PC-Compounds ::= { { id { id cid 40831226 }, 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, 56, 57 }, element { s, s, o, o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 12, 17, 19, 8, 13, 18, 21, 18, 17, 19, 42, 19, 20, 43, 9, 10, 30, 11, 31, 32, 15, 16, 33, 12, 14, 13, 34, 35, 17, 18, 36, 37, 38, 39, 40, 41, 22, 44, 45, 24, 48, 49, 23, 46, 47, 25, 26, 50, 51, 52, 27, 53, 28, 54, 29, 55, 29, 56, 57 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 8, above 3, top 10, bottom 9, below 30, parity counterclockwise, type tetrahedral } }, 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, 56, 57 }, conformers { { x { { 16426, 10, -4 }, { -7852, 10, -4 }, { 51725, 10, -4 }, { 10232, 10, -4 }, { -6768, 10, -4 }, { -802, 10, -3 }, { -28626, 10, -4 }, { 49643, 10, -4 }, { 35549, 10, -4 }, { 60381, 10, -4 }, { 25473, 10, -4 }, { 29462, 10, -4 }, { 4366, 10, -3 }, { 11335, 10, -4 }, { 58558, 10, -4 }, { 74334, 10, -4 }, { 5171, 10, -4 }, { 3989, 10, -4 }, { -14783, 10, -4 }, { -36873, 10, -4 }, { 3887, 10, -4 }, { -41078, 10, -4 }, { -49885, 10, -4 }, { 12313, 10, -4 }, { -44164, 10, -4 }, { -63743, 10, -4 }, { -52302, 10, -4 }, { -71882, 10, -4 }, { -66161, 10, -4 }, { 50638, 10, -4 }, { 35111, 10, -4 }, { 3314, 10, -3 }, { 59701, 10, -4 }, { 47421, 10, -4 }, { 4484, 10, -3 }, { 58071, 10, -4 }, { 49487, 10, -4 }, { 66947, 10, -4 }, { 75715, 10, -4 }, { 82053, 10, -4 }, { 76132, 10, -4 }, { -14117, 10, -4 }, { -33508, 10, -4 }, { -45759, 10, -4 }, { -31727, 10, -4 }, { -46319, 10, -4 }, { -3222, 10, -3 }, { -6075, 10, -4 }, { 2942, 10, -4 }, { 22375, 10, -4 }, { 13488, 10, -4 }, { 776, 10, -3 }, { -3338, 10, -3 }, { -68316, 10, -4 }, { -47846, 10, -4 }, { -82674, 10, -4 }, { -72499, 10, -4 } }, y { { 26868, 10, -4 }, { 44091, 10, -4 }, { 8358, 10, -4 }, { -20885, 10, -4 }, { -9707, 10, -4 }, { 18172, 10, -4 }, { 29899, 10, -4 }, { -1577, 10, -4 }, { -7643, 10, -4 }, { -12245, 10, -4 }, { 3285, 10, -4 }, { 16042, 10, -4 }, { 20156, 10, -4 }, { 241, 10, -3 }, { -23338, 10, -4 }, { -6106, 10, -4 }, { 14534, 10, -4 }, { -951, 10, -3 }, { 30081, 10, -4 }, { 18931, 10, -4 }, { -33412, 10, -4 }, { 9513, 10, -4 }, { -178, 10, -3 }, { -44596, 10, -4 }, { -13781, 10, -4 }, { -218, 10, -4 }, { -24223, 10, -4 }, { -10658, 10, -4 }, { -22661, 10, -4 }, { 3295, 10, -4 }, { -13927, 10, -4 }, { -13782, 10, -4 }, { -16682, 10, -4 }, { 25688, 10, -4 }, { 26378, 10, -4 }, { -19282, 10, -4 }, { -29173, 10, -4 }, { -30377, 10, -4 }, { -1204, 10, -4 }, { -13815, 10, -4 }, { 1316, 10, -4 }, { 10059, 10, -4 }, { 38316, 10, -4 }, { 23503, 10, -4 }, { 13552, 10, -4 }, { 15178, 10, -4 }, { 5362, 10, -4 }, { -33527, 10, -4 }, { -34664, 10, -4 }, { -44445, 10, -4 }, { -43358, 10, -4 }, { -5434, 10, -3 }, { -15109, 10, -4 }, { 9092, 10, -4 }, { -33565, 10, -4 }, { -9441, 10, -4 }, { -30789, 10, -4 } }, z { { 5981, 10, -4 }, { -8312, 10, -4 }, { 8499, 10, -4 }, { 861, 10, -4 }, { -9907, 10, -4 }, { 174, 10, -3 }, { -1023, 10, -4 }, { -1727, 10, -4 }, { -208, 10, -4 }, { -16, 10, -3 }, { 1264, 10, -4 }, { 4672, 10, -4 }, { 6639, 10, -4 }, { -215, 10, -4 }, { -10524, 10, -4 }, { -1329, 10, -4 }, { 2074, 10, -4 }, { -363, 10, -3 }, { -2157, 10, -4 }, { 3682, 10, -4 }, { -1927, 10, -4 }, { -7576, 10, -4 }, { -282, 10, -3 }, { 3827, 10, -4 }, { 1396, 10, -4 }, { -2641, 10, -4 }, { 5793, 10, -4 }, { 1755, 10, -4 }, { 5972, 10, -4 }, { -11533, 10, -4 }, { 8776, 10, -4 }, { -8947, 10, -4 }, { 9861, 10, -4 }, { -2036, 10, -4 }, { 15562, 10, -4 }, { -20688, 10, -4 }, { -8681, 10, -4 }, { -10146, 10, -4 }, { -11028, 10, -4 }, { -337, 10, -4 }, { 6516, 10, -4 }, { 2203, 10, -4 }, { -3931, 10, -4 }, { 8198, 10, -4 }, { 11715, 10, -4 }, { -15389, 10, -4 }, { -12554, 10, -4 }, { 2629, 10, -4 }, { -12768, 10, -4 }, { -495, 10, -4 }, { 14642, 10, -4 }, { 1855, 10, -4 }, { 1332, 10, -4 }, { -5885, 10, -4 }, { 9083, 10, -4 }, { 19, 10, -2 }, { 9397, 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 "026F08FA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 778453, 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 { 45767, 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 { "10076449 9 18060145345304742864", "10190108 129 18337684035432110707", "10838868 158 18042707124367740307", "11227688 84 18268973350699777717", "11488393 25 17201370572190092174", "11578080 2 17025985234986405999", "11963148 33 18262794073376420235", "12166972 35 17748828548588848141", "12422481 6 17704070698454517269", "12645989 146 18268994357364469959", "13402501 40 18336546114286242499", "14117953 113 18411699886050006253", "14341114 176 18410575128229988861", "14955137 171 18338236076290192389", "15064986 96 17703238330489368471", "18608769 82 18412260649622603614", "19591789 44 18412540990364100620", "19611394 137 17970640808148072019", "20028762 73 18273215304766491398", "21033650 10 16877937184456205821", "21267235 1 18342740706894044204", "23559900 14 18337382868711141649", "3178227 256 18411989082597576315", "350125 39 18412262822733773532", "4073 2 18411982417072388713", "484989 97 18411985741629588122", "5104073 3 18201151079299097984", "54583773 228 18334302011539573500", "59755656 215 18335137575087120495" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57694, 10, -2 }, { 1745, 10, -2 }, { 494, 10, -2 }, { 83, 10, -2 }, { 573, 10, -2 }, { 46, 10, -2 }, { 5, 10, -2 }, { -1055, 10, -2 }, { -46, 10, -2 }, { 91, 10, -2 }, { 19, 10, -2 }, { -16, 10, -2 }, { 7, 10, -2 }, { 176, 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 { 1182844, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3354, 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, 130, 157, 127, 178, 216, 230, 242, 219, 240, 26, 227, 60, 77, 222, 105, 235, 182, 155, 90, 165, 120, 233, 82, 133, 76, 213, 156, 79, 190, 71, 104, 232, 228, 186, 244, 243, 147, 55, 102, 140, 236, 205, 47, 180, 31, 58, 94, 143, 10, 21, 129, 212, 234, 148, 154, 166, 164, 38, 163, 44, 138, 201, 184, 215, 196, 53, 187, 24, 206, 170, 41, 78, 110, 11, 214, 239, 199, 27, 145, 203, 202, 226, 149, 49, 87, 8, 192, 29, 197, 131, 115, 66, 69, 18, 134, 124, 101, 34, 54, 112, 61, 221, 51, 75, 67, 231, 59, 159, 118, 100, 146, 19, 99, 188, 85, 46, 179, 200, 80, 114, 176, 224, 217, 195, 119, 223, 121, 151, 30, 74, 177, 150, 5, 173, 139, 73, 52, 158, 39, 174, 142, 122, 108, 89, 162, 43, 128, 141, 16, 135, 152, 106, 161, 168, 37, 68, 237, 194, 169, 33, 167, 42, 160, 204, 65, 98, 189, 126, 64, 88, 238, 92, 183, 25, 208, 175, 50, 103, 225, 241, 137, 48, 172, 97, 123, 211, 86, 17, 23, 32, 35, 81, 107, 181, 209, 171, 117, 70, 57, 3, 111, 83, 132, 191, 207, 22, 9, 229, 93, 6, 136, 218, 96, 125, 113, 56, 28, 198, 220, 63, 40, 7, 144, 45, 116, 62, 95, 4, 20, 84, 185, 12, 193, 109, 153, 2, 13, 15, 72, 91, 210, 14, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.08", "11 -0.18", "12 -0.14", "13 0.46", "14 -0.09", "17 0.1", "18 0.81", "19 0.5", "2 -0.38", "20 0.3", "21 0.28", "22 0.14", "23 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.56", "4 -0.43", "42 0.37", "43 0.37", "5 -0.57", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.49", "7 -0.73", "8 0.28", "9 0.18" } }, { 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 { 108, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "3 10 15 16 hydrophobe", "5 1 11 12 14 17 rings", "6 23 25 26 27 28 29 rings", "6 3 8 9 11 12 13 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 7 } } }