PC-Compounds ::= { { id { id cid 53347949 }, 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 }, element { s, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 19, 20, 22, 25, 21, 7, 8, 10, 17, 20, 20, 21, 39, 9, 14, 11, 26, 27, 12, 13, 12, 28, 18, 29, 30, 31, 15, 32, 16, 33, 16, 17, 34, 19, 35, 36, 37, 38, 22, 23, 24, 40, 25, 41, 42 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 20932, 10, -4 }, { 62815, 10, -4 }, { 33305, 10, -4 }, { -51932, 10, -4 }, { 11719, 10, -4 }, { 35669, 10, -4 }, { -38498, 10, -4 }, { -59099, 10, -4 }, { -35664, 10, -4 }, { -57672, 10, -4 }, { -62028, 10, -4 }, { -47855, 10, -4 }, { -2245, 10, -3 }, { -28737, 10, -4 }, { -12584, 10, -4 }, { -15701, 10, -4 }, { 914, 10, -4 }, { -6993, 10, -3 }, { 3919, 10, -4 }, { 22782, 10, -4 }, { 40308, 10, -4 }, { 5504, 10, -3 }, { 62818, 10, -4 }, { 76233, 10, -4 }, { 75697, 10, -4 }, { -5308, 10, -3 }, { -68426, 10, -4 }, { -68216, 10, -4 }, { -52717, 10, -4 }, { -67721, 10, -4 }, { -49303, 10, -4 }, { -2026, 10, -3 }, { -31059, 10, -4 }, { -8061, 10, -4 }, { -71948, 10, -4 }, { -64358, 10, -4 }, { -79526, 10, -4 }, { -2626, 10, -4 }, { 42731, 10, -4 }, { 59312, 10, -4 }, { 85175, 10, -4 }, { 83185, 10, -4 } }, y { { -26884, 10, -4 }, { -1928, 10, -4 }, { 15911, 10, -4 }, { 2576, 10, -4 }, { -4152, 10, -4 }, { -6238, 10, -4 }, { 896, 10, -4 }, { 15131, 10, -4 }, { -1267, 10, -3 }, { -9424, 10, -4 }, { 19239, 10, -4 }, { -19056, 10, -4 }, { -17143, 10, -4 }, { 10249, 10, -4 }, { -7901, 10, -4 }, { 5581, 10, -4 }, { -12393, 10, -4 }, { 32216, 10, -4 }, { -25085, 10, -4 }, { -10739, 10, -4 }, { 647, 10, -3 }, { 8449, 10, -4 }, { 19277, 10, -4 }, { 15297, 10, -4 }, { 2321, 10, -4 }, { 22702, 10, -4 }, { 13996, 10, -4 }, { -10181, 10, -4 }, { 20474, 10, -4 }, { 11334, 10, -4 }, { -29567, 10, -4 }, { -27672, 10, -4 }, { 20766, 10, -4 }, { 12789, 10, -4 }, { 34959, 10, -4 }, { 40405, 10, -4 }, { 31202, 10, -4 }, { -33246, 10, -4 }, { -13068, 10, -4 }, { 28859, 10, -4 }, { 21151, 10, -4 }, { -4887, 10, -4 } }, z { { 8816, 10, -4 }, { 2159, 10, -4 }, { -5525, 10, -4 }, { -5259, 10, -4 }, { 654, 10, -4 }, { 2194, 10, -4 }, { -2764, 10, -4 }, { -4621, 10, -4 }, { -4487, 10, -4 }, { -8494, 10, -4 }, { 9814, 10, -4 }, { -8106, 10, -4 }, { -2507, 10, -4 }, { 851, 10, -4 }, { 1114, 10, -4 }, { 2758, 10, -4 }, { 3132, 10, -4 }, { 10403, 10, -4 }, { 7616, 10, -4 }, { 3305, 10, -4 }, { -203, 10, -3 }, { -1911, 10, -4 }, { -5298, 10, -4 }, { -3175, 10, -4 }, { 1362, 10, -4 }, { -9774, 10, -4 }, { -10271, 10, -4 }, { -10789, 10, -4 }, { 15457, 10, -4 }, { 14856, 10, -4 }, { -10195, 10, -4 }, { -4034, 10, -4 }, { 2139, 10, -4 }, { 5612, 10, -4 }, { 20805, 10, -4 }, { 5744, 10, -4 }, { 5234, 10, -4 }, { 10348, 10, -4 }, { 4835, 10, -4 }, { -8862, 10, -4 }, { -4752, 10, -4 }, { 4302, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032E066D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 358912, 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 { 45763, 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 17894633626392128921", "10411042 1 17835518603001186863", "10595046 47 18410568483451897455", "10730089 173 18341893017129319406", "10906281 52 18187655708060552954", "11315181 36 18261391195876753583", "12236239 1 18411415111742248982", "12760667 363 10592045765005182447", "12788726 201 17488464071067913985", "13631057 29 18265611160381208459", "13685833 64 10879996878257217622", "13690498 29 17702372035459561095", "14394314 77 18409451371196316181", "14556957 393 15625398955541024424", "14790565 3 18054232021468151833", "15183329 4 18333723637324474028", "1577012 14 18408882932474150370", "15778101 99 18412827980252613363", "15840311 113 18191312572830387861", "18681886 176 18269264824191482762", "19427546 20 18343016714725520943", "19611394 137 17532948305487827307", "20526848 3 18410295791598651273", "20554085 129 18129647704548223066", "21033648 144 18040426681849414391", "21298829 104 18408888429774378652", "21585482 111 18189617133863265677", "21774942 28 18059298665058175984", "23559900 14 18197772409095139840", "2838139 119 18339921618877477604", "335352 9 18261110803933473542", "397830 11 13335030459769727572", "4073 2 18113903783726589226", "4325135 7 18410288147042213447", "445580 204 18343023276396565968", "5104073 3 17967816020656772563", "5385378 56 18114179697268861906", "543368 44 18409446977976535093", "5758199 1 18333450945582049658", "59682541 52 17560813078742221078", "59755656 215 18409730669177891902", "59755656 520 17894903088103271538", "6328613 192 18342175519294427281", "636775 72 18341610451442737424", "9980921 7 18186798055639173453" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49166, 10, -2 }, { 2163, 10, -2 }, { 288, 10, -2 }, { 89, 10, -2 }, { 1744, 10, -2 }, { 23, 10, -2 }, { 7, 10, -2 }, { 1721, 10, -2 }, { -126, 10, -2 }, { -266, 10, -2 }, { 7, 10, -1 }, { -77, 10, -2 }, { 1, 10, -2 }, { -281, 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 { 1069665, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2727, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 41, 34, 32, 19, 55, 26, 52, 49, 14, 36, 54, 35, 20, 50, 43, 29, 30, 51, 27, 53, 8, 22, 39, 16, 47, 21, 44, 17, 31, 15, 10, 45, 18, 40, 24, 46, 48, 25, 42, 3, 37, 28, 12, 23, 9, 38, 6, 11, 33, 13, 7, 2, 4, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.08", "10 -0.3", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.05", "16 -0.15", "17 0.17", "19 -0.11", "2 -0.28", "20 0.44", "21 0.71", "22 0.05", "23 -0.15", "24 -0.15", "25 -0.01", "28 0.15", "3 -0.57", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "38 0.15", "39 0.37", "4 0.05", "40 0.15", "41 0.15", "42 0.15", "5 -0.57", "6 -0.49", "7 -0.15", "8 0.26" } }, { 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 { 6, 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 { "9", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 donor", "5 1 5 17 19 20 rings", "5 2 22 23 24 25 rings", "5 4 7 9 10 12 rings", "6 7 9 13 14 15 16 rings" } } }, count { heavy-atom 25, 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 3 } } }