PC-Compounds ::= { { id { id cid 69890869 }, 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 }, element { i, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 15, 15, 16, 16, 17, 17, 19, 19, 20, 21, 21, 22, 23, 25, 25, 25, 26, 26, 26 }, aid2 { 22, 23, 25, 24, 26, 9, 10, 14, 13, 20, 14, 16, 14, 18, 18, 37, 38, 11, 27, 28, 12, 29, 30, 13, 31, 32, 13, 15, 19, 33, 17, 21, 18, 22, 20, 34, 35, 23, 36, 24, 24, 39, 40, 41, 42, 43, 44 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { -42725, 10, -4 }, { -47518, 10, -4 }, { -56312, 10, -4 }, { 19888, 10, -4 }, { 59279, 10, -4 }, { -2246, 10, -4 }, { 3264, 10, -4 }, { -12511, 10, -4 }, { 24154, 10, -4 }, { 29977, 10, -4 }, { 35768, 10, -4 }, { 43924, 10, -4 }, { 46824, 10, -4 }, { 6337, 10, -4 }, { 54546, 10, -4 }, { -15327, 10, -4 }, { -19786, 10, -4 }, { -9911, 10, -4 }, { 67412, 10, -4 }, { 69228, 10, -4 }, { -2492, 10, -3 }, { -33489, 10, -4 }, { -38566, 10, -4 }, { -42858, 10, -4 }, { -52543, 10, -4 }, { -61888, 10, -4 }, { 16241, 10, -4 }, { 27169, 10, -4 }, { 29887, 10, -4 }, { 27626, 10, -4 }, { 32328, 10, -4 }, { 39596, 10, -4 }, { 52818, 10, -4 }, { 75746, 10, -4 }, { 79067, 10, -4 }, { -21739, 10, -4 }, { -20315, 10, -4 }, { -4474, 10, -4 }, { -444, 10, -2 }, { -57775, 10, -4 }, { -5963, 10, -3 }, { -70805, 10, -4 }, { -64886, 10, -4 }, { -54892, 10, -4 } }, y { { -30339, 10, -4 }, { 22944, 10, -4 }, { -2729, 10, -4 }, { 1588, 10, -4 }, { 13503, 10, -4 }, { 8699, 10, -4 }, { -14705, 10, -4 }, { -3117, 10, -3 }, { 15108, 10, -4 }, { -9026, 10, -4 }, { 19255, 10, -4 }, { -4294, 10, -4 }, { 9067, 10, -4 }, { -1644, 10, -4 }, { -1338, 10, -3 }, { 5656, 10, -4 }, { -7654, 10, -4 }, { -17399, 10, -4 }, { -9056, 10, -4 }, { 4362, 10, -4 }, { 15689, 10, -4 }, { -10719, 10, -4 }, { 12724, 10, -4 }, { -493, 10, -4 }, { 28482, 10, -4 }, { -447, 10, -3 }, { 22607, 10, -4 }, { 15169, 10, -4 }, { -12941, 10, -4 }, { -17215, 10, -4 }, { 20264, 10, -4 }, { 29003, 10, -4 }, { -23873, 10, -4 }, { -15985, 10, -4 }, { 8252, 10, -4 }, { 26097, 10, -4 }, { -34806, 10, -4 }, { -37251, 10, -4 }, { 32812, 10, -4 }, { 20854, 10, -4 }, { 36415, 10, -4 }, { -10741, 10, -4 }, { 5279, 10, -4 }, { -9193, 10, -4 } }, z { { -784, 10, -4 }, { 2393, 10, -4 }, { 1538, 10, -4 }, { -2891, 10, -4 }, { 5113, 10, -4 }, { -1148, 10, -4 }, { -2752, 10, -4 }, { -2684, 10, -4 }, { -6593, 10, -4 }, { -4083, 10, -4 }, { 2391, 10, -4 }, { -767, 10, -4 }, { 2099, 10, -4 }, { -2234, 10, -4 }, { -682, 10, -4 }, { -512, 10, -4 }, { -96, 10, -3 }, { -2092, 10, -4 }, { 2295, 10, -4 }, { 5107, 10, -4 }, { 618, 10, -4 }, { -288, 10, -4 }, { 1292, 10, -4 }, { 838, 10, -4 }, { -9748, 10, -4 }, { 14535, 10, -4 }, { -5516, 10, -4 }, { -17147, 10, -4 }, { -1433, 10, -3 }, { 2834, 10, -4 }, { 12757, 10, -4 }, { -837, 10, -4 }, { -2929, 10, -4 }, { 2415, 10, -4 }, { 7515, 10, -4 }, { 995, 10, -4 }, { 2626, 10, -4 }, { -3712, 10, -4 }, { -15644, 10, -4 }, { -15601, 10, -4 }, { -7219, 10, -4 }, { 13665, 10, -4 }, { 18502, 10, -4 }, { 21513, 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 "042A733500000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1289074, 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 { 50811, 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 18335425689761075968", "100830 39 18409728434966794101", "10319926 262 18341600556106236106", "10411042 1 18050566550349214391", "10595046 47 18264489653877022596", "11578080 2 16589693562393023959", "12107183 9 18119802517822948786", "12166972 35 18335706074064708020", "12236239 1 18040716952886907200", "12403259 415 18343858931024688953", "13402501 40 18342174453768108168", "13533116 47 17417816098271196014", "13668630 136 15140682483723619698", "14251764 18 18343023327946534315", "14341114 176 18412266142843531712", "14420673 8 18337111164484485274", "14933364 13 18411702080330063464", "15021287 119 17531250581945444229", "15042514 8 18192717958901704163", "15131766 46 15939246925473860998", "15183329 4 18410289212141211986", "15196674 1 18411699907065919254", "15927050 60 18410854352059605635", "17844677 252 18338523044323943272", "1813 80 17022902346564455108", "19141452 34 18410291454240838710", "20281389 69 18411418419062239336", "21033648 29 18341599421823926336", "21065198 57 18340204215125495368", "21130935 74 18272933856140073450", "21133410 127 17900527179820888565", "21236236 1 18342737455414163463", "21267235 1 18335991921032522842", "21279426 13 18341334371054797846", "21315764 268 18338513144240339821", "21421861 104 17823685392621588026", "21792934 111 18409451397646102129", "21859007 373 18043239159251793612", "23402539 116 18343014506072964349", "23559900 14 18271237322050040984", "3004659 81 18408325472106046788", "32027 91 17771359577715005966", "335352 9 18411138047585863615", "350125 39 18411983602340261812", "3545911 37 18342740724026271616", "4073 2 18187087299752383482", "4214541 1 18411699898286132524", "5104073 3 18263089816713692003", "559249 180 18335699416780366602", "5969126 39 18200303463936258631", "59755656 215 18339361855805718286", "6328613 192 18335426785832785524", "67856867 119 18264771141712657764", "7226269 152 18060137613493276505", "9981440 41 18334864892235532451", "9995097 60 18342739607160863934", "9996256 80 18412825815040775275" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51036, 10, -2 }, { 1734, 10, -2 }, { 291, 10, -2 }, { 8, 10, -1 }, { 1548, 10, -2 }, { 53, 10, -2 }, { -8, 10, -2 }, { -176, 10, -2 }, { -332, 10, -2 }, { -416, 10, -2 }, { 46, 10, -2 }, { -55, 10, -2 }, { -7, 10, -2 }, { 63, 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 { 1100882, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2887, 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 { 3, 9, 16, 5, 14, 20, 17, 4, 13, 21, 8, 15, 19, 7, 10, 2, 6, 11, 1, 18, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.08", "10 0.51", "11 0.14", "12 -0.14", "13 0.17", "14 0.72", "15 -0.15", "16 0.31", "18 0.41", "19 -0.15", "2 -0.36", "20 0.16", "21 -0.15", "22 0.08", "23 0.08", "24 0.08", "25 0.28", "26 0.28", "3 -0.36", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.4", "38 0.4", "4 -0.84", "5 -0.62", "6 -0.62", "7 -0.62", "8 -0.9", "9 0.37" } }, { 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 { 38, 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 { "10", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 8 donor", "4 4 6 7 14 cation", "6 16 17 21 22 23 24 rings", "6 4 9 10 11 12 13 rings", "6 5 12 13 15 19 20 rings", "6 6 7 14 16 17 18 rings" } } }, count { heavy-atom 26, 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 } } }