PC-Compounds ::= { { id { id cid 54737176 }, 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 }, element { s, 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, 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, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 16, 17, 18, 20, 20, 20, 21, 21, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 13, 15, 15, 20, 16, 38, 23, 28, 17, 19, 26, 29, 22, 12, 17, 30, 21, 22, 34, 19, 39, 40, 13, 14, 16, 15, 19, 18, 18, 31, 22, 32, 33, 23, 24, 25, 27, 35, 26, 36, 27, 37, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { -21383, 10, -4 }, { -17489, 10, -4 }, { -25913, 10, -4 }, { 24448, 10, -4 }, { -32954, 10, -4 }, { -33851, 10, -4 }, { 51508, 10, -4 }, { 10848, 10, -4 }, { -28389, 10, -4 }, { 1442, 10, -3 }, { -1145, 10, -3 }, { -25613, 10, -4 }, { -24888, 10, -4 }, { -23299, 10, -4 }, { -20854, 10, -4 }, { -26869, 10, -4 }, { -30467, 10, -4 }, { -29562, 10, -4 }, { -23439, 10, -4 }, { -99, 10, -3 }, { 23853, 10, -4 }, { 8699, 10, -4 }, { 28684, 10, -4 }, { 28315, 10, -4 }, { 3798, 10, -3 }, { 42445, 10, -4 }, { 37613, 10, -4 }, { 12969, 10, -4 }, { 5563, 10, -3 }, { -28879, 10, -4 }, { -31183, 10, -4 }, { 2375, 10, -4 }, { -1422, 10, -4 }, { 11645, 10, -4 }, { 25053, 10, -4 }, { 41756, 10, -4 }, { 40655, 10, -4 }, { -27494, 10, -4 }, { -2794, 10, -4 }, { -11051, 10, -4 }, { 8935, 10, -4 }, { 15855, 10, -4 }, { 5228, 10, -4 }, { 62841, 10, -4 }, { 60826, 10, -4 }, { 47255, 10, -4 } }, y { { 4844, 10, -4 }, { 33216, 10, -4 }, { -24853, 10, -4 }, { -8506, 10, -4 }, { -34294, 10, -4 }, { 2311, 10, -3 }, { -18042, 10, -4 }, { 31649, 10, -4 }, { -12514, 10, -4 }, { 14683, 10, -4 }, { 19004, 10, -4 }, { -35, 10, -2 }, { -7957, 10, -4 }, { 10436, 10, -4 }, { 16248, 10, -4 }, { -21525, 10, -4 }, { -25979, 10, -4 }, { -30301, 10, -4 }, { 1778, 10, -3 }, { 32547, 10, -4 }, { 6287, 10, -4 }, { 26324, 10, -4 }, { -5141, 10, -4 }, { 9538, 10, -4 }, { -13314, 10, -4 }, { -10061, 10, -4 }, { 1366, 10, -4 }, { -16918, 10, -4 }, { -14129, 10, -4 }, { -9041, 10, -4 }, { -40825, 10, -4 }, { 42746, 10, -4 }, { 27183, 10, -4 }, { 1163, 10, -3 }, { 18168, 10, -4 }, { -22222, 10, -4 }, { 4463, 10, -4 }, { -34418, 10, -4 }, { 14876, 10, -4 }, { 24127, 10, -4 }, { -1618, 10, -3 }, { -27302, 10, -4 }, { -13893, 10, -4 }, { -21596, 10, -4 }, { -4488, 10, -4 }, { -14239, 10, -4 } }, z { { 19133, 10, -4 }, { 9557, 10, -4 }, { 25283, 10, -4 }, { 24875, 10, -4 }, { -20894, 10, -4 }, { -22738, 10, -4 }, { -13159, 10, -4 }, { -3473, 10, -4 }, { -14821, 10, -4 }, { 12379, 10, -4 }, { -25411, 10, -4 }, { -4644, 10, -4 }, { 8392, 10, -4 }, { -5921, 10, -4 }, { 6336, 10, -4 }, { 11997, 10, -4 }, { -12182, 10, -4 }, { 2188, 10, -4 }, { -18342, 10, -4 }, { 1721, 10, -3 }, { 5985, 10, -4 }, { 7387, 10, -4 }, { 12363, 10, -4 }, { -6825, 10, -4 }, { 5931, 10, -4 }, { -6878, 10, -4 }, { -13256, 10, -4 }, { 25774, 10, -4 }, { -26246, 10, -4 }, { -24348, 10, -4 }, { 4256, 10, -4 }, { 19326, 10, -4 }, { 26726, 10, -4 }, { 21678, 10, -4 }, { -12447, 10, -4 }, { 10889, 10, -4 }, { -23197, 10, -4 }, { 261, 10, -2 }, { -22079, 10, -4 }, { -34158, 10, -4 }, { 35908, 10, -4 }, { 23878, 10, -4 }, { 18667, 10, -4 }, { -2973, 10, -3 }, { -26115, 10, -4 }, { -33305, 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 "0343391800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 96835, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 60969, 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 17552379681942770277", "10928967 22 18271537476119779022", "12539773 59 18188506674173025149", "12633257 1 17201950165194213631", "13947920 24 16373845393843739078", "14114206 34 18187083949049930358", "14251757 5 18197794201906769120", "14279260 333 17970648294365713162", "15664445 248 17464518077740883397", "17809404 112 18128508575329341554", "19315092 285 14690844784693866532", "20775530 9 18337394958057331014", "21285901 2 17469282248828253821", "21315764 21 16083585073939789731", "22393880 68 18040437672870619564", "22907989 373 17385439938481809711", "238 59 17829032552925091754", "35225 105 18264205816441426439", "484985 159 18129671794049043103", "58260988 647 17917135209374785063", "70251023 43 18197213857161991971" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55435, 10, -2 }, { 869, 10, -2 }, { 433, 10, -2 }, { 282, 10, -2 }, { 1161, 10, -2 }, { 6, 10, -1 }, { -19, 10, -2 }, { -641, 10, -2 }, { -467, 10, -2 }, { -399, 10, -2 }, { -11, 10, -2 }, { -17, 10, -2 }, { -63, 10, -2 }, { 85, 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 { 1170513, 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 "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 82, 21, 8, 83, 42, 80, 16, 57, 1, 12, 38, 36, 69, 79, 56, 58, 59, 5, 28, 97, 26, 64, 84, 31, 89, 72, 14, 66, 13, 3, 4, 40, 95, 33, 29, 6, 77, 15, 87, 73, 68, 35, 75, 18, 67, 85, 54, 11, 44, 74, 46, 76, 19, 93, 71, 48, 7, 86, 25, 27, 65, 23, 99, 91, 81, 39, 92, 61, 32, 53, 94, 51, 41, 98, 55, 22, 9, 45, 30, 63, 24, 17, 88, 43, 47, 50, 78, 10, 52, 34, 96, 70, 60, 62, 20, 90, 37, 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 { "38", "1 -0.08", "10 -0.55", "11 -0.8", "12 0.06", "13 -0.01", "14 -0.09", "15 0.1", "16 0.12", "17 0.62", "18 -0.14", "19 0.72", "2 -0.29", "20 0.29", "21 0.12", "22 0.57", "23 0.08", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "28 0.28", "29 0.28", "3 -0.53", "30 0.37", "31 0.15", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.45", "39 0.37", "4 -0.36", "40 0.37", "5 -0.57", "6 -0.57", "7 -0.36", "8 -0.57", "9 -0.49" } }, { 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 { 8, 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 10 donor", "1 11 donor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "5 1 12 13 14 15 rings", "6 21 23 24 25 26 27 rings", "6 9 12 13 16 17 18 rings" } } }, count { heavy-atom 29, 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 54 } } }