PC-Compound ::= { id { id cid 5283209 }, 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 { o, 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, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 5, 6, 7, 32, 24, 56, 24, 6, 7, 25, 8, 26, 10, 27, 9, 28, 29, 11, 30, 12, 31, 13, 33, 15, 34, 14, 35, 36, 16, 37, 38, 18, 39, 40, 17, 41, 42, 19, 43, 44, 20, 45, 46, 47, 48, 21, 49, 22, 50, 51, 23, 52, 53, 24, 54, 55 }, order { single, single, single, single, single, single, double, 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 5, above 1, top 6, bottom 7, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 8, bottom 5, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 2, top 5, bottom 10, below 27, parity any, type tetrahedral }, planar { left 9, ltop 8, lbottom 30, right 11, rtop 13, rbottom 33, parity same, type planar }, planar { left 10, ltop 7, lbottom 31, right 12, rtop 15, rbottom 34, parity same, type planar }, planar { left 18, ltop 15, lbottom 45, right 20, rtop 21, rbottom 49, 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, 56 }, conformers { { x { { 14631, 10, -4 }, { 42616, 10, -4 }, { -38538, 10, -4 }, { -34405, 10, -4 }, { 28478, 10, -4 }, { 17997, 10, -4 }, { 33882, 10, -4 }, { 12909, 10, -4 }, { 327, 10, -4 }, { 41682, 10, -4 }, { -12056, 10, -4 }, { 36314, 10, -4 }, { -15001, 10, -4 }, { -28031, 10, -4 }, { 2182, 10, -3 }, { -27913, 10, -4 }, { -41196, 10, -4 }, { 20029, 10, -4 }, { -41293, 10, -4 }, { 13997, 10, -4 }, { 7407, 10, -4 }, { -7196, 10, -4 }, { -16045, 10, -4 }, { -30415, 10, -4 }, { 35314, 10, -4 }, { 1774, 10, -3 }, { 25952, 10, -4 }, { 11441, 10, -4 }, { 20615, 10, -4 }, { 1528, 10, -4 }, { 5226, 10, -3 }, { 4548, 10, -3 }, { -20451, 10, -4 }, { 42726, 10, -4 }, { -15952, 10, -4 }, { -6953, 10, -4 }, { -36435, 10, -4 }, { -29806, 10, -4 }, { 15516, 10, -4 }, { 18041, 10, -4 }, { -19713, 10, -4 }, { -26082, 10, -4 }, { -49439, 10, -4 }, { -43004, 10, -4 }, { 24202, 10, -4 }, { -39864, 10, -4 }, { -33342, 10, -4 }, { -50867, 10, -4 }, { 13821, 10, -4 }, { 7805, 10, -4 }, { 1299, 10, -3 }, { -11016, 10, -4 }, { -7715, 10, -4 }, { -12872, 10, -4 }, { -1547, 10, -3 }, { -47878, 10, -4 } }, y { { 18762, 10, -4 }, { 8981, 10, -4 }, { -2862, 10, -3 }, { -3314, 10, -3 }, { 19316, 10, -4 }, { 26772, 10, -4 }, { 6309, 10, -4 }, { 2157, 10, -3 }, { 28225, 10, -4 }, { -1564, 10, -4 }, { 23651, 10, -4 }, { -11016, 10, -4 }, { 11278, 10, -4 }, { 12293, 10, -4 }, { -14879, 10, -4 }, { 23683, 10, -4 }, { 24496, 10, -4 }, { -29013, 10, -4 }, { 36046, 10, -4 }, { -3318, 10, -3 }, { -24758, 10, -4 }, { -28701, 10, -4 }, { -26631, 10, -4 }, { -29879, 10, -4 }, { 24993, 10, -4 }, { 37547, 10, -4 }, { 101, 10, -4 }, { 10722, 10, -4 }, { 23253, 10, -4 }, { 3723, 10, -3 }, { 691, 10, -4 }, { 442, 10, -4 }, { 28994, 10, -4 }, { -16128, 10, -4 }, { 2876, 10, -4 }, { 8794, 10, -4 }, { 13696, 10, -4 }, { 2794, 10, -4 }, { -7887, 10, -4 }, { -14366, 10, -4 }, { 22126, 10, -4 }, { 33269, 10, -4 }, { 25806, 10, -4 }, { 15117, 10, -4 }, { -36703, 10, -4 }, { 45613, 10, -4 }, { 34905, 10, -4 }, { 36424, 10, -4 }, { -43916, 10, -4 }, { -14098, 10, -4 }, { -26076, 10, -4 }, { -22721, 10, -4 }, { -39183, 10, -4 }, { -33215, 10, -4 }, { -16247, 10, -4 }, { -30668, 10, -4 } }, z { { -8137, 10, -4 }, { 11725, 10, -4 }, { -7815, 10, -4 }, { 14076, 10, -4 }, { -4475, 10, -4 }, { 3265, 10, -4 }, { 746, 10, -4 }, { 16162, 10, -4 }, { 21184, 10, -4 }, { -9396, 10, -4 }, { 18817, 10, -4 }, { -17259, 10, -4 }, { 10841, 10, -4 }, { 285, 10, -3 }, { -16872, 10, -4 }, { -7393, 10, -4 }, { -1492, 10, -3 }, { -12158, 10, -4 }, { -24808, 10, -4 }, { -916, 10, -4 }, { 9631, 10, -4 }, { 12069, 10, -4 }, { -191, 10, -4 }, { 2973, 10, -4 }, { -10636, 10, -4 }, { 2336, 10, -4 }, { 4943, 10, -4 }, { 16056, 10, -4 }, { 23799, 10, -4 }, { 27151, 10, -4 }, { -10528, 10, -4 }, { 15404, 10, -4 }, { 23193, 10, -4 }, { -24398, 10, -4 }, { 17822, 10, -4 }, { 3869, 10, -4 }, { 9771, 10, -4 }, { -2321, 10, -4 }, { -11384, 10, -4 }, { -27172, 10, -4 }, { -14509, 10, -4 }, { -2404, 10, -4 }, { -7812, 10, -4 }, { -20299, 10, -4 }, { -18649, 10, -4 }, { -19685, 10, -4 }, { -32246, 10, -4 }, { -30099, 10, -4 }, { 904, 10, -4 }, { 7286, 10, -4 }, { 18979, 10, -4 }, { 20442, 10, -4 }, { 15296, 10, -4 }, { -8346, 10, -4 }, { -3573, 10, -4 }, { -5625, 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 "00509D8900000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 166808, 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 { 4573, 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 { "10688039 33 18045789150059744339", "13122387 1 17981065019385180722", "13402501 40 18053951928531595274", "14251757 17 18411703145270865351", "14725015 67 18194390319633367890", "15322687 12 17973996263831332189", "19026451 147 17768509621973463479", "19930381 70 17697045003779216603", "20764821 26 18270701829854172026", "21285901 2 17979351181584198803", "238 59 17756154388157953141", "3052486 1 18336838532955882106", "463206 1 18270964527059959984", "508706 21 18407760356671775335" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47043, 10, -2 }, { 792, 10, -2 }, { 608, 10, -2 }, { 214, 10, -2 }, { 289, 10, -2 }, { 493, 10, -2 }, { -21, 10, -2 }, { -313, 10, -2 }, { -54, 10, -1 }, { 337, 10, -2 }, { 131, 10, -2 }, { 113, 10, -2 }, { -13, 10, -1 }, { 257, 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 { 905156, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2852, 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 { 5, 107, 122, 6, 22, 10, 106, 141, 114, 75, 59, 19, 80, 124, 92, 125, 131, 16, 105, 88, 42, 90, 69, 140, 83, 64, 43, 94, 93, 76, 60, 119, 61, 55, 101, 129, 120, 130, 49, 118, 121, 74, 133, 139, 32, 117, 37, 116, 51, 138, 70, 46, 35, 66, 41, 3, 47, 89, 84, 108, 87, 72, 111, 143, 53, 132, 79, 123, 33, 68, 67, 62, 142, 98, 50, 57, 85, 109, 86, 4, 112, 144, 29, 137, 96, 113, 134, 8, 18, 104, 58, 28, 97, 99, 34, 30, 82, 7, 31, 14, 12, 9, 24, 11, 102, 127, 63, 20, 81, 135, 23, 91, 48, 26, 40, 1, 54, 78, 128, 71, 100, 39, 21, 73, 45, 38, 36, 115, 13, 110, 136, 25, 56, 65, 27, 2, 77, 126, 15, 52, 95, 103, 44, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "29", "1 -0.3", "10 -0.29", "11 -0.29", "12 -0.29", "13 0.14", "15 0.28", "18 -0.29", "2 -0.68", "20 -0.29", "21 0.14", "23 0.06", "24 0.66", "25 0.1", "26 0.1", "3 -0.65", "30 0.15", "31 0.15", "32 0.4", "33 0.15", "34 0.15", "4 -0.57", "45 0.15", "49 0.15", "5 -0.05", "56 0.5", "6 -0.05", "7 0.51", "8 0.23", "9 -0.29" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 146, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 1 acceptor", "1 19 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "3 3 4 24 anion", "4 20 21 22 23 hydrophobe", "5 11 13 14 16 17 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }