PC-Compounds ::= { { id { id cid 66878822 }, 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 }, element { s, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 21 }, aid2 { 5, 9, 6, 8, 9, 7, 12, 28, 9, 13, 13, 7, 22, 23, 24, 25, 11, 26, 27, 13, 14, 29, 30, 31, 32, 33, 15, 34, 35, 16, 17, 38, 39, 40, 19, 36, 20, 37, 19, 20, 21, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, double, 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, double, single, double, 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 }, conformers { { x { { 20269, 10, -4 }, { 28599, 10, -4 }, { 18536, 10, -4 }, { 6914, 10, -4 }, { 4966, 10, -4 }, { 27452, 10, -4 }, { 19692, 10, -4 }, { 41414, 10, -4 }, { 18584, 10, -4 }, { -14262, 10, -4 }, { 51387, 10, -4 }, { 10876, 10, -4 }, { -277, 10, -4 }, { -2355, 10, -3 }, { 971, 10, -3 }, { -29267, 10, -4 }, { -26545, 10, -4 }, { -40972, 10, -4 }, { -37978, 10, -4 }, { -35256, 10, -4 }, { -50292, 10, -4 }, { 37415, 10, -4 }, { 22434, 10, -4 }, { 2486, 10, -3 }, { 9716, 10, -4 }, { 45682, 10, -4 }, { 40143, 10, -4 }, { 14033, 10, -4 }, { -1857, 10, -3 }, { -13416, 10, -4 }, { 60922, 10, -4 }, { 53275, 10, -4 }, { 47813, 10, -4 }, { 793, 10, -4 }, { 15744, 10, -4 }, { -27015, 10, -4 }, { -22147, 10, -4 }, { 19583, 10, -4 }, { 4564, 10, -4 }, { 4003, 10, -4 }, { -42356, 10, -4 }, { -37493, 10, -4 }, { -44697, 10, -4 }, { -55763, 10, -4 }, { -57763, 10, -4 } }, y { { 27997, 10, -4 }, { 3646, 10, -4 }, { -32141, 10, -4 }, { 11344, 10, -4 }, { 33048, 10, -4 }, { -949, 10, -3 }, { -19097, 10, -4 }, { 6185, 10, -4 }, { 12788, 10, -4 }, { 24256, 10, -4 }, { 12947, 10, -4 }, { -41341, 10, -4 }, { 2298, 10, -3 }, { 134, 10, -2 }, { -54987, 10, -4 }, { 13719, 10, -4 }, { 2943, 10, -4 }, { -6876, 10, -4 }, { 3583, 10, -4 }, { -7194, 10, -4 }, { -1771, 10, -3 }, { -13529, 10, -4 }, { -8273, 10, -4 }, { -2009, 10, -3 }, { -15024, 10, -4 }, { -3378, 10, -4 }, { 11929, 10, -4 }, { -31144, 10, -4 }, { 33971, 10, -4 }, { 24479, 10, -4 }, { 14444, 10, -4 }, { 6835, 10, -4 }, { 22712, 10, -4 }, { -37411, 10, -4 }, { -4258, 10, -3 }, { 21816, 10, -4 }, { 2551, 10, -4 }, { -59418, 10, -4 }, { -54312, 10, -4 }, { -61795, 10, -4 }, { 3934, 10, -4 }, { -15301, 10, -4 }, { -25805, 10, -4 }, { -21813, 10, -4 }, { -13941, 10, -4 } }, z { { -8163, 10, -4 }, { -648, 10, -4 }, { 3506, 10, -4 }, { 549, 10, -3 }, { -3648, 10, -4 }, { 6022, 10, -4 }, { -2894, 10, -4 }, { -755, 10, -3 }, { -393, 10, -4 }, { 9038, 10, -4 }, { 1705, 10, -4 }, { -4787, 10, -4 }, { 334, 10, -3 }, { 4766, 10, -4 }, { 1786, 10, -4 }, { -7954, 10, -4 }, { 13498, 10, -4 }, { -3209, 10, -4 }, { -11941, 10, -4 }, { 9511, 10, -4 }, { -7475, 10, -4 }, { 8227, 10, -4 }, { 1571, 10, -3 }, { -1252, 10, -3 }, { -4956, 10, -4 }, { -10845, 10, -4 }, { -16791, 10, -4 }, { 126, 10, -2 }, { 6266, 10, -4 }, { 19982, 10, -4 }, { -3457, 10, -4 }, { 10593, 10, -4 }, { 5105, 10, -4 }, { -6555, 10, -4 }, { -14532, 10, -4 }, { -14846, 10, -4 }, { 23429, 10, -4 }, { 3472, 10, -4 }, { 1143, 10, -3 }, { -4612, 10, -4 }, { -21882, 10, -4 }, { 16395, 10, -4 }, { -12268, 10, -4 }, { 1081, 10, -4 }, { -14543, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03FC7D6600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 333785, 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 { 30686, 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 { "1100329 8 18123747823262142508", "12553582 1 18192724336241654546", "12839892 36 18266162951993069522", "13122387 1 18268149760392805823", "14251757 5 17977405033429623654", "14787075 74 17845935255565594296", "14844126 61 16532854093767470434", "14863182 85 18336560360449923444", "14916288 52 17618508679313676974", "15110567 62 18267302213427488647", "17138139 8 17484220213534726111", "18681886 176 18262514914093898664", "19930381 70 18409728418435907867", "200 152 18341332292317610617", "20028762 73 18272368668571845350", "20645477 70 18189611816846025529", "20775530 9 17910952444226584083", "21285901 2 17749938965338944933", "23559900 14 18050557444495430674", "238 59 18190174766577582499", "4280585 95 17758389678656091994", "46194498 28 17749670796160458669", "463206 1 18126841836240565119", "474229 33 18409729586793236184" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4161, 10, -1 }, { 886, 10, -2 }, { 561, 10, -2 }, { 106, 10, -2 }, { 259, 10, -2 }, { 954, 10, -2 }, { 3, 10, -2 }, { -17, 10, -2 }, { -149, 10, -2 }, { -35, 10, -1 }, { -21, 10, -2 }, { 7, 10, -1 }, { -22, 10, -2 }, { -63, 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 { 834757, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2484, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 80, 34, 30, 39, 29, 78, 76, 25, 71, 52, 51, 85, 77, 61, 45, 33, 84, 74, 26, 11, 81, 70, 50, 72, 60, 12, 8, 19, 21, 82, 63, 9, 66, 64, 79, 31, 24, 10, 65, 75, 67, 89, 22, 55, 53, 13, 27, 88, 59, 36, 73, 69, 7, 43, 68, 57, 90, 42, 44, 54, 56, 5, 48, 58, 18, 20, 49, 62, 32, 23, 35, 41, 28, 2, 83, 47, 37, 6, 40, 87, 38, 46, 4, 16, 86, 3, 17, 14, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 0.18", "10 0.32", "12 0.27", "13 0.34", "14 -0.14", "16 -0.15", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.82", "20 -0.15", "21 0.14", "28 0.36", "3 -0.9", "36 0.15", "37 0.15", "4 -0.57", "41 0.15", "42 0.15", "5 -0.51", "6 0.37", "7 0.27", "8 0.37", "9 0.46" } }, { 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 { "6", "1 3 cation", "1 3 donor", "3 2 4 9 cation", "3 4 5 13 cation", "5 1 4 5 9 13 rings", "6 14 16 17 18 19 20 rings" } } }, count { heavy-atom 21, 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 } } }