PC-Compounds ::= { { id { id cid 52473122 }, 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 }, element { n, n, 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 }, charge { { aid 1, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25 }, aid2 { 6, 7, 10, 26, 11, 14, 38, 14, 24, 15, 25, 8, 9, 11, 27, 8, 28, 29, 9, 30, 31, 32, 33, 34, 35, 12, 36, 37, 13, 16, 17, 15, 39, 15, 19, 40, 20, 41, 19, 20, 21, 42, 43, 22, 23, 44, 45, 46, 47, 48, 49, 50, 25, 51, 52 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, 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 }, conformers { { x { { 9824, 10, -4 }, { -42957, 10, -4 }, { -66008, 10, -4 }, { -56867, 10, -4 }, { -18503, 10, -4 }, { 556, 10, -3 }, { -423, 10, -4 }, { -7637, 10, -4 }, { -13669, 10, -4 }, { 23435, 10, -4 }, { -31712, 10, -4 }, { 34598, 10, -4 }, { -35005, 10, -4 }, { -53405, 10, -4 }, { -48721, 10, -4 }, { 3821, 10, -3 }, { 4136, 10, -3 }, { 55345, 10, -4 }, { 48583, 10, -4 }, { 51735, 10, -4 }, { 66415, 10, -4 }, { 63376, 10, -4 }, { 79939, 10, -4 }, { -73926, 10, -4 }, { -69546, 10, -4 }, { 10495, 10, -4 }, { -20135, 10, -4 }, { 469, 10, -3 }, { 13307, 10, -4 }, { 3313, 10, -4 }, { -1308, 10, -4 }, { -6086, 10, -4 }, { -10892, 10, -4 }, { -21188, 10, -4 }, { -12521, 10, -4 }, { 23583, 10, -4 }, { 24644, 10, -4 }, { -43466, 10, -4 }, { -28261, 10, -4 }, { 33011, 10, -4 }, { 38637, 10, -4 }, { 51264, 10, -4 }, { 5686, 10, -3 }, { 67682, 10, -4 }, { 71253, 10, -4 }, { 5388, 10, -3 }, { 62704, 10, -4 }, { 82363, 10, -4 }, { 87984, 10, -4 }, { 7992, 10, -3 }, { -84237, 10, -4 }, { -76323, 10, -4 } }, y { { -15038, 10, -4 }, { -742, 10, -3 }, { -33, 10, -4 }, { 19248, 10, -4 }, { -10816, 10, -4 }, { -8918, 10, -4 }, { -24722, 10, -4 }, { -1548, 10, -4 }, { -17478, 10, -4 }, { -21361, 10, -4 }, { -3589, 10, -4 }, { -11337, 10, -4 }, { 711, 10, -3 }, { 672, 10, -4 }, { 9834, 10, -4 }, { -51, 10, -2 }, { -8247, 10, -4 }, { 7309, 10, -4 }, { 4222, 10, -4 }, { 1075, 10, -4 }, { 17301, 10, -4 }, { 29592, 10, -4 }, { 11168, 10, -4 }, { 941, 10, -3 }, { 18667, 10, -4 }, { -7416, 10, -4 }, { -18826, 10, -4 }, { -16996, 10, -4 }, { -188, 10, -3 }, { -28525, 10, -4 }, { -32976, 10, -4 }, { 7021, 10, -4 }, { 2576, 10, -4 }, { -24623, 10, -4 }, { -9955, 10, -4 }, { -27655, 10, -4 }, { -28039, 10, -4 }, { -15019, 10, -4 }, { 12342, 10, -4 }, { -7426, 10, -4 }, { -13024, 10, -4 }, { 899, 10, -3 }, { 3333, 10, -4 }, { 21039, 10, -4 }, { 37125, 10, -4 }, { 34209, 10, -4 }, { 26982, 10, -4 }, { 2533, 10, -4 }, { 18516, 10, -4 }, { 7819, 10, -4 }, { 9358, 10, -4 }, { 26063, 10, -4 } }, z { { -2316, 10, -4 }, { 8226, 10, -4 }, { 9357, 10, -4 }, { -10037, 10, -4 }, { 3233, 10, -4 }, { 10812, 10, -4 }, { -7717, 10, -4 }, { 8919, 10, -4 }, { -975, 10, -3 }, { -1321, 10, -4 }, { 1334, 10, -4 }, { -1468, 10, -4 }, { -6732, 10, -4 }, { 4692, 10, -4 }, { -4633, 10, -4 }, { -13412, 10, -4 }, { 10334, 10, -4 }, { -175, 10, -3 }, { -13553, 10, -4 }, { 10194, 10, -4 }, { -1897, 10, -4 }, { 6877, 10, -4 }, { 2207, 10, -4 }, { 3855, 10, -4 }, { -5453, 10, -4 }, { -9203, 10, -4 }, { 10596, 10, -4 }, { 18165, 10, -4 }, { 13982, 10, -4 }, { -17282, 10, -4 }, { -566, 10, -4 }, { 223, 10, -3 }, { 18549, 10, -4 }, { -13322, 10, -4 }, { -17665, 10, -4 }, { 766, 10, -3 }, { -9943, 10, -4 }, { 14871, 10, -4 }, { -13371, 10, -4 }, { -22669, 10, -4 }, { 19708, 10, -4 }, { -22943, 10, -4 }, { 19504, 10, -4 }, { -1215, 10, -3 }, { 5789, 10, -4 }, { 3949, 10, -4 }, { 17493, 10, -4 }, { -4087, 10, -4 }, { 1079, 10, -4 }, { 12636, 10, -4 }, { 7224, 10, -4 }, { -9577, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0320AD2200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 525725, 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 { 50879, 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 18187366532391902163", "10554248 39 18200300018554848822", "10740516 88 11748030445448772640", "10939801 23 18041002894936373700", "11796584 16 11527939046029656389", "12166972 35 11239995672303979218", "125118 31 18262799562697688273", "12596602 18 17821446837679681731", "12633257 1 15647054923798038702", "12760667 363 8286203842428913359", "12838862 33 18272074012229590416", "12895836 83 18342736346885261711", "13150687 139 17418105317316411982", "13540713 4 16269934917589678610", "13668630 136 11024108745980455656", "13673619 4 10663820775891413210", "13685833 64 8718828687157942006", "13782708 43 9294988164965047217", "13862211 1 11097858497209174547", "13911987 19 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240 10375872986959915322", "20105231 36 14692567750433846039", "20157964 124 18342177735571495862", "20281389 69 18260547805395364872", "20505436 4 18335415799370103026", "20715895 44 18411982490371350828", "21095086 4 11603637098015733496", "21130935 74 17822574907025693611", "21150785 3 17632293488977839567", "21298829 104 18413393120107352689", "21304304 249 8214142962609362936", "21641784 216 17773888510314252577", "21987483 16 13624968399297518729", "23522609 53 16773254889798380771", "23559900 14 11095580292353719867", "23569914 2 17391586178258656293", "25122255 55 9799692631501355357", "25269216 80 16988269993737237583", "270888 7 18339640144322727396", "2748736 6 18412538799556298373", "2838139 119 18409439280683081884", "2916195 48 18186239507266931323", "312425 54 16443064993398185786", "3472631 163 18272090543605704822", "34797466 226 18131357379776002815", "3627633 1 17620470646298236278", "4340502 62 17167864144896971922", "445580 126 18411976962753443184", "465052 167 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"Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1061934, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2696, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 27, 20, 29, 23, 22, 19, 21, 12, 4, 26, 17, 10, 28, 25, 14, 15, 9, 18, 16, 13, 11, 3, 24, 5, 8, 7, 2, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.96", "10 0.65", "11 -0.33", "12 -0.14", "13 -0.15", "14 0.11", "15 0.26", "16 -0.15", "17 -0.15", "18 -0.14", "19 -0.15", "2 0.03", "20 -0.15", "21 0.14", "24 0.16", "25 0.16", "26 0.45", "3 -0.57", "38 0.27", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 0.18", "51 0.15", "52 0.15", "6 0.5", "7 0.5" } }, { 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 { 52, 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 cation", "1 1 donor", "1 2 donor", "1 4 acceptor", "3 2 3 14 cation", "3 21 22 23 hydrophobe", "5 2 11 13 14 15 rings", "6 1 5 6 7 8 9 rings", "6 12 16 17 18 19 20 rings", "6 3 4 14 15 24 25 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 } } }