PC-Compounds ::= { { id { id cid 59755708 }, 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 }, element { o, o, o, 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 }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 16, 17, 17, 18, 19, 19, 19, 20 }, aid2 { 9, 50, 21, 21, 5, 7, 22, 23, 12, 24, 25, 8, 10, 26, 27, 15, 28, 29, 13, 30, 31, 11, 14, 32, 19, 33, 34, 17, 35, 36, 21, 37, 38, 14, 39, 40, 18, 41, 18, 20, 42, 43, 20, 44, 45, 46, 47, 48, 49 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 11, bottom 14, below 32, parity any, type tetrahedral }, planar { left 13, ltop 8, lbottom 39, right 14, rtop 40, rbottom 9, parity opposite, type planar }, planar { left 15, ltop 7, lbottom 41, right 18, rtop 16, rbottom 45, parity same, type planar }, planar { left 17, ltop 11, lbottom 44, right 20, rtop 16, rbottom 49, parity same, 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 }, conformers { { x { { -25642, 10, -4 }, { 4807, 10, -3 }, { 36546, 10, -4 }, { -373, 10, -4 }, { 12108, 10, -4 }, { 23727, 10, -4 }, { -12726, 10, -4 }, { 17408, 10, -4 }, { -21402, 10, -4 }, { 39026, 10, -4 }, { -29038, 10, -4 }, { 24622, 10, -4 }, { 2411, 10, -4 }, { -6539, 10, -4 }, { -25038, 10, -4 }, { -38605, 10, -4 }, { -43357, 10, -4 }, { -36067, 10, -4 }, { 44857, 10, -4 }, { -47718, 10, -4 }, { 37731, 10, -4 }, { 1225, 10, -4 }, { -1981, 10, -4 }, { 10479, 10, -4 }, { 13653, 10, -4 }, { 20156, 10, -4 }, { 20404, 10, -4 }, { -13809, 10, -4 }, { -11321, 10, -4 }, { 20738, 10, -4 }, { 21413, 10, -4 }, { -23869, 10, -4 }, { 42786, 10, -4 }, { 42462, 10, -4 }, { -2903, 10, -3 }, { -23524, 10, -4 }, { 23067, 10, -4 }, { 26165, 10, -4 }, { -1333, 10, -4 }, { -3133, 10, -4 }, { -24977, 10, -4 }, { -4352, 10, -3 }, { -29305, 10, -4 }, { -50829, 10, -4 }, { -44218, 10, -4 }, { 41547, 10, -4 }, { 41818, 10, -4 }, { 55792, 10, -4 }, { -58419, 10, -4 }, { -21223, 10, -4 } }, y { { 35533, 10, -4 }, { -16505, 10, -4 }, { -22564, 10, -4 }, { -24745, 10, -4 }, { -24297, 10, -4 }, { 23854, 10, -4 }, { -28848, 10, -4 }, { 1704, 10, -3 }, { 21892, 10, -4 }, { 23926, 10, -4 }, { 14849, 10, -4 }, { -20286, 10, -4 }, { 17134, 10, -4 }, { 21959, 10, -4 }, { -28807, 10, -4 }, { -11376, 10, -4 }, { 10993, 10, -4 }, { -21354, 10, -4 }, { 31662, 10, -4 }, { -407, 10, -4 }, { -19654, 10, -4 }, { -318, 10, -2 }, { -14856, 10, -4 }, { -17229, 10, -4 }, { -3415, 10, -3 }, { 34215, 10, -4 }, { 18798, 10, -4 }, { -22302, 10, -4 }, { -38994, 10, -4 }, { 6604, 10, -4 }, { 2181, 10, -3 }, { 17268, 10, -4 }, { 13636, 10, -4 }, { 28489, 10, -4 }, { 21288, 10, -4 }, { 5831, 10, -4 }, { -10412, 10, -4 }, { -27367, 10, -4 }, { 12746, 10, -4 }, { 26423, 10, -4 }, { -35784, 10, -4 }, { -16483, 10, -4 }, { -7195, 10, -4 }, { 18346, 10, -4 }, { -2306, 10, -3 }, { 42095, 10, -4 }, { 27213, 10, -4 }, { 31563, 10, -4 }, { -1913, 10, -4 }, { 39715, 10, -4 } }, z { { 4742, 10, -4 }, { -3914, 10, -4 }, { 14843, 10, -4 }, { -6426, 10, -4 }, { 244, 10, -3 }, { -2864, 10, -4 }, { 163, 10, -3 }, { 9331, 10, -4 }, { 4231, 10, -4 }, { -2424, 10, -4 }, { -712, 10, -3 }, { -5317, 10, -4 }, { 10627, 10, -4 }, { 1868, 10, -4 }, { -696, 10, -3 }, { 5676, 10, -4 }, { -4564, 10, -4 }, { -5253, 10, -4 }, { -14149, 10, -4 }, { 1009, 10, -4 }, { 2592, 10, -4 }, { -14675, 10, -4 }, { -10907, 10, -4 }, { 1067, 10, -3 }, { 7012, 10, -4 }, { -3447, 10, -4 }, { -12017, 10, -4 }, { 10331, 10, -4 }, { 5554, 10, -4 }, { 9666, 10, -4 }, { 18371, 10, -4 }, { 13859, 10, -4 }, { -2598, 10, -4 }, { 6931, 10, -4 }, { -16027, 10, -4 }, { -10095, 10, -4 }, { -9842, 10, -4 }, { -13557, 10, -4 }, { 19862, 10, -4 }, { -7435, 10, -4 }, { -15319, 10, -4 }, { 14045, 10, -4 }, { 9642, 10, -4 }, { -7482, 10, -4 }, { -1228, 10, -3 }, { -14011, 10, -4 }, { -23678, 10, -4 }, { -13686, 10, -4 }, { 2186, 10, -4 }, { 12333, 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 "038FCCBC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 114206, 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 { 40651, 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 { "10759866 29 18262236732892334580", "1100329 8 18339640044768580107", "11186622 123 18339363084155834814", "12422481 6 18195778930537411426", "14117953 113 17329705419138748492", "14251740 79 18127148569656374612", "14251757 5 17038115472550825396", "14251764 38 18408608037076315232", "14363568 33 17255414132853353123", "14617045 38 18267593592471715585", "20642791 178 18195535787559059728", "23559900 14 18339349773783672329", "3052486 1 18264192635487924002", "338550 245 18336262435912304492", "5047190 48 16469231510266337208", "6433294 58 18413109472092747100", "6437827 68 18412831308841789980" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41456, 10, -2 }, { 993, 10, -2 }, { 541, 10, -2 }, { 104, 10, -2 }, { 222, 10, -2 }, { 8, 10, -2 }, { -4, 10, -2 }, { -114, 10, -2 }, { 169, 10, -2 }, { 219, 10, -2 }, { 2, 10, -1 }, { 61, 10, -2 }, { -14, 10, -2 }, { -155, 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 { 778223, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 256, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 54, 65, 12, 26, 39, 7, 67, 102, 63, 46, 77, 19, 88, 22, 24, 93, 37, 75, 62, 59, 29, 2, 99, 40, 71, 100, 97, 23, 90, 101, 9, 91, 5, 87, 89, 48, 53, 64, 57, 31, 6, 52, 85, 16, 49, 21, 56, 76, 86, 36, 55, 66, 10, 34, 61, 44, 20, 18, 45, 14, 35, 47, 42, 50, 95, 41, 32, 33, 38, 98, 28, 74, 8, 80, 72, 13, 43, 30, 84, 4, 82, 73, 70, 96, 83, 27, 15, 79, 94, 3, 69, 68, 58, 60, 81, 51, 78, 11, 92, 17, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.68", "11 0.14", "12 -0.11", "13 -0.29", "14 -0.29", "15 -0.29", "16 0.28", "17 -0.29", "18 -0.29", "2 -0.9", "20 -0.29", "21 0.91", "3 -0.9", "39 0.15", "40 0.15", "41 0.15", "44 0.15", "45 0.15", "49 0.15", "50 0.4", "7 0.14", "8 0.14", "9 0.42" } }, { 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 { 13, 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 { "8", "1 1 acceptor", "1 1 donor", "1 19 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 21 anion", "4 6 8 10 13 hydrophobe", "5 4 5 7 12 15 hydrophobe" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }