PC-Compounds ::= { { id { id cid 53481450 }, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 17, 18, 18, 19, 20, 21, 21, 22 }, aid2 { 16, 54, 23, 55, 23, 5, 6, 24, 25, 7, 26, 27, 8, 28, 29, 9, 30, 31, 12, 32, 33, 34, 35, 11, 14, 36, 37, 15, 38, 39, 13, 40, 18, 41, 42, 23, 43, 44, 19, 45, 20, 21, 46, 19, 22, 47, 48, 20, 49, 50, 51, 22, 52, 53 }, order { single, single, single, single, double, 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, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single } }, stereo { tetrahedral { center 16, above 1, top 20, bottom 21, below 46, parity any, type tetrahedral }, planar { left 8, ltop 6, lbottom 32, right 12, rtop 13, rbottom 40, parity same, type planar }, planar { left 15, ltop 11, lbottom 45, right 19, rtop 17, rbottom 50, parity same, type planar }, planar { left 18, ltop 13, lbottom 49, right 20, rtop 16, rbottom 51, parity same, type planar }, planar { left 21, ltop 16, lbottom 52, right 22, rtop 17, rbottom 53, 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 { { -13368, 10, -4 }, { 49403, 10, -4 }, { 41156, 10, -4 }, { 344, 10, -3 }, { 2236, 10, -4 }, { -8773, 10, -4 }, { 14328, 10, -4 }, { -21834, 10, -4 }, { 12308, 10, -4 }, { 26178, 10, -4 }, { 19359, 10, -4 }, { -33498, 10, -4 }, { -35455, 10, -4 }, { 34163, 10, -4 }, { 12539, 10, -4 }, { -2074, 10, -3 }, { -9363, 10, -4 }, { -40051, 10, -4 }, { -255, 10, -4 }, { -33513, 10, -4 }, { -22424, 10, -4 }, { -17523, 10, -4 }, { 41685, 10, -4 }, { 5397, 10, -4 }, { 12215, 10, -4 }, { 1119, 10, -4 }, { -683, 10, -3 }, { -6186, 10, -4 }, { -9796, 10, -4 }, { 15993, 10, -4 }, { 23322, 10, -4 }, { -2164, 10, -3 }, { 3576, 10, -4 }, { 10848, 10, -4 }, { 21074, 10, -4 }, { 32904, 10, -4 }, { 18682, 10, -4 }, { 26907, 10, -4 }, { 12429, 10, -4 }, { -42087, 10, -4 }, { -26889, 10, -4 }, { -43481, 10, -4 }, { 41459, 10, -4 }, { 27376, 10, -4 }, { 18437, 10, -4 }, { -14615, 10, -4 }, { -16186, 10, -4 }, { -3635, 10, -4 }, { -49345, 10, -4 }, { -4385, 10, -4 }, { -3808, 10, -3 }, { -2827, 10, -3 }, { -19905, 10, -4 }, { -4942, 10, -4 }, { 54437, 10, -4 } }, y { { 3601, 10, -4 }, { -10697, 10, -4 }, { -8354, 10, -4 }, { -2188, 10, -3 }, { -22977, 10, -4 }, { -15981, 10, -4 }, { -29717, 10, -4 }, { -23447, 10, -4 }, { -31534, 10, -4 }, { 14679, 10, -4 }, { 27288, 10, -4 }, { -1927, 10, -3 }, { -5773, 10, -4 }, { 6942, 10, -4 }, { 35519, 10, -4 }, { 6644, 10, -4 }, { 23495, 10, -4 }, { -6839, 10, -4 }, { 33824, 10, -4 }, { -1375, 10, -4 }, { 21538, 10, -4 }, { 29059, 10, -4 }, { -4747, 10, -4 }, { -31864, 10, -4 }, { -15768, 10, -4 }, { -12939, 10, -4 }, { -28589, 10, -4 }, { -15258, 10, -4 }, { -5623, 10, -4 }, { -39538, 10, -4 }, { -23778, 10, -4 }, { -33423, 10, -4 }, { -37807, 10, -4 }, { -21876, 10, -4 }, { -36344, 10, -4 }, { 1754, 10, -3 }, { 8021, 10, -4 }, { 33665, 10, -4 }, { 24554, 10, -4 }, { -25921, 10, -4 }, { 791, 10, -4 }, { -778, 10, -4 }, { 13653, 10, -4 }, { 3158, 10, -4 }, { 43188, 10, -4 }, { 2548, 10, -4 }, { 20327, 10, -4 }, { 14659, 10, -4 }, { -12145, 10, -4 }, { 40317, 10, -4 }, { -2567, 10, -4 }, { 26587, 10, -4 }, { 3967, 10, -3 }, { 8442, 10, -4 }, { -18286, 10, -4 } }, z { { 27138, 10, -4 }, { 9168, 10, -4 }, { -11922, 10, -4 }, { -13849, 10, -4 }, { 1397, 10, -4 }, { -21025, 10, -4 }, { 7911, 10, -4 }, { -20418, 10, -4 }, { 22877, 10, -4 }, { -4925, 10, -4 }, { 529, 10, -4 }, { -15272, 10, -4 }, { -8977, 10, -4 }, { 5568, 10, -4 }, { -10006, 10, -4 }, { 15305, 10, -4 }, { -7704, 10, -4 }, { 5269, 10, -4 }, { -13668, 10, -4 }, { 15643, 10, -4 }, { 13603, 10, -4 }, { 3614, 10, -4 }, { -255, 10, -4 }, { -17967, 10, -4 }, { -16289, 10, -4 }, { 561, 10, -3 }, { 3945, 10, -4 }, { -3168, 10, -3 }, { -17755, 10, -4 }, { 3335, 10, -4 }, { 6142, 10, -4 }, { -24775, 10, -4 }, { 24931, 10, -4 }, { 27822, 10, -4 }, { 27327, 10, -4 }, { -13124, 10, -4 }, { -9374, 10, -4 }, { 5311, 10, -4 }, { 857, 10, -3 }, { -15751, 10, -4 }, { -10088, 10, -4 }, { -1457, 10, -3 }, { 10241, 10, -4 }, { 13291, 10, -4 }, { -14955, 10, -4 }, { 7289, 10, -4 }, { -15683, 10, -4 }, { -483, 10, -3 }, { 7194, 10, -4 }, { -21347, 10, -4 }, { 25463, 10, -4 }, { 21275, 10, -4 }, { 3546, 10, -4 }, { 26697, 10, -4 }, { 5522, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03300FEA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 150538, 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 { 40653, 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 { "10708813 3 18342740723409177940", "12156800 1 17403956783465906281", "12422481 6 18197808555988218393", "12539773 59 18130523962947329585", "14251751 93 18200875067673469098", "14840074 17 18342469131621616145", "20600515 1 17400029491525103792", "20905425 154 17831031134657958944", "21315764 21 17902202818819321901", "35225 105 16961578416131841927", "445580 44 18192688129989161256", "445580 8 18200610175802605265", "469060 322 18336529578139959034", "7064713 232 17775017755899995161" } }, { 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 }, { 718, 10, -2 }, { 494, 10, -2 }, { 23, 10, -1 }, { 412, 10, -2 }, { 181, 10, -2 }, { 49, 10, -2 }, { -221, 10, -2 }, { 4, 10, -1 }, { 123, 10, -2 }, { -56, 10, -2 }, { -139, 10, -2 }, { -113, 10, -2 }, { -226, 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 { 860353, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2798, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 214, 45, 135, 209, 139, 5, 193, 19, 176, 78, 147, 145, 195, 32, 116, 2, 131, 217, 55, 65, 41, 157, 164, 125, 107, 93, 206, 26, 10, 179, 219, 169, 56, 165, 211, 221, 101, 220, 216, 129, 126, 39, 189, 98, 218, 123, 61, 198, 224, 114, 229, 170, 158, 12, 103, 181, 9, 186, 85, 146, 18, 227, 163, 155, 178, 86, 138, 60, 81, 230, 180, 37, 166, 124, 149, 95, 185, 25, 110, 54, 203, 33, 137, 128, 16, 175, 202, 182, 99, 152, 6, 213, 194, 72, 144, 34, 76, 51, 88, 134, 172, 154, 167, 197, 150, 57, 191, 153, 156, 74, 42, 171, 148, 132, 104, 100, 120, 174, 7, 212, 40, 192, 122, 49, 105, 226, 190, 130, 46, 35, 113, 14, 225, 31, 205, 70, 13, 121, 15, 208, 133, 90, 200, 94, 80, 92, 204, 27, 188, 96, 159, 17, 168, 62, 50, 140, 228, 127, 24, 22, 21, 141, 43, 187, 199, 87, 109, 162, 215, 83, 68, 58, 117, 183, 75, 3, 196, 66, 222, 118, 115, 161, 69, 143, 44, 102, 151, 11, 177, 160, 106, 210, 23, 112, 119, 64, 77, 136, 79, 84, 207, 52, 29, 20, 48, 28, 184, 71, 73, 30, 67, 47, 201, 59, 4, 8, 63, 142, 97, 91, 82, 38, 173, 108, 36, 89, 111, 53, 223 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.68", "11 0.14", "12 -0.29", "13 0.28", "14 0.06", "15 -0.29", "16 0.56", "17 0.28", "18 -0.29", "19 -0.29", "2 -0.65", "20 -0.29", "21 -0.29", "22 -0.29", "23 0.66", "3 -0.57", "32 0.15", "40 0.15", "45 0.15", "49 0.15", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.4", "55 0.5", "6 0.14", "8 -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 { 14, 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 2 acceptor", "1 3 acceptor", "1 9 hydrophobe", "3 2 3 23 anion", "4 10 11 14 15 hydrophobe", "5 4 5 6 7 8 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }