PC-Compounds ::= { { id { id cid 6440793 }, 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 }, element { o, o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 4, 5, 23, 55, 23, 5, 6, 24, 7, 25, 8, 26, 27, 9, 28, 29, 10, 30, 12, 31, 11, 32, 13, 33, 34, 15, 35, 14, 36, 37, 16, 38, 39, 17, 40, 41, 18, 42, 43, 19, 44, 45, 46, 47, 20, 48, 21, 49, 50, 22, 51, 52, 23, 53, 54 }, order { single, single, single, single, double, single, single, single, 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, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 6, bottom 5, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 1, top 4, bottom 7, below 25, parity clockwise, type tetrahedral }, planar { left 8, ltop 6, lbottom 30, right 10, rtop 11, rbottom 32, parity same, type planar }, planar { left 9, ltop 7, lbottom 31, right 12, rtop 15, rbottom 35, parity same, type planar }, planar { left 17, ltop 15, lbottom 44, right 19, rtop 20, rbottom 48, 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, 53, 54, 55 }, conformers { { x { { 1104, 10, -4 }, { -32464, 10, -4 }, { -49744, 10, -4 }, { -4483, 10, -4 }, { -4807, 10, -4 }, { 5461, 10, -4 }, { 5091, 10, -4 }, { 697, 10, -4 }, { 5828, 10, -4 }, { 86, 10, -2 }, { 23252, 10, -4 }, { -1343, 10, -4 }, { 26157, 10, -4 }, { 41083, 10, -4 }, { -11011, 10, -4 }, { 43532, 10, -4 }, { -4542, 10, -4 }, { 58364, 10, -4 }, { -8692, 10, -4 }, { -20324, 10, -4 }, { -16176, 10, -4 }, { -27707, 10, -4 }, { -37876, 10, -4 }, { -13616, 10, -4 }, { -14334, 10, -4 }, { 15012, 10, -4 }, { 7568, 10, -4 }, { 2812, 10, -4 }, { 15257, 10, -4 }, { -9779, 10, -4 }, { 12593, 10, -4 }, { 424, 10, -3 }, { 27843, 10, -4 }, { 28206, 10, -4 }, { -64, 10, -4 }, { 20828, 10, -4 }, { 22243, 10, -4 }, { 4653, 10, -3 }, { 44986, 10, -4 }, { -15706, 10, -4 }, { -19113, 10, -4 }, { 39423, 10, -4 }, { 38327, 10, -4 }, { 3782, 10, -4 }, { 63796, 10, -4 }, { 62731, 10, -4 }, { 59885, 10, -4 }, { -3413, 10, -4 }, { -27876, 10, -4 }, { -25311, 10, -4 }, { -8872, 10, -4 }, { -11005, 10, -4 }, { -23977, 10, -4 }, { -32807, 10, -4 }, { -39157, 10, -4 } }, y { { -23091, 10, -4 }, { -9781, 10, -4 }, { -725, 10, -4 }, { -25254, 10, -4 }, { -1175, 10, -3 }, { -28384, 10, -4 }, { -1217, 10, -4 }, { -261, 10, -2 }, { 10448, 10, -4 }, { -21985, 10, -4 }, { -19112, 10, -4 }, { 21692, 10, -4 }, { -4362, 10, -4 }, { -1441, 10, -4 }, { 24022, 10, -4 }, { 1342, 10, -3 }, { 31278, 10, -4 }, { 16454, 10, -4 }, { 30347, 10, -4 }, { 2193, 10, -3 }, { 7948, 10, -4 }, { -738, 10, -4 }, { -3599, 10, -4 }, { -31012, 10, -4 }, { -8033, 10, -4 }, { -2348, 10, -3 }, { -39134, 10, -4 }, { 2129, 10, -4 }, { -5298, 10, -4 }, { -28051, 10, -4 }, { 9608, 10, -4 }, { -20511, 10, -4 }, { -25497, 10, -4 }, { -21924, 10, -4 }, { 29678, 10, -4 }, { -125, 10, -3 }, { 1786, 10, -4 }, { -4541, 10, -4 }, { -7372, 10, -4 }, { 14632, 10, -4 }, { 3029, 10, -3 }, { 19392, 10, -4 }, { 16483, 10, -4 }, { 37939, 10, -4 }, { 13815, 10, -4 }, { 10865, 10, -4 }, { 27125, 10, -4 }, { 35954, 10, -4 }, { 21223, 10, -4 }, { 27176, 10, -4 }, { 895, 10, -3 }, { 2761, 10, -4 }, { -10314, 10, -4 }, { 4264, 10, -4 }, { -11592, 10, -4 } }, z { { -29598, 10, -4 }, { 837, 10, -4 }, { 12497, 10, -4 }, { -16577, 10, -4 }, { -23125, 10, -4 }, { -6061, 10, -4 }, { -1915, 10, -3 }, { 8078, 10, -4 }, { -28581, 10, -4 }, { 18102, 10, -4 }, { 16539, 10, -4 }, { -27132, 10, -4 }, { 13592, 10, -4 }, { 11762, 10, -4 }, { -15891, 10, -4 }, { 9129, 10, -4 }, { -4458, 10, -4 }, { 7717, 10, -4 }, { 8265, 10, -4 }, { 12649, 10, -4 }, { 1739, 10, -3 }, { 22388, 10, -4 }, { 11626, 10, -4 }, { -15929, 10, -4 }, { -26632, 10, -4 }, { -8042, 10, -4 }, { -6887, 10, -4 }, { -9, 10, -1 }, { -18702, 10, -4 }, { 10222, 10, -4 }, { -37046, 10, -4 }, { 27947, 10, -4 }, { 8912, 10, -4 }, { 25924, 10, -4 }, { -34396, 10, -4 }, { 4569, 10, -4 }, { 21801, 10, -4 }, { 20761, 10, -4 }, { 3404, 10, -4 }, { -12817, 10, -4 }, { -19829, 10, -4 }, { 17352, 10, -4 }, { -21, 10, -4 }, { -6619, 10, -4 }, { 16848, 10, -4 }, { -621, 10, -4 }, { 5823, 10, -4 }, { 15933, 10, -4 }, { 4743, 10, -4 }, { 20901, 10, -4 }, { 25523, 10, -4 }, { 9252, 10, -4 }, { 26177, 10, -4 }, { 30701, 10, -4 }, { -61, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0062475900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 157392, 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 { "10816530 145 17025431378027473896", "11112662 9 17632300119969826137", "11244481 83 16911457857152837769", "11578080 2 17057828234473696313", "12156800 1 17342118218031687516", "14840074 17 18341613741466092953", "19026451 147 17974889187717039995", "20465049 17 11887952134138937921", "20600515 1 15430043136164054970", "25265897 201 17197734745272209580", "3027735 51 12180662989988194952", "35225 105 17345733270577405668", "3524813 1 14431644440493430593", "445580 13 18409442566639147913", "469060 322 17751896229148333464" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 694, 10, -2 }, { 407, 10, -2 }, { 334, 10, -2 }, { 653, 10, -2 }, { 64, 10, -2 }, { -252, 10, -2 }, { 205, 10, -2 }, { 653, 10, -2 }, { 6, 10, -2 }, { -85, 10, -2 }, { -95, 10, -2 }, { -21, 10, -2 }, { -8, 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 { 872039, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2778, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 102, 42, 116, 80, 94, 121, 113, 34, 15, 130, 17, 126, 83, 74, 106, 26, 127, 21, 16, 93, 75, 105, 134, 29, 31, 122, 40, 135, 8, 95, 11, 79, 112, 65, 118, 20, 24, 4, 86, 108, 97, 13, 107, 55, 98, 103, 27, 128, 123, 137, 100, 3, 99, 2, 12, 138, 49, 115, 71, 104, 44, 132, 82, 36, 68, 50, 48, 52, 53, 114, 67, 101, 46, 33, 85, 51, 133, 88, 43, 18, 117, 73, 58, 70, 60, 57, 120, 45, 96, 66, 63, 7, 59, 124, 81, 92, 111, 28, 76, 38, 41, 25, 129, 47, 109, 119, 62, 5, 131, 77, 89, 39, 84, 90, 69, 110, 14, 61, 30, 87, 91, 10, 78, 35, 22, 32, 6, 72, 54, 37, 136, 19, 64, 125, 9, 23, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.3", "10 -0.29", "11 0.14", "12 -0.29", "15 0.28", "17 -0.29", "19 -0.29", "2 -0.65", "20 0.14", "22 0.06", "23 0.66", "24 0.1", "25 0.1", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "35 0.15", "4 -0.05", "44 0.15", "48 0.15", "5 -0.05", "55 0.5", "6 0.23", "7 0.23", "8 -0.29", "9 -0.29" } }, { 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 { 146, 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 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 23 anion", "4 19 20 21 22 hydrophobe", "5 10 11 13 14 16 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }