PC-Compounds ::= { { id { id cid 24790871 }, 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, 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, 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, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28 }, aid2 { 11, 12, 17, 26, 8, 11, 13, 12, 15, 38, 19, 27, 8, 9, 12, 29, 30, 31, 10, 32, 33, 11, 34, 35, 14, 36, 37, 17, 18, 16, 39, 40, 19, 41, 42, 20, 21, 43, 23, 22, 44, 22, 45, 46, 24, 25, 28, 47, 48, 49, 50, 51, 52, 53, 28, 54, 55 }, order { double, double, 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, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 12, below 29, parity any, 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 }, conformers { { x { { -14272, 10, -4 }, { -492, 10, -4 }, { -21108, 10, -4 }, { -18739, 10, -4 }, { 1555, 10, -3 }, { 43331, 10, -4 }, { 154, 10, -4 }, { -14809, 10, -4 }, { 7602, 10, -4 }, { 4318, 10, -4 }, { -1045, 10, -3 }, { 4808, 10, -4 }, { -32884, 10, -4 }, { -36767, 10, -4 }, { 22034, 10, -4 }, { 36824, 10, -4 }, { -30693, 10, -4 }, { -46564, 10, -4 }, { 39123, 10, -4 }, { -34415, 10, -4 }, { -50288, 10, -4 }, { -44212, 10, -4 }, { 3693, 10, -3 }, { 392, 10, -2 }, { 32286, 10, -4 }, { -15429, 10, -4 }, { 45431, 10, -4 }, { 43532, 10, -4 }, { 2049, 10, -4 }, { -18358, 10, -4 }, { -20111, 10, -4 }, { 4765, 10, -4 }, { 18432, 10, -4 }, { 8319, 10, -4 }, { 9228, 10, -4 }, { -3859, 10, -3 }, { -35456, 10, -4 }, { 19028, 10, -4 }, { 21157, 10, -4 }, { 16559, 10, -4 }, { 41684, 10, -4 }, { 41857, 10, -4 }, { -51385, 10, -4 }, { -30139, 10, -4 }, { -57914, 10, -4 }, { -47117, 10, -4 }, { 37612, 10, -4 }, { 21494, 10, -4 }, { 37512, 10, -4 }, { 34265, 10, -4 }, { -7997, 10, -4 }, { -10075, 10, -4 }, { -2291, 10, -3 }, { 48786, 10, -4 }, { 45351, 10, -4 } }, y { { -25707, 10, -4 }, { 549, 10, -3 }, { 5005, 10, -4 }, { -17867, 10, -4 }, { 2333, 10, -4 }, { -5463, 10, -4 }, { -15376, 10, -4 }, { -16838, 10, -4 }, { -25644, 10, -4 }, { -24079, 10, -4 }, { -2293, 10, -3 }, { -14, 10, -2 }, { -15762, 10, -4 }, { -1312, 10, -4 }, { 15204, 10, -4 }, { 14038, 10, -4 }, { 841, 10, -3 }, { 2346, 10, -4 }, { 7375, 10, -4 }, { 21792, 10, -4 }, { 15727, 10, -4 }, { 2545, 10, -3 }, { 14367, 10, -4 }, { 7757, 10, -4 }, { 2852, 10, -3 }, { 15579, 10, -4 }, { -1156, 10, -3 }, { -5454, 10, -4 }, { -17405, 10, -4 }, { -26024, 10, -4 }, { -8444, 10, -4 }, { -35724, 10, -4 }, { -24753, 10, -4 }, { -32709, 10, -4 }, { -15161, 10, -4 }, { -22094, 10, -4 }, { -19174, 10, -4 }, { -4083, 10, -4 }, { 1988, 10, -3 }, { 2154, 10, -3 }, { 23844, 10, -4 }, { 8063, 10, -4 }, { -5106, 10, -4 }, { 29882, 10, -4 }, { 18578, 10, -4 }, { 35867, 10, -4 }, { 12757, 10, -4 }, { 29065, 10, -4 }, { 34679, 10, -4 }, { 33202, 10, -4 }, { 11064, 10, -4 }, { 22752, 10, -4 }, { 20394, 10, -4 }, { -21859, 10, -4 }, { -1081, 10, -3 } }, z { { -2026, 10, -3 }, { 5839, 10, -4 }, { -17435, 10, -4 }, { 1127, 10, -4 }, { 2241, 10, -3 }, { 4915, 10, -4 }, { 17482, 10, -4 }, { 15191, 10, -4 }, { 9126, 10, -4 }, { -5611, 10, -4 }, { -8856, 10, -4 }, { 14515, 10, -4 }, { -1667, 10, -4 }, { -423, 10, -4 }, { 21362, 10, -4 }, { 17758, 10, -4 }, { -8371, 10, -4 }, { 8806, 10, -4 }, { 4415, 10, -4 }, { -7086, 10, -4 }, { 1009, 10, -3 }, { 2145, 10, -4 }, { -7344, 10, -4 }, { -19366, 10, -4 }, { -7394, 10, -4 }, { -2514, 10, -3 }, { -6967, 10, -4 }, { -1926, 10, -3 }, { 28107, 10, -4 }, { 20032, 10, -4 }, { 19827, 10, -4 }, { 12412, 10, -4 }, { 10565, 10, -4 }, { -11062, 10, -4 }, { -9681, 10, -4 }, { 5238, 10, -4 }, { -11762, 10, -4 }, { 29475, 10, -4 }, { 31234, 10, -4 }, { 14349, 10, -4 }, { 18107, 10, -4 }, { 25484, 10, -4 }, { 15076, 10, -4 }, { -12905, 10, -4 }, { 17278, 10, -4 }, { 3156, 10, -4 }, { -2888, 10, -3 }, { -5723, 10, -4 }, { -28, 10, -4 }, { -17111, 10, -4 }, { -31796, 10, -4 }, { -18826, 10, -4 }, { -31529, 10, -4 }, { -6339, 10, -4 }, { -28506, 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 "017A475700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 74208, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40598, 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 { "10670039 82 18186522094213001252", "11578080 2 18128822022417637224", "11595378 159 16153708682837298751", "12156800 1 13773906044829189076", "12422481 6 18041838389826785652", "12596602 18 15357994368320641605", "13083527 12 8357955772165728507", "13224815 77 16081356466996592020", "13544653 18 9295283945760357055", "13642711 20 17631458869073202479", "14251751 93 18334851731932971469", "14251757 17 17846777442347688282", "14341114 328 16660371367831930161", "14840074 17 17023194820662656517", "14910302 57 17845366829016745111", "15210252 30 16465587063238114461", "15664445 248 16468389284359122606", "17349148 13 12607409909346463968", "17809404 112 15769772485799286526", "21315759 227 13182153267616576125", "21864079 5 17313369141629790636", "23559900 14 17346597526036052394", "2637199 183 17676212355599446000", "3298306 158 18131072584731933215", "3729539 64 17843701975165489062", "392239 28 16226055474430352889", "4098825 35 18336838567304843780", "445580 13 14923944552860031407", "445580 8 17822006488945712893", "469060 322 13696998556392866987", "5161694 15 17988925586978480728", "5895379 119 18262793103320303656", "7399639 24 16551404503941583978" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54368, 10, -2 }, { 1025, 10, -2 }, { 315, 10, -2 }, { 23, 10, -1 }, { 46, 10, -2 }, { 35, 10, -2 }, { 1, 10, -1 }, { -562, 10, -2 }, { 79, 10, -2 }, { -97, 10, -2 }, { 49, 10, -2 }, { 121, 10, -2 }, { -24, 10, -2 }, { 21, 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 { 1151257, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3009, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 63, 65, 55, 104, 61, 75, 73, 69, 48, 93, 62, 24, 50, 8, 59, 33, 19, 25, 15, 27, 80, 64, 52, 71, 42, 49, 36, 100, 3, 31, 47, 40, 101, 37, 81, 97, 46, 76, 16, 92, 57, 91, 5, 23, 70, 51, 74, 32, 30, 96, 7, 66, 102, 85, 45, 43, 38, 68, 14, 21, 78, 18, 86, 99, 67, 54, 13, 29, 60, 82, 41, 79, 72, 98, 11, 103, 90, 12, 34, 26, 88, 28, 17, 77, 95, 20, 22, 84, 53, 87, 6, 89, 58, 39, 44, 9, 56, 4, 94, 35, 2, 83, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.57", "10 0.06", "11 0.57", "12 0.57", "13 0.44", "14 -0.14", "15 0.3", "16 0.14", "17 0.08", "18 -0.15", "19 0.17", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.14", "24 -0.15", "25 0.14", "26 0.28", "27 0.16", "28 -0.15", "3 -0.36", "38 0.37", "4 -0.66", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.73", "54 0.15", "55 0.15", "6 -0.62", "7 0.06", "8 0.3" } }, { 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 { 9, 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 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "6 14 17 18 20 21 22 rings", "6 4 7 8 9 10 11 rings", "6 6 19 23 24 27 28 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }