", "35 0.14", "36 0.14", "4 -0.57", "49 0.4", "5 -0.57", "50 0.15", "51 0.45", "52 0.15", "56 0.45", "57 0.15", "58 0.15", "59 0.15", "6 -0.53", "60 0.15", "61 0.15", "62 0.15", "7 -0.53", "8 -0.57" } }, { 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 { 7, 10, 0 } }, { 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 { "12", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 35 hydrophobe", "1 36 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 acceptor", "5 1 14 21 24 25 rings", "8 9 10 11 12 13 15 16 17 rings" } } }, count { heavy-atom 36, atom-chiral 6, atom-chiral-def 5, atom-chiral-undef 1, bond-chiral 5, bond-chiral-def 5, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 231 } } }