PC-Compounds ::= { { id { id cid 16061054 }, 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 }, element { o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 22, 22, 22 }, aid2 { 5, 6, 9, 44, 21, 52, 21, 6, 7, 23, 8, 24, 15, 25, 26, 12, 27, 10, 12, 28, 11, 29, 30, 13, 31, 32, 33, 14, 34, 35, 16, 36, 37, 18, 38, 17, 39, 40, 19, 41, 42, 20, 43, 21, 45, 46, 22, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 7, bottom 6, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 5, bottom 8, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 10, bottom 12, below 28, parity clockwise, type tetrahedral }, planar { left 8, ltop 6, lbottom 27, right 12, rtop 33, rbottom 9, parity opposite, type planar }, planar { left 15, ltop 7, lbottom 38, right 18, rtop 20, rbottom 43, 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, 51, 52 }, conformers { { x { { 46342, 10, -4 }, { 39426, 10, -4 }, { -78458, 10, -4 }, { -62537, 10, -4 }, { 37258, 10, -4 }, { 46808, 10, -4 }, { 22974, 10, -4 }, { 41301, 10, -4 }, { 31042, 10, -4 }, { 1664, 10, -3 }, { 6567, 10, -4 }, { 36579, 10, -4 }, { -7812, 10, -4 }, { -17877, 10, -4 }, { 16677, 10, -4 }, { -32216, 10, -4 }, { -4237, 10, -3 }, { 11612, 10, -4 }, { -56553, 10, -4 }, { 11559, 10, -4 }, { -65873, 10, -4 }, { -1091, 10, -4 }, { 39173, 10, -4 }, { 55466, 10, -4 }, { 21263, 10, -4 }, { 17428, 10, -4 }, { 41172, 10, -4 }, { 31245, 10, -4 }, { 13338, 10, -4 }, { 16469, 10, -4 }, { 6968, 10, -4 }, { 9405, 10, -4 }, { 36771, 10, -4 }, { -10808, 10, -4 }, { -8193, 10, -4 }, { -14812, 10, -4 }, { -17611, 10, -4 }, { 16188, 10, -4 }, { -32538, 10, -4 }, { -35147, 10, -4 }, { -42297, 10, -4 }, { -39106, 10, -4 }, { 7104, 10, -4 }, { 48306, 10, -4 }, { -60239, 10, -4 }, { -5666, 10, -3 }, { 20456, 10, -4 }, { 12035, 10, -4 }, { -1789, 10, -4 }, { -1131, 10, -4 }, { -10055, 10, -4 }, { -84452, 10, -4 } }, y { { -20258, 10, -4 }, { 38414, 10, -4 }, { -119, 10, -3 }, { -14463, 10, -4 }, { -16452, 10, -4 }, { -66, 10, -2 }, { -16689, 10, -4 }, { 4409, 10, -4 }, { 27017, 10, -4 }, { 30378, 10, -4 }, { 18934, 10, -4 }, { 16032, 10, -4 }, { 22935, 10, -4 }, { 11502, 10, -4 }, { -30402, 10, -4 }, { 15459, 10, -4 }, { 4252, 10, -4 }, { -3616, 10, -3 }, { 7891, 10, -4 }, { -29678, 10, -4 }, { -3802, 10, -4 }, { -21529, 10, -4 }, { -20068, 10, -4 }, { -3779, 10, -4 }, { -11428, 10, -4 }, { -10845, 10, -4 }, { 2764, 10, -4 }, { 243, 10, -2 }, { 39043, 10, -4 }, { 33804, 10, -4 }, { 15388, 10, -4 }, { 10495, 10, -4 }, { 17757, 10, -4 }, { 31356, 10, -4 }, { 265, 10, -2 }, { 3008, 10, -4 }, { 8075, 10, -4 }, { -35806, 10, -4 }, { 1843, 10, -3 }, { 24254, 10, -4 }, { 1573, 10, -4 }, { -4698, 10, -4 }, { -46012, 10, -4 }, { 36062, 10, -4 }, { 16298, 10, -4 }, { 10666, 10, -4 }, { -23541, 10, -4 }, { -37622, 10, -4 }, { -13265, 10, -4 }, { -17273, 10, -4 }, { -2773, 10, -3 }, { -8838, 10, -4 } }, z { { -2215, 10, -4 }, { 3729, 10, -4 }, { -6419, 10, -4 }, { 2912, 10, -4 }, { -12628, 10, -4 }, { -6539, 10, -4 }, { -8703, 10, -4 }, { 1563, 10, -4 }, { 5422, 10, -4 }, { 1315, 10, -4 }, { 3123, 10, -4 }, { -3213, 10, -4 }, { -27, 10, -3 }, { 147, 10, -3 }, { -8456, 10, -4 }, { -2156, 10, -4 }, { 262, 10, -4 }, { 2548, 10, -4 }, { -4003, 10, -4 }, { 16075, 10, -4 }, { -2093, 10, -4 }, { 18275, 10, -4 }, { -22641, 10, -4 }, { -12439, 10, -4 }, { 708, 10, -4 }, { -16166, 10, -4 }, { 12311, 10, -4 }, { 16041, 10, -4 }, { 7199, 10, -4 }, { -9122, 10, -4 }, { 13495, 10, -4 }, { -3255, 10, -4 }, { -13953, 10, -4 }, { 6089, 10, -4 }, { -10637, 10, -4 }, { -4757, 10, -4 }, { 11887, 10, -4 }, { -17875, 10, -4 }, { -12711, 10, -4 }, { 3706, 10, -4 }, { 10905, 10, -4 }, { -5194, 10, -4 }, { 1703, 10, -4 }, { 693, 10, -3 }, { 1965, 10, -4 }, { -14598, 10, -4 }, { 17811, 10, -4 }, { 23628, 10, -4 }, { 11138, 10, -4 }, { 28361, 10, -4 }, { 17198, 10, -4 }, { -5078, 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 "00F5127E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 143823, 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 { 3558, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10316853 100 18409731785209804198", "12838863 1 18263918861524932810", "13402501 40 18334863830734596362", "13533116 47 18131351938190316177", "1361 2 18411981407390745841", "13773456 30 18195807603470891544", "14725015 67 18335411336534169888", "14931854 50 18263374594473014294", "15003188 105 18190744133186257454", "15110567 62 18410577262322293879", "15483637 11 17979915235334425927", "19026451 147 18191299373631158946", "19427546 62 18123467447597677872", "20645477 70 18409727370036717128", "21197605 99 18196656408892826423", "239999 70 18342739593906651558", "338550 245 18265053711778882951", "444735 86 18337096892223050301", "484989 97 18335717077754920906", "5283384 97 18343294860580324981", "5309563 4 18340488842218344044", "5312625 73 18409450267673797667", "57828716 16 14346083083674087683", "59755656 215 18114176437409535937" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42927, 10, -2 }, { 1478, 10, -2 }, { 488, 10, -2 }, { 112, 10, -2 }, { 3468, 10, -2 }, { 15, 10, -2 }, { 31, 10, -2 }, { 73, 10, -2 }, { -38, 10, -1 }, { -619, 10, -2 }, { 105, 10, -2 }, { -54, 10, -2 }, { 92, 10, -2 }, { 11, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 819921, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2623, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 91, 6, 27, 15, 101, 171, 52, 83, 187, 141, 172, 120, 175, 36, 20, 136, 155, 186, 79, 134, 102, 81, 42, 9, 154, 112, 41, 22, 117, 166, 59, 23, 158, 63, 173, 2, 72, 93, 35, 161, 97, 25, 182, 69, 61, 57, 96, 16, 5, 78, 10, 191, 60, 131, 49, 125, 87, 149, 66, 205, 43, 177, 39, 92, 4, 169, 135, 40, 206, 89, 62, 8, 32, 50, 203, 121, 119, 47, 90, 144, 44, 204, 45, 142, 17, 165, 159, 18, 14, 46, 37, 174, 98, 54, 163, 201, 109, 84, 103, 53, 116, 192, 128, 38, 129, 11, 51, 176, 88, 178, 21, 76, 75, 95, 153, 196, 107, 73, 85, 58, 170, 55, 160, 3, 150, 68, 74, 181, 105, 162, 19, 12, 77, 94, 28, 202, 122, 65, 185, 13, 126, 70, 106, 56, 168, 108, 7, 130, 151, 67, 197, 194, 29, 152, 80, 167, 48, 184, 190, 113, 143, 64, 100, 138, 133, 195, 111, 114, 24, 179, 132, 145, 99, 183, 140, 148, 118, 34, 137, 147, 164, 124, 30, 180, 193, 199, 104, 110, 26, 139, 157, 127, 86, 156, 33, 82, 71, 198, 200, 31, 115, 188, 123, 189, 146 } } } } }, 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 -0.3", "12 -0.29", "15 -0.29", "18 -0.29", "19 0.06", "2 -0.68", "20 0.14", "21 0.66", "23 0.1", "24 0.1", "27 0.15", "3 -0.65", "33 0.15", "38 0.15", "4 -0.57", "43 0.15", "44 0.4", "5 -0.05", "52 0.5", "6 0.09", "7 0.23", "8 -0.19", "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 { 136, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 22 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 21 anion" } } }, count { heavy-atom 22, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }