PC-Compounds ::= { { id { id cid 20923121 }, 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 }, element { s, o, 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, 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, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18, 19, 19, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29, 30 }, aid2 { 3, 4, 9, 13, 18, 28, 15, 17, 24, 30, 11, 15, 17, 22, 36, 20, 26, 12, 31, 32, 14, 19, 14, 18, 33, 16, 20, 23, 20, 21, 21, 34, 35, 24, 37, 38, 25, 39, 27, 26, 40, 41, 29, 42, 43, 44, 45, 30, 46, 47 }, order { double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -34685, 10, -4 }, { -40165, 10, -4 }, { -28652, 10, -4 }, { -48284, 10, -4 }, { 18531, 10, -4 }, { 28144, 10, -4 }, { -2149, 10, -3 }, { 20081, 10, -4 }, { -33741, 10, -4 }, { 46857, 10, -4 }, { 9369, 10, -4 }, { -3801, 10, -4 }, { -24389, 10, -4 }, { -12154, 10, -4 }, { 23364, 10, -4 }, { 34499, 10, -4 }, { 28132, 10, -4 }, { -28268, 10, -4 }, { -768, 10, -3 }, { 37323, 10, -4 }, { -19913, 10, -4 }, { -20739, 10, -4 }, { 41896, 10, -4 }, { -13621, 10, -4 }, { 52037, 10, -4 }, { 54085, 10, -4 }, { -324, 10, -4 }, { -43281, 10, -4 }, { -4, 10, -4 }, { -13127, 10, -4 }, { 8648, 10, -4 }, { 11903, 10, -4 }, { -8976, 10, -4 }, { -1256, 10, -4 }, { -22237, 10, -4 }, { -41011, 10, -4 }, { -14453, 10, -4 }, { -22514, 10, -4 }, { 40017, 10, -4 }, { 58259, 10, -4 }, { 6192, 10, -3 }, { 8096, 10, -4 }, { -4431, 10, -3 }, { -36168, 10, -4 }, { -53059, 10, -4 }, { 8706, 10, -4 }, { -17917, 10, -4 } }, y { { 5002, 10, -4 }, { -6799, 10, -4 }, { 7276, 10, -4 }, { -132, 10, -4 }, { 2387, 10, -4 }, { -24043, 10, -4 }, { 16418, 10, -4 }, { -13518, 10, -4 }, { 19451, 10, -4 }, { -1842, 10, -4 }, { -2256, 10, -3 }, { -18343, 10, -4 }, { -5811, 10, -4 }, { -973, 10, -3 }, { -2192, 10, -4 }, { 3893, 10, -4 }, { -15276, 10, -4 }, { -10505, 10, -4 }, { -23038, 10, -4 }, { -3987, 10, -4 }, { -19118, 10, -4 }, { 26002, 10, -4 }, { 15247, 10, -4 }, { 2074, 10, -3 }, { 18089, 10, -4 }, { 9393, 10, -4 }, { 19269, 10, -4 }, { -121, 10, -2 }, { 13685, 10, -4 }, { 1214, 10, -3 }, { -22917, 10, -4 }, { -32671, 10, -4 }, { -6148, 10, -4 }, { -29747, 10, -4 }, { -23166, 10, -4 }, { 21432, 10, -4 }, { 24866, 10, -4 }, { 36732, 10, -4 }, { 21726, 10, -4 }, { 26895, 10, -4 }, { 11418, 10, -4 }, { 21882, 10, -4 }, { -23002, 10, -4 }, { -878, 10, -3 }, { -8073, 10, -4 }, { 11097, 10, -4 }, { 8372, 10, -4 } }, z { { -16579, 10, -4 }, { 10591, 10, -4 }, { -29637, 10, -4 }, { -15777, 10, -4 }, { -25322, 10, -4 }, { 11547, 10, -4 }, { 16835, 10, -4 }, { -7959, 10, -4 }, { -7511, 10, -4 }, { 12123, 10, -4 }, { -11639, 10, -4 }, { -579, 10, -3 }, { -7466, 10, -4 }, { -12901, 10, -4 }, { -15139, 10, -4 }, { -7923, 10, -4 }, { 3114, 10, -4 }, { 5083, 10, -4 }, { 676, 10, -3 }, { 3012, 10, -4 }, { 12196, 10, -4 }, { -549, 10, -3 }, { -1023, 10, -3 }, { 6637, 10, -4 }, { -1071, 10, -4 }, { 9741, 10, -4 }, { 9838, 10, -4 }, { 23459, 10, -4 }, { 22839, 10, -4 }, { 26656, 10, -4 }, { -22576, 10, -4 }, { -8234, 10, -4 }, { -22652, 10, -4 }, { 12401, 10, -4 }, { 21984, 10, -4 }, { -527, 10, -4 }, { -14382, 10, -4 }, { -4171, 10, -4 }, { -18703, 10, -4 }, { -2284, 10, -4 }, { 16981, 10, -4 }, { 3594, 10, -4 }, { 23184, 10, -4 }, { 31087, 10, -4 }, { 26301, 10, -4 }, { 28683, 10, -4 }, { 35573, 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 "013F42F100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 597, 10, -1 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 61035, 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 { "10498660 4 17489866025206580852", "10675989 125 17477197228788766376", "11370993 70 18187917353125519062", "12467345 10 17095514106545895201", "12553582 1 17846503668221115192", "12788726 201 17632301112065392417", "13224815 77 17988927734551695568", "13583140 156 17967525800762201310", "13911987 19 18201717417928441894", "14840074 17 17845945133414959169", "17357779 13 17560796679913402104", "17492 54 18058990861757328925", "17980427 23 17910941458058976138", "18981168 100 18052002258171352158", "20715895 44 17971743381506748253", "22749437 52 18339644426009547620", "23352939 185 17346299506908614079", "35225 105 17055304803078247248", "4340502 62 17973458603035966833", "469060 322 18116172119116085625", "9981440 41 18411689968127104714" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57108, 10, -2 }, { 956, 10, -2 }, { 275, 10, -2 }, { 248, 10, -2 }, { 751, 10, -2 }, { 26, 10, -2 }, { -15, 10, -2 }, { 206, 10, -2 }, { -3, 10, -2 }, { -24, 10, -2 }, { 59, 10, -2 }, { -207, 10, -2 }, { 35, 10, -2 }, { 33, 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 { 1248162, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3124, 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, 129, 153, 68, 81, 120, 52, 21, 70, 144, 118, 42, 71, 96, 85, 116, 63, 93, 24, 100, 115, 123, 125, 27, 136, 61, 43, 60, 149, 121, 148, 97, 74, 69, 112, 128, 29, 25, 31, 114, 95, 38, 134, 34, 80, 155, 150, 58, 30, 73, 122, 137, 64, 6, 88, 119, 145, 105, 32, 56, 78, 109, 82, 53, 140, 138, 5, 47, 99, 83, 154, 104, 101, 13, 19, 54, 28, 107, 67, 26, 147, 142, 40, 59, 22, 76, 103, 84, 151, 57, 10, 90, 102, 152, 62, 86, 91, 108, 92, 89, 48, 46, 94, 126, 79, 18, 131, 44, 87, 135, 146, 2, 33, 124, 17, 36, 14, 133, 51, 35, 15, 66, 130, 50, 7, 37, 45, 143, 75, 98, 12, 106, 8, 139, 72, 20, 77, 55, 41, 113, 110, 111, 127, 9, 39, 141, 65, 11, 132, 23, 117, 3, 4, 16, 49 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 1.45", "10 -0.62", "11 0.44", "12 -0.14", "13 -0.01", "14 -0.15", "15 0.54", "16 0.09", "17 0.54", "18 0.08", "19 -0.15", "2 -0.36", "20 0.4", "21 -0.15", "22 0.54", "23 -0.15", "24 -0.04", "25 -0.15", "26 0.16", "27 -0.15", "28 0.28", "29 -0.15", "3 -0.65", "30 -0.01", "33 0.15", "34 0.15", "35 0.15", "36 0.42", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "46 0.15", "47 0.15", "5 -0.57", "6 -0.57", "7 -0.28", "8 -0.42", "9 -0.91" } }, { 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 { 72, 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 { "12", "1 10 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "5 7 24 27 29 30 rings", "5 8 15 16 17 20 rings", "6 10 16 20 23 25 26 rings", "6 12 13 14 18 19 21 rings" } } }, count { heavy-atom 30, 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 1 } } }