PC-Compounds ::= { { id { id cid 10236758 }, 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, n, n, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 16, 7, 8, 10, 13, 15, 16, 5, 6, 9, 25, 7, 26, 27, 8, 28, 29, 30, 31, 32, 33, 11, 34, 35, 12, 36, 37, 14, 38, 39, 13, 40, 41, 42, 43, 19, 44, 45, 18, 21, 17, 20, 46, 47, 20, 22, 50, 51, 52, 48, 49, 23, 53, 24, 54, 24, 55, 56 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, single, 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 { { -39752, 10, -4 }, { 13537, 10, -4 }, { -28602, 10, -4 }, { 38272, 10, -4 }, { 37285, 10, -4 }, { 24398, 10, -4 }, { 26611, 10, -4 }, { 14148, 10, -4 }, { 48213, 10, -4 }, { 3341, 10, -4 }, { 62143, 10, -4 }, { -10617, 10, -4 }, { -1541, 10, -3 }, { 72139, 10, -4 }, { -29565, 10, -4 }, { -39942, 10, -4 }, { -5298, 10, -3 }, { -42132, 10, -4 }, { 86118, 10, -4 }, { -54257, 10, -4 }, { -18267, 10, -4 }, { -43245, 10, -4 }, { -19481, 10, -4 }, { -31954, 10, -4 }, { 4179, 10, -3 }, { 46756, 10, -4 }, { 34949, 10, -4 }, { 2105, 10, -3 }, { 24885, 10, -4 }, { 29726, 10, -4 }, { 25957, 10, -4 }, { 4641, 10, -4 }, { 16707, 10, -4 }, { 44802, 10, -4 }, { 48678, 10, -4 }, { 3061, 10, -4 }, { 5693, 10, -4 }, { 65537, 10, -4 }, { 62087, 10, -4 }, { -11428, 10, -4 }, { -17645, 10, -4 }, { -8216, 10, -4 }, { -1613, 10, -3 }, { 68942, 10, -4 }, { 72434, 10, -4 }, { -613, 10, -2 }, { -5337, 10, -3 }, { -63356, 10, -4 }, { -55092, 10, -4 }, { 89737, 10, -4 }, { 86262, 10, -4 }, { 93102, 10, -4 }, { -8269, 10, -4 }, { -52928, 10, -4 }, { -10647, 10, -4 }, { -32874, 10, -4 } }, y { { -27792, 10, -4 }, { -15217, 10, -4 }, { -7572, 10, -4 }, { 457, 10, -4 }, { -12661, 10, -4 }, { 6864, 10, -4 }, { -21896, 10, -4 }, { -3018, 10, -4 }, { 10026, 10, -4 }, { -24335, 10, -4 }, { 3839, 10, -4 }, { -18038, 10, -4 }, { -1382, 10, -3 }, { 13575, 10, -4 }, { 6521, 10, -4 }, { -15538, 10, -4 }, { -8031, 10, -4 }, { 12214, 10, -4 }, { 7622, 10, -4 }, { 342, 10, -3 }, { 1486, 10, -3 }, { 25922, 10, -4 }, { 28535, 10, -4 }, { 34065, 10, -4 }, { -1858, 10, -4 }, { -18144, 10, -4 }, { -10614, 10, -4 }, { 10375, 10, -4 }, { 15676, 10, -4 }, { -25216, 10, -4 }, { -30825, 10, -4 }, { 2329, 10, -4 }, { -5425, 10, -4 }, { 12757, 10, -4 }, { 19315, 10, -4 }, { -3341, 10, -3 }, { -27501, 10, -4 }, { 967, 10, -4 }, { -5194, 10, -4 }, { -9753, 10, -4 }, { -25555, 10, -4 }, { -7605, 10, -4 }, { -22905, 10, -4 }, { 16214, 10, -4 }, { 22857, 10, -4 }, { -15022, 10, -4 }, { -4383, 10, -4 }, { 9099, 10, -4 }, { -385, 10, -4 }, { 5178, 10, -4 }, { -1515, 10, -4 }, { 14756, 10, -4 }, { 11273, 10, -4 }, { 30299, 10, -4 }, { 34857, 10, -4 }, { 4468, 10, -3 } }, z { { 8015, 10, -4 }, { -4017, 10, -4 }, { 4612, 10, -4 }, { -5431, 10, -4 }, { 2429, 10, -4 }, { -6573, 10, -4 }, { -3477, 10, -4 }, { -12178, 10, -4 }, { 1089, 10, -4 }, { -9199, 10, -4 }, { 1905, 10, -4 }, { -8971, 10, -4 }, { 4906, 10, -4 }, { 8144, 10, -4 }, { 2131, 10, -4 }, { 6668, 10, -4 }, { 8366, 10, -4 }, { -589, 10, -4 }, { 8687, 10, -4 }, { -1455, 10, -4 }, { 206, 10, -3 }, { -3338, 10, -4 }, { -546, 10, -4 }, { -3237, 10, -4 }, { -15581, 10, -4 }, { 2205, 10, -4 }, { 12958, 10, -4 }, { 3279, 10, -4 }, { -13084, 10, -4 }, { -1347, 10, -3 }, { 286, 10, -3 }, { -12379, 10, -4 }, { -22583, 10, -4 }, { 11155, 10, -4 }, { -4731, 10, -4 }, { -3033, 10, -4 }, { -19445, 10, -4 }, { -812, 10, -3 }, { 8083, 10, -4 }, { -16087, 10, -4 }, { -12831, 10, -4 }, { 10283, 10, -4 }, { 11036, 10, -4 }, { 18293, 10, -4 }, { 2318, 10, -4 }, { 6966, 10, -4 }, { 18705, 10, -4 }, { 795, 10, -4 }, { -11707, 10, -4 }, { -1351, 10, -4 }, { 14714, 10, -4 }, { 13171, 10, -4 }, { 4169, 10, -4 }, { -5633, 10, -4 }, { -486, 10, -4 }, { -5328, 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 "009C335600000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 407011, 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 { 30471, 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 { "10 15 18411134780017974072", "100830 39 18411417307129985192", "10411042 1 18048599519746705859", "10554248 39 15123519142729438508", "10675989 125 17185027272583989773", "11135609 187 18192706736500728829", "12035758 1 18191332475924641755", "12107183 9 17683517343076696898", "12403259 415 18272099244708494374", "12596602 18 17458907153855537048", "12838862 33 18341034268599689549", "12892183 10 18260833674298361718", "13402501 40 18343865528199918120", "13403585 85 18409166618884284248", "13726171 33 18341898428883701984", "13911987 19 17203324494546468511", "14251764 38 18054511300798247357", "14466204 15 18410291420028780312", "14739800 52 18335127666697451818", "15196674 1 18338239245717041693", "15419008 145 18260816083156705720", "20765182 40 18341608209775192288", "21033648 144 18262511473128204269", "21315764 268 18411696612953207824", "21756936 100 18272641368908615198", "22956985 138 17107638679570931651", "23559900 14 17908707224582631063", "24771293 8 18272099284349617809", "2838139 119 18201429312208151388", "474144 1 17678199271563341772", "484985 159 10737282412102746629", "5104073 3 18263933145889164682", "57527585 21 16843877552253218897", "58902169 19 13038909967382916448", "7808743 9 18342451573869377402", "9709674 26 18196099846030313855", "9981440 41 18260556593379014259" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47808, 10, -2 }, { 174, 10, -1 }, { 332, 10, -2 }, { 95, 10, -2 }, { 3303, 10, -2 }, { 83, 10, -2 }, { -5, 10, -2 }, { 737, 10, -2 }, { 58, 10, -1 }, { -378, 10, -2 }, { -24, 10, -2 }, { 21, 10, -2 }, { -22, 10, -2 }, { 169, 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 { 982004, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2744, 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 { 4, 44, 80, 72, 57, 50, 64, 28, 59, 75, 26, 77, 74, 81, 33, 34, 46, 42, 10, 83, 54, 51, 76, 25, 79, 13, 86, 61, 52, 3, 43, 78, 70, 84, 18, 8, 68, 41, 63, 11, 66, 9, 31, 87, 55, 67, 73, 29, 88, 58, 24, 60, 82, 37, 23, 14, 36, 45, 62, 85, 35, 2, 53, 56, 69, 48, 22, 16, 12, 15, 6, 19, 30, 47, 1, 20, 27, 40, 38, 39, 5, 17, 71, 7, 49, 65, 32, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.57", "10 0.27", "13 0.3", "15 0.12", "16 0.57", "17 0.06", "18 -0.14", "2 -0.81", "20 0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.48", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "7 0.27", "8 0.27" } }, { 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 { 88, 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 { "6", "1 1 acceptor", "1 19 hydrophobe", "1 2 cation", "6 15 18 21 22 23 24 rings", "6 2 4 5 6 7 8 rings", "6 3 15 16 17 18 20 rings" } } }, count { heavy-atom 24, 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 } } }