PC-Compounds ::= { { id { id cid 24822371 }, 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 }, element { f, o, o, o, 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, h, h, h, h }, isotope { { aid 1, value 18 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 23, 23, 23, 24, 25, 25, 26, 26, 26 }, aid2 { 25, 7, 8, 9, 14, 10, 23, 13, 26, 46, 14, 24, 9, 27, 28, 10, 29, 30, 31, 32, 33, 34, 15, 16, 17, 18, 21, 24, 19, 20, 22, 18, 35, 19, 36, 20, 37, 38, 39, 40, 22, 41, 42, 25, 43, 44, 45, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 11, lbottom 35, right 18, rtop 38, rbottom 12, 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, 51 }, conformers { { x { { 110974, 10, -4 }, { 50671, 10, -4 }, { 24482, 10, -4 }, { 85121, 10, -4 }, { -94684, 10, -4 }, { 3751, 10, -4 }, { 44234, 10, -4 }, { 64746, 10, -4 }, { 29287, 10, -4 }, { 71051, 10, -4 }, { -53417, 10, -4 }, { -15585, 10, -4 }, { -80827, 10, -4 }, { 11102, 10, -4 }, { -39127, 10, -4 }, { -62281, 10, -4 }, { -58258, 10, -4 }, { -30034, 10, -4 }, { -75986, 10, -4 }, { -71962, 10, -4 }, { -7692, 10, -4 }, { 5915, 10, -4 }, { 91572, 10, -4 }, { -9436, 10, -4 }, { 106459, 10, -4 }, { -100079, 10, -4 }, { 48044, 10, -4 }, { 46319, 10, -4 }, { 67132, 10, -4 }, { 68841, 10, -4 }, { 24315, 10, -4 }, { 27379, 10, -4 }, { 68783, 10, -4 }, { 66868, 10, -4 }, { -35996, 10, -4 }, { -587, 10, -2 }, { -51738, 10, -4 }, { -33111, 10, -4 }, { -82787, 10, -4 }, { -75426, 10, -4 }, { -11981, 10, -4 }, { 12208, 10, -4 }, { 89601, 10, -4 }, { 87757, 10, -4 }, { -14771, 10, -4 }, { -100684, 10, -4 }, { 108731, 10, -4 }, { 111872, 10, -4 }, { -110904, 10, -4 }, { -98411, 10, -4 }, { -95808, 10, -4 } }, y { { 6716, 10, -4 }, { -6602, 10, -4 }, { -8286, 10, -4 }, { 4858, 10, -4 }, { 5414, 10, -4 }, { -11348, 10, -4 }, { -19173, 10, -4 }, { -7704, 10, -4 }, { -17363, 10, -4 }, { 592, 10, -3 }, { -2163, 10, -4 }, { 273, 10, -4 }, { 287, 10, -3 }, { -5345, 10, -4 }, { -4789, 10, -4 }, { -12529, 10, -4 }, { 10722, 10, -4 }, { 304, 10, -3 }, { -10014, 10, -4 }, { 13238, 10, -4 }, { 6254, 10, -4 }, { 3444, 10, -4 }, { 17373, 10, -4 }, { -8373, 10, -4 }, { 1552, 10, -3 }, { 18046, 10, -4 }, { -26335, 10, -4 }, { -22886, 10, -4 }, { -11374, 10, -4 }, { -14877, 10, -4 }, { -27079, 10, -4 }, { -13243, 10, -4 }, { 9522, 10, -4 }, { 13135, 10, -4 }, { -14009, 10, -4 }, { -2264, 10, -3 }, { 19149, 10, -4 }, { 12007, 10, -4 }, { -1818, 10, -3 }, { 23367, 10, -4 }, { 13111, 10, -4 }, { 8021, 10, -4 }, { 20924, 10, -4 }, { 24676, 10, -4 }, { -1333, 10, -3 }, { -2725, 10, -4 }, { 11272, 10, -4 }, { 24931, 10, -4 }, { 17159, 10, -4 }, { 25712, 10, -4 }, { 2142, 10, -3 } }, z { { -10523, 10, -4 }, { -2418, 10, -4 }, { 7311, 10, -4 }, { -1175, 10, -4 }, { -3704, 10, -4 }, { -265, 10, -3 }, { -719, 10, -4 }, { -821, 10, -4 }, { -2533, 10, -4 }, { -2974, 10, -4 }, { -1731, 10, -4 }, { 6045, 10, -4 }, { -3036, 10, -4 }, { 6978, 10, -4 }, { -1066, 10, -4 }, { -465, 10, -3 }, { 533, 10, -4 }, { 5207, 10, -4 }, { -5301, 10, -4 }, { -121, 10, -4 }, { 15806, 10, -4 }, { 16351, 10, -4 }, { -3079, 10, -4 }, { -2866, 10, -4 }, { -1174, 10, -4 }, { -7687, 10, -4 }, { -8082, 10, -4 }, { 9382, 10, -4 }, { 9234, 10, -4 }, { -8038, 10, -4 }, { -1486, 10, -4 }, { -12521, 10, -4 }, { -13082, 10, -4 }, { 4149, 10, -4 }, { -5893, 10, -4 }, { -6435, 10, -4 }, { 2632, 10, -4 }, { 10516, 10, -4 }, { -7586, 10, -4 }, { 1722, 10, -4 }, { 23069, 10, -4 }, { 23904, 10, -4 }, { -13255, 10, -4 }, { 4138, 10, -4 }, { -10907, 10, -4 }, { -4599, 10, -4 }, { 8645, 10, -4 }, { -2445, 10, -4 }, { -906, 10, -3 }, { -56, 10, -4 }, { -1719, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "017AC26300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 799291, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "10076449 9 15554450699857639946", "10429389 143 18113900485855784904", "10533779 47 13695862594095614120", "10883706 142 16153709825551904587", "11315181 36 18272090479735063811", "11456790 92 14056722340037136078", "11463208 3 11095876086688521381", "11638347 137 10087634910268984373", "12498461 61 8286195037825740441", "12539745 222 10591773073168793587", "12592606 108 10015864280297245276", "14202775 3 10303807709679676205", "14251764 46 18186801387340888306", "14251920 17 18335138709301040309", "14344974 52 18260267482097572051", "150020 25 17917712439904710106", "15247644 1 13110963132328997748", "155225 1 18334013909227715260", "1754911 235 18202282520151095084", "20812841 46 17530678794141389250", "21049683 271 18059855086418630560", "21095086 128 12031788063166654094", "21150785 3 18413670205610987179", "21267235 1 17418371390492717899", "21403212 168 12829483753840527160", "232437 2 10087641503186344916", "23559900 14 17988064679055650009", "23569917 315 12175321649027864605", "246663 6 13398634952974266594", "335352 9 17704346668211471319", "395649 100 18188208814086731659", "4017518 198 14620794916363636933", "4325135 7 18131070437675208598", "636775 8 17060338565585356119", "67123 10 18411699893933279438" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 50022, 10, -2 }, { 3945, 10, -2 }, { 167, 10, -2 }, { 97, 10, -2 }, { 4934, 10, -2 }, { 1, 10, -2 }, { 3, 10, -1 }, { 2216, 10, -2 }, { -1443, 10, -2 }, { 99, 10, -2 }, { -25, 10, -2 }, { 7, 10, -2 }, { 14, 10, -2 }, { -34, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1027227, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2877, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 16, 19, 13, 4, 6, 12, 7, 17, 11, 15, 8, 20, 14, 3, 9, 18, 21, 1, 10, 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 { "36", "1 -0.34", "10 0.28", "11 0.03", "12 0.03", "13 0.1", "14 0.39", "15 -0.18", "16 -0.15", "17 -0.15", "18 -0.18", "19 -0.15", "2 -0.56", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.28", "24 0.16", "25 0.34", "26 0.37", "3 -0.36", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.56", "40 0.15", "41 0.15", "42 0.15", "45 0.15", "46 0.4", "5 -0.87", "6 -0.62", "7 0.28", "8 0.28", "9 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 12, 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 { "6", "1 2 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "6 11 13 16 17 19 20 rings", "6 6 12 14 21 22 24 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 1, covalent-unit 1, tautomers 1 } } }