PC-Compounds ::= { { id { id cid 20969430 }, 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 }, element { s, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 24, 24, 25, 25, 26, 27, 28, 28, 28 }, aid2 { 2, 3, 6, 13, 23, 27, 9, 10, 11, 12, 14, 18, 23, 44, 11, 29, 30, 12, 31, 32, 33, 34, 35, 36, 16, 17, 20, 21, 16, 18, 19, 37, 22, 38, 22, 23, 39, 40, 24, 41, 25, 42, 43, 26, 45, 26, 46, 27, 28, 47, 48, 49 }, order { double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, 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, 45, 46, 47, 48, 49 }, conformers { { x { { -23885, 10, -4 }, { -25993, 10, -4 }, { -27917, 10, -4 }, { -5699, 10, -3 }, { 7254, 10, -3 }, { -7446, 10, -4 }, { 17543, 10, -4 }, { -49518, 10, -4 }, { -4036, 10, -4 }, { -1464, 10, -4 }, { 1112, 10, -3 }, { 13731, 10, -4 }, { -31535, 10, -4 }, { 30292, 10, -4 }, { -41418, 10, -4 }, { -35469, 10, -4 }, { -33589, 10, -4 }, { -43396, 10, -4 }, { -46582, 10, -4 }, { 4105, 10, -3 }, { 32236, 10, -4 }, { -39611, 10, -4 }, { -51818, 10, -4 }, { 53753, 10, -4 }, { 44939, 10, -4 }, { 55697, 10, -4 }, { 68941, 10, -4 }, { 78824, 10, -4 }, { -7731, 10, -4 }, { -8463, 10, -4 }, { -3963, 10, -4 }, { -5256, 10, -4 }, { 14924, 10, -4 }, { 13424, 10, -4 }, { 17801, 10, -4 }, { 17708, 10, -4 }, { -33964, 10, -4 }, { -30497, 10, -4 }, { -38568, 10, -4 }, { -54824, 10, -4 }, { 39932, 10, -4 }, { 23951, 10, -4 }, { -41198, 10, -4 }, { -51942, 10, -4 }, { 61985, 10, -4 }, { 46249, 10, -4 }, { 85452, 10, -4 }, { 73589, 10, -4 }, { 84743, 10, -4 } }, y { { -26714, 10, -4 }, { -36409, 10, -4 }, { -29493, 10, -4 }, { 41272, 10, -4 }, { 23168, 10, -4 }, { -21897, 10, -4 }, { -8704, 10, -4 }, { 24172, 10, -4 }, { -10702, 10, -4 }, { -19722, 10, -4 }, { -9814, 10, -4 }, { -18901, 10, -4 }, { -11599, 10, -4 }, { -2957, 10, -4 }, { 9379, 10, -4 }, { -2337, 10, -4 }, { -903, 10, -3 }, { 11804, 10, -4 }, { 20946, 10, -4 }, { -10322, 10, -4 }, { 1014, 10, -3 }, { 2841, 10, -4 }, { 30384, 10, -4 }, { -4588, 10, -4 }, { 15872, 10, -4 }, { 8509, 10, -4 }, { 14489, 10, -4 }, { 10214, 10, -4 }, { -1199, 10, -4 }, { -12393, 10, -4 }, { -28001, 10, -4 }, { -10411, 10, -4 }, { -18778, 10, -4 }, { -124, 10, -3 }, { -1651, 10, -3 }, { -28656, 10, -4 }, { -4126, 10, -4 }, { -16221, 10, -4 }, { 2587, 10, -3 }, { 17958, 10, -4 }, { -206, 10, -2 }, { 16091, 10, -4 }, { 4853, 10, -4 }, { 28062, 10, -4 }, { -106, 10, -2 }, { 26114, 10, -4 }, { 18612, 10, -4 }, { 7544, 10, -4 }, { 1764, 10, -4 } }, z { { -3837, 10, -4 }, { 6696, 10, -4 }, { -17454, 10, -4 }, { -3373, 10, -4 }, { -7265, 10, -4 }, { -3787, 10, -4 }, { -1369, 10, -4 }, { 10929, 10, -4 }, { -13015, 10, -4 }, { 9687, 10, -4 }, { -14544, 10, -4 }, { 8471, 10, -4 }, { 1123, 10, -4 }, { -807, 10, -4 }, { -433, 10, -3 }, { -859, 10, -3 }, { 1481, 10, -3 }, { 9238, 10, -4 }, { -1228, 10, -3 }, { 4154, 10, -4 }, { -5195, 10, -4 }, { 19025, 10, -4 }, { -1396, 10, -4 }, { 4725, 10, -4 }, { -4623, 10, -4 }, { 336, 10, -4 }, { 936, 10, -4 }, { 11733, 10, -4 }, { -902, 10, -3 }, { -22881, 10, -4 }, { 16393, 10, -4 }, { 14035, 10, -4 }, { -19606, 10, -4 }, { -2097, 10, -3 }, { 18375, 10, -4 }, { 5397, 10, -4 }, { -1918, 10, -3 }, { 22352, 10, -4 }, { -17847, 10, -4 }, { -18806, 10, -4 }, { 7491, 10, -4 }, { -8949, 10, -4 }, { 29556, 10, -4 }, { 19964, 10, -4 }, { 8484, 10, -4 }, { -8019, 10, -4 }, { 14031, 10, -4 }, { 20954, 10, -4 }, { 8135, 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 "013FF7D600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 806712, 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 { 50855, 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 { "10391435 84 9222952522230506572", "105312 117 17346606300047946766", "10533779 1 18267294344678994889", "11135609 201 18199757960245190057", "11370993 144 18187082810794250870", "11963148 33 10447390704590593788", "12107183 9 18191013513751457802", "12422481 6 17240765034457080750", "12760667 363 8286196137737365937", "12895837 130 18409732876242481677", "12975358 362 18120397375158074729", "13073987 5 18261954141535889866", "13103583 49 12685388301181600669", "14202776 33 17985267619346362350", "14251764 30 8934704600657803869", "14251764 75 18197224637962545481", "14294032 229 18130788980295592279", "14950920 106 15936705851228679797", "14951699 99 18187937166131733844", "15021287 119 17095239263558093028", "15064981 113 16987999363104887212", "15183329 4 13039191394772296396", "15510800 12 11097851869800779057", "15803439 3 16486682585465426141", "16110190 28 18114185245981713964", "16120349 189 18336543812052111301", "16992828 155 18334849503072604501", "17780758 139 12829483736407391935", "19438510 23 18261958432081274073", "19958102 18 12967122813933822684", "20511986 3 18272080605146522530", "20775438 99 9506610012396248301", "20982279 24 14708309360015695800", "21033648 29 18263376814902267821", "21054139 6 10952056654502749756", "21130935 74 18262509412752359602", "21307412 95 9799115303142432105", "21401589 2 18340496573728656651", "21756936 100 18412822508137542607", "2303208 19 13840251599468735914", "23522609 53 17531824553650162692", "23559900 14 17845662439258997446", "23569914 2 17270837863315847616", "270888 7 18339359639813901501", "2748736 6 18339354171840622456", "2838139 119 18271520983423606860", "4015057 19 12823012088682674618", "4144715 1 18336274517550345954", "4169191 19 17751919366765463644", "44802255 64 17417251069532096182", "474113 269 11603408468464312921", "484985 159 9079118860982309237", "5104073 3 17749384854417799146", "5372103 7 17824805777796263061", "57724786 102 18124035624752281603", "6036956 94 18410865330122679881", "6086070 43 16845562133153023002", "6327066 14 18339357462297007837", "636775 72 18195242446442447544", "7226269 152 18272655653637954496", "7808743 9 18411979152838584771", "7970288 3 9222643606634616165", "999808 66 12251895993618557816" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54166, 10, -2 }, { 1818, 10, -2 }, { 384, 10, -2 }, { 14, 10, -1 }, { 2777, 10, -2 }, { 73, 10, -2 }, { 1, 10, -1 }, { 1834, 10, -2 }, { 265, 10, -2 }, { -637, 10, -2 }, { -44, 10, -2 }, { -113, 10, -2 }, { -27, 10, -2 }, { -38, 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 { 1163058, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3002, 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, 26, 50, 23, 42, 29, 28, 35, 13, 34, 43, 45, 39, 15, 51, 19, 5, 46, 48, 14, 41, 38, 37, 32, 6, 31, 9, 40, 27, 33, 30, 20, 16, 24, 49, 47, 17, 21, 36, 10, 18, 2, 11, 8, 3, 25, 44, 22, 4, 12, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 1.45", "10 0.36", "11 0.37", "12 0.37", "13 -0.01", "14 0.1", "15 -0.14", "16 -0.15", "17 -0.15", "18 0.12", "19 0.2", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.57", "24 -0.15", "25 -0.15", "26 0.09", "27 0.42", "28 0.06", "3 -0.65", "37 0.15", "38 0.15", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "45 0.15", "46 0.15", "5 -0.57", "6 -0.85", "7 -0.84", "8 -0.55", "9 0.36" } }, { 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 { 56, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 cation", "1 8 donor", "5 8 15 18 19 23 rings", "6 13 15 16 17 18 22 rings", "6 14 20 21 24 25 26 rings", "6 6 7 9 10 11 12 rings" } } }, count { heavy-atom 28, 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 6 } } }