PC-Compounds ::= { { id { id cid 17857486 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 12, 12, 13, 13, 14, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 14, 22, 15, 23, 7, 10, 33, 8, 17, 18, 10, 16, 11, 16, 8, 29, 30, 31, 32, 10, 11, 12, 13, 14, 34, 15, 35, 15, 19, 36, 37, 38, 39, 40, 41, 20, 42, 21, 43, 24, 25, 44, 45, 46, 47, 48, 49, 26, 50, 27, 51, 28, 52, 28, 53, 54 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 19, ltop 16, lbottom 42, right 20, rtop 43, rbottom 21, 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 }, conformers { { x { { -55632, 10, -4 }, { -49015, 10, -4 }, { -11169, 10, -4 }, { 3286, 10, -4 }, { 453, 10, -3 }, { -269, 10, -3 }, { -87, 10, -3 }, { -71, 10, -2 }, { -19024, 10, -4 }, { -8439, 10, -4 }, { -15541, 10, -4 }, { -32495, 10, -4 }, { -25863, 10, -4 }, { -42607, 10, -4 }, { -39285, 10, -4 }, { 6646, 10, -4 }, { 9172, 10, -4 }, { -2115, 10, -4 }, { 20505, 10, -4 }, { 31282, 10, -4 }, { 45344, 10, -4 }, { -61914, 10, -4 }, { -53585, 10, -4 }, { 48627, 10, -4 }, { 55371, 10, -4 }, { 61936, 10, -4 }, { 68681, 10, -4 }, { 71963, 10, -4 }, { 5396, 10, -4 }, { 5536, 10, -4 }, { -13835, 10, -4 }, { -13429, 10, -4 }, { -19826, 10, -4 }, { -35456, 10, -4 }, { -2345, 10, -3 }, { 14136, 10, -4 }, { 16946, 10, -4 }, { 173, 10, -3 }, { -5948, 10, -4 }, { -10211, 10, -4 }, { 5751, 10, -4 }, { 2177, 10, -3 }, { 29886, 10, -4 }, { -5682, 10, -3 }, { -61952, 10, -4 }, { -72261, 10, -4 }, { -45383, 10, -4 }, { -57874, 10, -4 }, { -61356, 10, -4 }, { 4119, 10, -3 }, { 52999, 10, -4 }, { 64505, 10, -4 }, { 76491, 10, -4 }, { 82327, 10, -4 } }, y { { 3931, 10, -4 }, { 30905, 10, -4 }, { -20592, 10, -4 }, { -54563, 10, -4 }, { -3088, 10, -4 }, { 19888, 10, -4 }, { -30456, 10, -4 }, { -44355, 10, -4 }, { 2341, 10, -4 }, { -6697, 10, -4 }, { 15938, 10, -4 }, { -1672, 10, -4 }, { 25284, 10, -4 }, { 7881, 10, -4 }, { 21373, 10, -4 }, { 10163, 10, -4 }, { -56732, 10, -4 }, { -67112, 10, -4 }, { 14508, 10, -4 }, { 6296, 10, -4 }, { 10703, 10, -4 }, { 1586, 10, -4 }, { 35902, 10, -4 }, { 23523, 10, -4 }, { 2058, 10, -4 }, { 27697, 10, -4 }, { 6235, 10, -4 }, { 19054, 10, -4 }, { -29067, 10, -4 }, { -29236, 10, -4 }, { -45838, 10, -4 }, { -44944, 10, -4 }, { -23139, 10, -4 }, { -12117, 10, -4 }, { 35896, 10, -4 }, { -47741, 10, -4 }, { -64445, 10, -4 }, { -59944, 10, -4 }, { -65706, 10, -4 }, { -7106, 10, -3 }, { -74711, 10, -4 }, { 25295, 10, -4 }, { -4486, 10, -4 }, { -6471, 10, -4 }, { 10711, 10, -4 }, { -1432, 10, -4 }, { 40705, 10, -4 }, { 27836, 10, -4 }, { 43354, 10, -4 }, { 30515, 10, -4 }, { -7963, 10, -4 }, { 3766, 10, -3 }, { -493, 10, -4 }, { 223, 10, -2 } }, z { { -332, 10, -4 }, { 698, 10, -4 }, { -1051, 10, -4 }, { -2208, 10, -4 }, { -326, 10, -4 }, { 489, 10, -4 }, { -1374, 10, -4 }, { -1599, 10, -4 }, { -223, 10, -4 }, { -512, 10, -4 }, { 291, 10, -4 }, { -426, 10, -4 }, { 592, 10, -4 }, { -116, 10, -4 }, { 393, 10, -4 }, { 174, 10, -4 }, { 11022, 10, -4 }, { -7475, 10, -4 }, { 388, 10, -4 }, { 134, 10, -4 }, { 156, 10, -4 }, { 12261, 10, -4 }, { -11854, 10, -4 }, { 4569, 10, -4 }, { -4237, 10, -4 }, { 4588, 10, -4 }, { -4217, 10, -4 }, { 196, 10, -4 }, { -10276, 10, -4 }, { 7426, 10, -4 }, { 6951, 10, -4 }, { -10567, 10, -4 }, { -5681, 10, -4 }, { -704, 10, -4 }, { 1, 10, -1 }, { 14793, 10, -4 }, { 10493, 10, -4 }, { 18402, 10, -4 }, { -17643, 10, -4 }, { -123, 10, -3 }, { -8147, 10, -4 }, { 532, 10, -4 }, { -279, 10, -4 }, { 17643, 10, -4 }, { 18306, 10, -4 }, { 10417, 10, -4 }, { -17285, 10, -4 }, { -17884, 10, -4 }, { -995, 10, -3 }, { 8272, 10, -4 }, { -7724, 10, -4 }, { 8068, 10, -4 }, { -7637, 10, -4 }, { 222, 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 "01107BCE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1111164, 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 { 45848, 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 { "10050765 1 18122626042909970881", "10411042 1 17402610148411344862", "10940486 97 18117564144209075180", "11297010 23 18050271584072781709", "12236239 1 17894911811160705256", "13540713 4 17898862241139520321", "138480 1 17618504281541615382", "14028597 1 17774455879962458473", "14444916 359 18339942453711472474", "14659021 117 18052243296162774570", "14790565 3 18411136896735049016", "14844126 61 18119248612933541858", "14856354 85 16515688883385563352", "14866123 147 18195529413695905555", "15042514 8 18122065574534926235", "15230672 131 18409450272670677414", "15347591 1 17978508638795020845", "15400415 2 18411136940112606852", "15439362 3 18120932803086644061", "15927050 60 18412824694202725430", "16719943 64 18410854386861578738", "18681886 176 18334291006641715097", "21133410 171 17044236342731390882", "22849339 104 18195550262104788862", "23559900 14 17760926247870623923", "255183 313 18125180448396313763", "283562 15 18272375239508006257", "3103668 31 18048022254582988911", "3383291 50 18339642351171013976", "3418910 222 17330560839693008754", "38695281 34 18409165498230376298", "4017518 198 18410860936992823278", "4073 2 18267583697495047088", "4408954 64 16086751959475207563", "5265222 85 18410859901457278956", "5385378 56 18195255416710548257", "563151 97 18338503171953377037", "59755656 520 18411414050932436164", "6669772 16 18343308037192297382", "6898599 12 18264211490584354972", "77188 2 17186437941363859694", "9981440 41 18335710433529704379" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54456, 10, -2 }, { 1545, 10, -2 }, { 783, 10, -2 }, { 81, 10, -2 }, { 1722, 10, -2 }, { 2205, 10, -2 }, { -4, 10, -2 }, { -2033, 10, -2 }, { -49, 10, -2 }, { -32, 10, -1 }, { 71, 10, -2 }, { -42, 10, -2 }, { 16, 10, -2 }, { 88, 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 { 1158375, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3037, 10, -1 } } } } }, 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, 4, 12, 8, 3, 11, 7, 10, 5, 2, 9, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.36", "10 0.41", "11 0.31", "12 -0.15", "13 -0.15", "14 0.08", "15 0.08", "16 0.65", "17 0.27", "18 0.27", "19 -0.18", "2 -0.36", "20 -0.18", "21 0.03", "22 0.28", "23 0.28", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.87", "33 0.4", "34 0.15", "35 0.15", "4 -0.81", "42 0.15", "43 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.62", "7 0.37", "8 0.27" } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 cation", "3 3 5 10 cation", "3 5 6 16 cation", "6 21 24 25 26 27 28 rings", "6 5 6 9 10 11 16 rings", "6 9 11 12 13 14 15 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }