PC-Compounds ::= { { id { id cid 40225210 }, 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 }, element { s, s, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 30, 31, 32, 32, 33, 33, 34 }, aid2 { 3, 4, 5, 14, 29, 34, 9, 10, 11, 12, 13, 13, 23, 18, 23, 11, 35, 36, 12, 37, 38, 39, 40, 41, 42, 15, 16, 17, 18, 21, 19, 43, 22, 44, 24, 20, 25, 22, 27, 26, 45, 46, 29, 28, 47, 30, 48, 28, 49, 31, 50, 51, 32, 31, 52, 53, 33, 54, 34, 55, 56 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { -27829, 10, -4 }, { 5754, 10, -3 }, { -28779, 10, -4 }, { -31083, 10, -4 }, { -1226, 10, -3 }, { 10492, 10, -4 }, { 33856, 10, -4 }, { 45403, 10, -4 }, { -1027, 10, -3 }, { -6994, 10, -4 }, { 4633, 10, -4 }, { 7949, 10, -4 }, { 22257, 10, -4 }, { -37697, 10, -4 }, { 21425, 10, -4 }, { -42714, 10, -4 }, { -40467, 10, -4 }, { 33638, 10, -4 }, { -5058, 10, -3 }, { -53397, 10, -4 }, { 9186, 10, -4 }, { -48264, 10, -4 }, { 44873, 10, -4 }, { 33211, 10, -4 }, { -55712, 10, -4 }, { 9052, 10, -4 }, { -61262, 10, -4 }, { 21081, 10, -4 }, { 57463, 10, -4 }, { -63508, 10, -4 }, { -66279, 10, -4 }, { 70209, 10, -4 }, { 80168, 10, -4 }, { 74656, 10, -4 }, { -15409, 10, -4 }, { -14152, 10, -4 }, { -8438, 10, -4 }, { -12193, 10, -4 }, { 9834, 10, -4 }, { 5924, 10, -4 }, { 11525, 10, -4 }, { 13465, 10, -4 }, { -40546, 10, -4 }, { -3664, 10, -3 }, { -356, 10, -4 }, { -50295, 10, -4 }, { 42486, 10, -4 }, { -53675, 10, -4 }, { -38, 10, -3 }, { -63553, 10, -4 }, { 21066, 10, -4 }, { -67417, 10, -4 }, { -72349, 10, -4 }, { 7245, 10, -3 }, { 90833, 10, -4 }, { 79862, 10, -4 } }, y { { -29898, 10, -4 }, { -21448, 10, -4 }, { -38888, 10, -4 }, { -34357, 10, -4 }, { -22754, 10, -4 }, { -5897, 10, -4 }, { -5146, 10, -4 }, { 1599, 10, -3 }, { -1199, 10, -3 }, { -18611, 10, -4 }, { -9026, 10, -4 }, { -15689, 10, -4 }, { 1677, 10, -4 }, { -15698, 10, -4 }, { 15559, 10, -4 }, { -7913, 10, -4 }, { -12274, 10, -4 }, { 2249, 10, -3 }, { 3415, 10, -4 }, { 6897, 10, -4 }, { 2246, 10, -3 }, { -1054, 10, -4 }, { 2528, 10, -4 }, { 36396, 10, -4 }, { 11364, 10, -4 }, { 36359, 10, -4 }, { 18225, 10, -4 }, { 43333, 10, -4 }, { -4341, 10, -4 }, { 22586, 10, -4 }, { 2601, 10, -3 }, { 886, 10, -4 }, { -9289, 10, -4 }, { -21903, 10, -4 }, { -2834, 10, -4 }, { -15124, 10, -4 }, { -26574, 10, -4 }, { -9619, 10, -4 }, { -17693, 10, -4 }, { -653, 10, -4 }, { -11873, 10, -4 }, { -24919, 10, -4 }, { -1057, 10, -3 }, { -18171, 10, -4 }, { 17262, 10, -4 }, { 1441, 10, -4 }, { 42089, 10, -4 }, { 888, 10, -3 }, { 41725, 10, -4 }, { 21089, 10, -4 }, { 54183, 10, -4 }, { 28651, 10, -4 }, { 34747, 10, -4 }, { 11472, 10, -4 }, { -7451, 10, -4 }, { -31364, 10, -4 } }, z { { -1599, 10, -4 }, { -1274, 10, -4 }, { 9698, 10, -4 }, { -14975, 10, -4 }, { -1759, 10, -4 }, { -167, 10, -4 }, { -343, 10, -4 }, { 477, 10, -4 }, { -11875, 10, -4 }, { 11551, 10, -4 }, { -1328, 10, -3 }, { 10461, 10, -4 }, { 61, 10, -4 }, { 1945, 10, -4 }, { 677, 10, -4 }, { -849, 10, -3 }, { 15148, 10, -4 }, { 868, 10, -4 }, { -5837, 10, -4 }, { 7589, 10, -4 }, { 1092, 10, -4 }, { 17966, 10, -4 }, { -109, 10, -4 }, { 1482, 10, -4 }, { -16215, 10, -4 }, { 1702, 10, -4 }, { 10241, 10, -4 }, { 1897, 10, -4 }, { -525, 10, -4 }, { -13396, 10, -4 }, { -194, 10, -4 }, { -413, 10, -4 }, { -952, 10, -4 }, { -1453, 10, -4 }, { -8765, 10, -4 }, { -21617, 10, -4 }, { 18916, 10, -4 }, { 1503, 10, -3 }, { -17552, 10, -4 }, { -20246, 10, -4 }, { 20101, 10, -4 }, { 8279, 10, -4 }, { -18816, 10, -4 }, { 23429, 10, -4 }, { 1002, 10, -4 }, { 28361, 10, -4 }, { 1648, 10, -4 }, { -2661, 10, -3 }, { 2035, 10, -4 }, { 20484, 10, -4 }, { 2376, 10, -4 }, { -21514, 10, -4 }, { 1993, 10, -4 }, { 29, 10, -4 }, { -97, 10, -3 }, { -1915, 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 "0265C9BA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 985876, 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 { 50969, 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 { "10674148 151 17967813835003396978", "10842051 180 9511164244759263611", "10864689 126 18263634083148776101", "10928967 22 11746934309195155841", "11211813 89 18336266761197235070", "11621639 179 17897433992224246893", "11763715 3 17400651913960030799", "12107183 9 18342464746143710378", "12422481 6 18341893025988506772", "13590594 115 18410578379388993528", "14117953 113 18341613651499055021", "14675019 173 17749113279203880596", "14790565 3 17472139956717096356", "14856354 85 15574724599010046899", "14904525 67 16805321136730698428", "15021287 119 18272087236032831806", "15064981 113 17275111599955032421", "15183329 4 18411696569713267590", "15890870 6 18336543799510301877", "16087824 20 18339081458518392429", "16628084 112 17898003530742090762", "16990350 14 17833554870279816796", "17844677 252 18196378241093720086", "19311894 1 18338796822993670227", "21279426 13 18335420179592244068", "21315764 268 18265337390364005403", "23559900 14 18340482365649813266", "24204213 92 17413035283483694847", "24771293 8 18199738315307130736", "249057 3 18411982442398418019", "25223398 141 17749664070025837316", "2838139 119 18413106165421622893", "3103668 31 18117839893989547228", "3117164 225 18410576227140210400", "335352 9 18411135822750677676", "3459 83 18343584049043894864", "3737641 26 8070038782893401969", "4144715 1 18191028000512311450", "46939830 39 18041005037555478676", "4938544 92 13479124650304803327", "6009941 240 17967538951957661698", "6086070 43 18338782494661134231", "6328613 192 18408325514354515732", "6371380 46 18333447647226910842", "6376802 137 17418093174558071680", "9982175 41 15213851603198685373" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67574, 10, -2 }, { 1978, 10, -2 }, { 472, 10, -2 }, { 124, 10, -2 }, { 1098, 10, -2 }, { 217, 10, -2 }, { -1, 10, -2 }, { 68, 10, -2 }, { -105, 10, -2 }, { -39, 10, -2 }, { 14, 10, -2 }, { -22, 10, -1 }, { -35, 10, -2 }, { 83, 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 { 1484191, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3648, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 26, 112, 60, 98, 44, 144, 212, 151, 48, 64, 74, 199, 226, 113, 141, 197, 43, 117, 111, 73, 128, 220, 22, 214, 124, 70, 223, 92, 51, 225, 175, 84, 38, 219, 83, 217, 68, 208, 65, 194, 40, 182, 118, 123, 221, 188, 78, 57, 77, 207, 216, 116, 93, 187, 69, 30, 53, 120, 139, 127, 195, 95, 176, 170, 99, 63, 101, 21, 129, 206, 147, 61, 52, 178, 222, 200, 105, 192, 145, 86, 165, 191, 173, 82, 62, 126, 36, 215, 135, 56, 106, 49, 137, 80, 122, 164, 42, 125, 168, 159, 67, 210, 171, 140, 162, 45, 181, 31, 8, 169, 104, 152, 88, 24, 25, 96, 160, 41, 39, 109, 71, 201, 102, 136, 209, 79, 54, 55, 10, 90, 224, 115, 97, 66, 177, 228, 202, 35, 89, 218, 47, 156, 50, 138, 28, 94, 37, 29, 131, 205, 180, 148, 196, 183, 76, 9, 46, 143, 103, 203, 149, 179, 211, 2, 27, 59, 13, 157, 163, 134, 172, 6, 32, 108, 23, 14, 130, 20, 58, 142, 34, 18, 155, 150, 81, 119, 4, 161, 121, 16, 227, 72, 146, 184, 85, 15, 17, 193, 174, 132, 166, 33, 87, 204, 154, 75, 198, 167, 5, 190, 185, 189, 11, 100, 213, 12, 133, 3, 158, 114, 186, 19, 107, 110, 153, 7, 91 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 1.45", "10 0.36", "11 0.37", "12 0.37", "13 0.41", "14 -0.01", "16 -0.15", "17 -0.15", "18 0.31", "2 -0.08", "21 -0.15", "22 -0.15", "23 0.67", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.01", "3 -0.65", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.11", "4 -0.65", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.85", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.84", "7 -0.62", "8 -0.62", "9 0.36" } }, { 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 { 52, 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 { "10", "1 3 acceptor", "1 4 acceptor", "3 6 7 13 cation", "3 7 8 23 cation", "5 2 29 32 33 34 rings", "6 14 16 17 19 20 22 rings", "6 15 18 21 24 26 28 rings", "6 19 20 25 27 30 31 rings", "6 5 6 9 10 11 12 rings", "6 7 8 13 15 18 23 rings" } } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }