PC-Compounds ::= { { id { id cid 44246375 }, 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, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 16, 17, 17, 17, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 18, 15, 23, 26, 25, 27, 9, 12, 13, 10, 14, 18, 10, 12, 36, 15, 18, 43, 11, 30, 31, 11, 15, 32, 33, 16, 34, 35, 17, 37, 38, 20, 39, 40, 19, 41, 42, 21, 22, 44, 45, 46, 23, 47, 24, 48, 25, 25, 49, 28, 50, 51, 29, 52, 53, 54, 55, 56, 57, 58, 59 }, order { double, double, single, 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, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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 { { 16697, 10, -4 }, { -18874, 10, -4 }, { 23636, 10, -4 }, { 48964, 10, -4 }, { -40892, 10, -4 }, { -6185, 10, -4 }, { -26647, 10, -4 }, { -3118, 10, -4 }, { -36025, 10, -4 }, { -18479, 10, -4 }, { -22896, 10, -4 }, { -3937, 10, -3 }, { -54625, 10, -4 }, { -2193, 10, -4 }, { -1499, 10, -3 }, { -57562, 10, -4 }, { 293, 10, -3 }, { 1857, 10, -4 }, { 15182, 10, -4 }, { -71774, 10, -4 }, { 13797, 10, -4 }, { 27892, 10, -4 }, { 25122, 10, -4 }, { 39216, 10, -4 }, { 37832, 10, -4 }, { 16391, 10, -4 }, { 57679, 10, -4 }, { 21767, 10, -4 }, { 64666, 10, -4 }, { -4348, 10, -3 }, { -34688, 10, -4 }, { -40922, 10, -4 }, { -47151, 10, -4 }, { -61864, 10, -4 }, { -55988, 10, -4 }, { -2413, 10, -3 }, { -1066, 10, -3 }, { 5531, 10, -4 }, { -50543, 10, -4 }, { -56333, 10, -4 }, { 5318, 10, -4 }, { -4757, 10, -4 }, { 257, 10, -3 }, { -79074, 10, -4 }, { -73426, 10, -4 }, { -73681, 10, -4 }, { 3899, 10, -4 }, { 29099, 10, -4 }, { 49052, 10, -4 }, { 5789, 10, -4 }, { 1741, 10, -3 }, { 52086, 10, -4 }, { 65077, 10, -4 }, { 32403, 10, -4 }, { 20896, 10, -4 }, { 16337, 10, -4 }, { 70304, 10, -4 }, { 57363, 10, -4 }, { 71536, 10, -4 } }, y { { 19823, 10, -4 }, { -13039, 10, -4 }, { -20105, 10, -4 }, { -867, 10, -3 }, { -4982, 10, -4 }, { 17624, 10, -4 }, { 15462, 10, -4 }, { 2841, 10, -4 }, { -6317, 10, -4 }, { 11343, 10, -4 }, { 957, 10, -4 }, { 9, 10, -1 }, { -9682, 10, -4 }, { 28786, 10, -4 }, { -3854, 10, -4 }, { -13164, 10, -4 }, { 24028, 10, -4 }, { 13426, 10, -4 }, { 15284, 10, -4 }, { -18302, 10, -4 }, { 1462, 10, -4 }, { 21024, 10, -4 }, { -662, 10, -3 }, { 12942, 10, -4 }, { -88, 10, -3 }, { -24796, 10, -4 }, { -617, 10, -3 }, { -38366, 10, -4 }, { -19056, 10, -4 }, { -252, 10, -3 }, { -17021, 10, -4 }, { 967, 10, -3 }, { 15197, 10, -4 }, { -24, 10, -2 }, { -18858, 10, -4 }, { 23664, 10, -4 }, { 35654, 10, -4 }, { 3487, 10, -3 }, { -20816, 10, -4 }, { -4411, 10, -4 }, { 32797, 10, -4 }, { 18616, 10, -4 }, { -26, 10, -3 }, { -10757, 10, -4 }, { -27341, 10, -4 }, { -20758, 10, -4 }, { -3031, 10, -4 }, { 3178, 10, -3 }, { 1755, 10, -3 }, { -25604, 10, -4 }, { -17879, 10, -4 }, { -2427, 10, -4 }, { 1349, 10, -4 }, { -37702, 10, -4 }, { -45469, 10, -4 }, { -42323, 10, -4 }, { -23029, 10, -4 }, { -26709, 10, -4 }, { -17474, 10, -4 } }, z { { -23568, 10, -4 }, { -31414, 10, -4 }, { 9705, 10, -4 }, { 10249, 10, -4 }, { 3924, 10, -4 }, { -8053, 10, -4 }, { 5412, 10, -4 }, { -26271, 10, -4 }, { -9921, 10, -4 }, { -5113, 10, -4 }, { -12653, 10, -4 }, { 8194, 10, -4 }, { 5335, 10, -4 }, { 718, 10, -4 }, { -2425, 10, -3 }, { 19905, 10, -4 }, { 14292, 10, -4 }, { -18809, 10, -4 }, { 13221, 10, -4 }, { 21615, 10, -4 }, { 11958, 10, -4 }, { 13485, 10, -4 }, { 10957, 10, -4 }, { 12487, 10, -4 }, { 11223, 10, -4 }, { -1651, 10, -4 }, { -763, 10, -4 }, { -5668, 10, -4 }, { -4544, 10, -4 }, { -17041, 10, -4 }, { -11903, 10, -4 }, { 19012, 10, -4 }, { 3539, 10, -4 }, { 146, 10, -3 }, { -542, 10, -4 }, { 1076, 10, -3 }, { 1898, 10, -4 }, { -4077, 10, -4 }, { 23441, 10, -4 }, { 26375, 10, -4 }, { 20448, 10, -4 }, { 19919, 10, -4 }, { -34101, 10, -4 }, { 18512, 10, -4 }, { 15664, 10, -4 }, { 32109, 10, -4 }, { 11895, 10, -4 }, { 14457, 10, -4 }, { 12782, 10, -4 }, { 981, 10, -4 }, { -10108, 10, -4 }, { -9428, 10, -4 }, { 2189, 10, -4 }, { -8186, 10, -4 }, { 262, 10, -3 }, { -14296, 10, -4 }, { 3961, 10, -4 }, { -7372, 10, -4 }, { -12903, 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 "02A3256700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 837197, 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 { 60941, 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 { "10692045 39 15841567248796479839", "11399939 17 17906460170723651735", "11725454 13 12175620694166526001", "11961588 58 12179849424424223948", "12422481 6 16343702076578563508", "12553582 1 18128511822440577368", "12633257 1 17131824408685780237", "13402501 40 18259986002546904739", "13583140 156 18340473565621052237", "14251764 30 18409450271705202978", "14765038 42 17773868882513780096", "14863182 85 18335709402415669809", "14955137 171 18411140263710145952", "15064986 96 17130717054711492095", "15209289 33 18200577160520785204", "15721738 202 17968106351428577505", "16110190 28 17059762395849145936", "17492 54 14201400499251495057", "192875 21 11674876641635783342", "21298829 104 11025789873511224599", "21403212 168 16271927065360471473", "2838139 119 11743832547963752139", "3737641 26 18200031716633120390", "6669772 16 16807314620553591492" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56312, 10, -2 }, { 1266, 10, -2 }, { 323, 10, -2 }, { 259, 10, -2 }, { 85, 10, -1 }, { 113, 10, -2 }, { -167, 10, -2 }, { 1029, 10, -2 }, { 753, 10, -2 }, { -197, 10, -2 }, { 2, 10, -2 }, { 145, 10, -2 }, { -27, 10, -2 }, { 163, 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 { 1157876, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 326, 10, 0 } } } } }, 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 { 1, 15, 10, 21, 14, 19, 2, 11, 20, 22, 8, 12, 17, 23, 24, 7, 9, 4, 3, 5, 6, 18, 13, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.38", "10 0.21", "11 -0.12", "12 0.64", "13 0.27", "14 0.3", "15 0.62", "17 0.14", "18 0.5", "19 -0.14", "2 -0.57", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.15", "25 0.08", "26 0.28", "27 0.28", "3 -0.36", "36 0.4", "4 -0.36", "43 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "6 -0.47", "7 -0.87", "8 -0.49", "9 0.41" } }, { 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 { 98, 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 1 acceptor", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 cation", "1 7 donor", "1 8 donor", "6 19 21 22 23 24 25 rings", "6 5 7 9 10 11 12 rings", "6 6 8 10 11 15 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 8 } } }