PC-Compounds ::= { { id { id cid 24881940 }, 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 }, element { br, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 19, 20, 20, 21, 22, 22, 24, 24, 26, 26, 27, 28 }, aid2 { 27, 23, 25, 7, 8, 12, 18, 21, 45, 23, 25, 49, 9, 29, 30, 10, 31, 32, 11, 33, 34, 11, 35, 36, 37, 38, 13, 39, 40, 14, 15, 16, 41, 17, 42, 18, 43, 18, 44, 20, 21, 23, 22, 24, 46, 25, 26, 27, 47, 28, 48, 28, 50 }, order { single, double, 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, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 19, ltop 20, lbottom 23, right 21, rtop 46, rbottom 5, parity opposite, 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 }, conformers { { x { { -40038, 10, -4 }, { -23321, 10, -4 }, { -66795, 10, -4 }, { 57235, 10, -4 }, { -4505, 10, -4 }, { -4491, 10, -3 }, { 69875, 10, -4 }, { 59288, 10, -4 }, { 76165, 10, -4 }, { 65233, 10, -4 }, { 78215, 10, -4 }, { 51115, 10, -4 }, { 36537, 10, -4 }, { 31513, 10, -4 }, { 27922, 10, -4 }, { 17877, 10, -4 }, { 14285, 10, -4 }, { 9263, 10, -4 }, { -27445, 10, -4 }, { -37657, 10, -4 }, { -14346, 10, -4 }, { -51074, 10, -4 }, { -31362, 10, -4 }, { -3461, 10, -3 }, { -55072, 10, -4 }, { -61058, 10, -4 }, { -44557, 10, -4 }, { -57771, 10, -4 }, { 68059, 10, -4 }, { 76969, 10, -4 }, { 65896, 10, -4 }, { 49764, 10, -4 }, { 69701, 10, -4 }, { 85778, 10, -4 }, { 67091, 10, -4 }, { 57998, 10, -4 }, { 85981, 10, -4 }, { 81743, 10, -4 }, { 56473, 10, -4 }, { 51938, 10, -4 }, { 38104, 10, -4 }, { 31684, 10, -4 }, { 14098, 10, -4 }, { 8128, 10, -4 }, { -7155, 10, -4 }, { -10883, 10, -4 }, { -24417, 10, -4 }, { -71457, 10, -4 }, { -47782, 10, -4 }, { -65628, 10, -4 } }, y { { 46395, 10, -4 }, { -2927, 10, -3 }, { -15328, 10, -4 }, { 3533, 10, -4 }, { -12988, 10, -4 }, { -21886, 10, -4 }, { 8834, 10, -4 }, { -3146, 10, -4 }, { 18847, 10, -4 }, { 6473, 10, -4 }, { 1267, 10, -3 }, { -5658, 10, -4 }, { -7578, 10, -4 }, { -20344, 10, -4 }, { 3391, 10, -4 }, { -22142, 10, -4 }, { 1595, 10, -4 }, { -11172, 10, -4 }, { -5754, 10, -4 }, { 4946, 10, -4 }, { -3738, 10, -4 }, { 1618, 10, -4 }, { -19977, 10, -4 }, { 18484, 10, -4 }, { -12411, 10, -4 }, { 11488, 10, -4 }, { 28305, 10, -4 }, { 24811, 10, -4 }, { 14028, 10, -4 }, { 701, 10, -4 }, { -11848, 10, -4 }, { -6792, 10, -4 }, { 27673, 10, -4 }, { 22307, 10, -4 }, { 1153, 10, -4 }, { 14427, 10, -4 }, { 4945, 10, -4 }, { 20279, 10, -4 }, { -15245, 10, -4 }, { -1595, 10, -4 }, { -28982, 10, -4 }, { 1339, 10, -3 }, { -32145, 10, -4 }, { 1051, 10, -3 }, { -2261, 10, -3 }, { 6296, 10, -4 }, { 21678, 10, -4 }, { 8973, 10, -4 }, { -31482, 10, -4 }, { 32316, 10, -4 } }, z { { -5137, 10, -4 }, { 2607, 10, -4 }, { 735, 10, -3 }, { -2299, 10, -4 }, { -2436, 10, -4 }, { 489, 10, -3 }, { -7604, 10, -4 }, { 10631, 10, -4 }, { 2097, 10, -4 }, { 20928, 10, -4 }, { 15882, 10, -4 }, { -1189, 10, -3 }, { -9411, 10, -4 }, { -6889, 10, -4 }, { -9615, 10, -4 }, { -4571, 10, -4 }, { -7299, 10, -4 }, { -4776, 10, -4 }, { 58, 10, -4 }, { 15, 10, -3 }, { -2203, 10, -4 }, { 2639, 10, -4 }, { 2578, 10, -4 }, { -2156, 10, -4 }, { 5155, 10, -4 }, { 2808, 10, -4 }, { -1982, 10, -4 }, { 498, 10, -4 }, { -17092, 10, -4 }, { -9634, 10, -4 }, { 9539, 10, -4 }, { 14654, 10, -4 }, { 2971, 10, -4 }, { -1869, 10, -4 }, { 30326, 10, -4 }, { 2313, 10, -3 }, { 15315, 10, -4 }, { 2293, 10, -3 }, { -12155, 10, -4 }, { -22072, 10, -4 }, { -6685, 10, -4 }, { -11623, 10, -4 }, { -2614, 10, -4 }, { -761, 10, -3 }, { -715, 10, -4 }, { -4089, 10, -4 }, { -4139, 10, -4 }, { 4727, 10, -4 }, { 6627, 10, -4 }, { 667, 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 "017BAB1400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 776658, 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 { 55842, 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 18409167744661653010", "10087517 78 18334858320597640861", "10290309 65 18272655593281935791", "10369192 42 17275112725984932863", "10411042 1 17977111477243477251", "10554248 39 15841557336761073276", "10835480 77 18271806787395003476", "10939801 23 18262238954124397084", "11497681 19 16557042684327642455", "11761917 142 18338796693813205864", "12107183 9 17539126156365979811", "12838862 33 18260822654403927469", "13073987 5 18334016055730447627", "13111901 137 17704061881393515824", "13383668 251 17487602238408165827", "13403585 85 18411421717617877247", "13560911 43 18262523701100945633", "13685833 64 12324237270314795446", "13911987 19 16845289406844988991", "14028597 1 17313096432692017544", "14251764 18 17749390399383659686", "14395042 24 18115041757930998241", "14461889 52 18410577301383720778", "14598715 104 18201709653018344040", "15183329 4 16588027913871979754", "15326921 28 17752753646434775069", "15328684 2 17822280267810794280", "15419008 145 18187917358180797432", "16079462 125 18060416911311671846", "16989713 51 17344904346047843246", "17686467 74 17986667272227402307", "18608769 82 18412829114250710147", "19377110 9 17676203563638023218", "21033648 29 18411423877796698391", "21130935 74 18334859381323434834", "21315759 40 16443349818449685467", "21859007 373 18341612569119187292", "23522609 53 17314253145179538876", "23559900 14 18413388744120623497", "23569914 2 17694736876018421704", "23569917 315 9078241451353444137", "249057 25 17385733520696515301", "3663271 9 18040429997700660986", "4073 2 18187093866425355186", "44249763 50 17774707754029975398", "5104073 3 18188492371747599498", "5109719 28 18341623658851586320", "5364581 5 18196649816297381944", "636775 72 18413670214423234440", "6371009 1 18260547844329925341" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55549, 10, -2 }, { 2278, 10, -2 }, { 367, 10, -2 }, { 116, 10, -2 }, { 2596, 10, -2 }, { 301, 10, -2 }, { 34, 10, -2 }, { 1174, 10, -2 }, { 687, 10, -2 }, { -661, 10, -2 }, { -29, 10, -2 }, { 24, 10, -1 }, { 16, 10, -2 }, { 239, 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 { 119008, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3121, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 19, 35, 38, 44, 8, 30, 41, 10, 25, 9, 28, 22, 18, 31, 14, 24, 11, 43, 39, 29, 2, 26, 33, 32, 5, 46, 27, 17, 12, 34, 42, 13, 16, 6, 23, 7, 20, 36, 40, 37, 3, 4, 15, 21, 45 } } } } }, 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 -0.11", "12 0.41", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.1", "19 -0.01", "2 -0.57", "20 0.03", "21 -0.05", "22 0.09", "23 0.62", "24 -0.15", "25 0.54", "26 -0.15", "27 0.11", "28 -0.15", "3 -0.57", "4 -0.81", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.4", "46 0.15", "47 0.15", "48 0.15", "49 0.37", "5 -0.6", "50 0.15", "6 -0.49", "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 { 54, 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 { "11", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 5 donor", "1 6 donor", "6 13 14 15 16 17 18 rings", "6 20 22 24 26 27 28 rings", "6 4 7 8 9 10 11 rings", "6 6 19 20 22 23 25 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }