PC-Compounds ::= { { id { id cid 60192328 }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, element { f, o, o, o, o, 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, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 22, 22, 23, 23, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 35, 36, 37, 37, 38, 38 }, aid2 { 39, 20, 56, 19, 21, 26, 35, 11, 12, 19, 13, 16, 21, 15, 18, 47, 21, 28, 55, 11, 12, 13, 14, 40, 41, 42, 43, 44, 45, 15, 17, 16, 20, 46, 18, 22, 24, 23, 48, 49, 25, 50, 27, 51, 52, 26, 53, 26, 54, 29, 30, 31, 32, 33, 57, 34, 58, 37, 59, 38, 60, 36, 61, 36, 62, 63, 64, 65, 66, 39, 67, 39, 68 }, order { single, single, 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, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 16, above 7, top 15, bottom 20, below 46, parity clockwise, type tetrahedral } }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 75789, 10, -4 }, { 35731, 10, -4 }, { -29857, 10, -4 }, { 28333, 10, -4 }, { -27544, 10, -4 }, { -18939, 10, -4 }, { 21461, 10, -4 }, { 10155, 10, -4 }, { 42752, 10, -4 }, { -282, 10, -3 }, { -16693, 10, -4 }, { -5385, 10, -4 }, { 8541, 10, -4 }, { -1161, 10, -4 }, { 11242, 10, -4 }, { 23901, 10, -4 }, { -10159, 10, -4 }, { -2758, 10, -4 }, { -29861, 10, -4 }, { 28958, 10, -4 }, { 30768, 10, -4 }, { -23713, 10, -4 }, { -42283, 10, -4 }, { -8314, 10, -4 }, { -2938, 10, -3 }, { -21785, 10, -4 }, { -53593, 10, -4 }, { 51195, 10, -4 }, { -62146, 10, -4 }, { -55572, 10, -4 }, { 62904, 10, -4 }, { 47795, 10, -4 }, { -7268, 10, -3 }, { -66104, 10, -4 }, { -19244, 10, -4 }, { -74658, 10, -4 }, { 71211, 10, -4 }, { 561, 10, -2 }, { 67809, 10, -4 }, { -16657, 10, -4 }, { -23736, 10, -4 }, { -488, 10, -3 }, { 107, 10, -4 }, { 8219, 10, -4 }, { 7699, 10, -4 }, { 31266, 10, -4 }, { 17711, 10, -4 }, { 20831, 10, -4 }, { 36132, 10, -4 }, { -29874, 10, -4 }, { -44986, 10, -4 }, { -40211, 10, -4 }, { -1868, 10, -4 }, { -39845, 10, -4 }, { 45841, 10, -4 }, { 38911, 10, -4 }, { -60696, 10, -4 }, { -48966, 10, -4 }, { 6567, 10, -3 }, { 38719, 10, -4 }, { -79336, 10, -4 }, { -67643, 10, -4 }, { -25437, 10, -4 }, { -11028, 10, -4 }, { -15708, 10, -4 }, { -82858, 10, -4 }, { 80329, 10, -4 }, { 53435, 10, -4 } }, y { { -3437, 10, -3 }, { 33448, 10, -4 }, { -23999, 10, -4 }, { -22125, 10, -4 }, { 56547, 10, -4 }, { -11326, 10, -4 }, { 17, 10, -4 }, { 33001, 10, -4 }, { -6068, 10, -4 }, { 49, 10, -4 }, { -3545, 10, -4 }, { -1025, 10, -3 }, { -3539, 10, -4 }, { 14612, 10, -4 }, { 20478, 10, -4 }, { 14498, 10, -4 }, { 23548, 10, -4 }, { 35132, 10, -4 }, { -17758, 10, -4 }, { 21685, 10, -4 }, { -10375, 10, -4 }, { 23232, 10, -4 }, { -1659, 10, -3 }, { 46371, 10, -4 }, { 34408, 10, -4 }, { 45803, 10, -4 }, { -2425, 10, -3 }, { -13298, 10, -4 }, { -17992, 10, -4 }, { -37644, 10, -4 }, { -7444, 10, -4 }, { -2627, 10, -3 }, { -25128, 10, -4 }, { -44781, 10, -4 }, { 6792, 10, -3 }, { -38522, 10, -4 }, { -14559, 10, -4 }, { -33386, 10, -4 }, { -27531, 10, -4 }, { -9797, 10, -4 }, { 4677, 10, -4 }, { -6511, 10, -4 }, { -19686, 10, -4 }, { -14152, 10, -4 }, { 2172, 10, -4 }, { 15426, 10, -4 }, { 39661, 10, -4 }, { 24364, 10, -4 }, { 15441, 10, -4 }, { 14468, 10, -4 }, { -601, 10, -3 }, { -20346, 10, -4 }, { 54901, 10, -4 }, { 34091, 10, -4 }, { 3392, 10, -4 }, { 3783, 10, -3 }, { -7566, 10, -4 }, { -42638, 10, -4 }, { 2657, 10, -4 }, { -31245, 10, -4 }, { -20258, 10, -4 }, { -55212, 10, -4 }, { 75514, 10, -4 }, { 65616, 10, -4 }, { 72272, 10, -4 }, { -4408, 10, -3 }, { -10005, 10, -4 }, { -43466, 10, -4 } }, z { { -27315, 10, -4 }, { 21024, 10, -4 }, { -1008, 10, -3 }, { 1565, 10, -3 }, { -18368, 10, -4 }, { 5649, 10, -4 }, { 15356, 10, -4 }, { 1978, 10, -4 }, { 7086, 10, -4 }, { 11886, 10, -4 }, { 1767, 10, -3 }, { 609, 10, -4 }, { 21622, 10, -4 }, { 6638, 10, -4 }, { 7357, 10, -4 }, { 12549, 10, -4 }, { 335, 10, -4 }, { -2398, 10, -4 }, { 519, 10, -4 }, { 25039, 10, -4 }, { 12797, 10, -4 }, { -3544, 10, -4 }, { 8938, 10, -4 }, { -8633, 10, -4 }, { -979, 10, -3 }, { -12266, 10, -4 }, { 2795, 10, -4 }, { -1701, 10, -4 }, { -6273, 10, -4 }, { 6146, 10, -4 }, { -6518, 10, -4 }, { -554, 10, -3 }, { -11993, 10, -4 }, { 428, 10, -4 }, { -20628, 10, -4 }, { -8641, 10, -4 }, { -15174, 10, -4 }, { -14195, 10, -4 }, { -19012, 10, -4 }, { 26663, 10, -4 }, { 19121, 10, -4 }, { -9659, 10, -4 }, { 1346, 10, -4 }, { 24293, 10, -4 }, { 3095, 10, -3 }, { 4495, 10, -4 }, { 1129, 10, -4 }, { 3188, 10, -3 }, { 30474, 10, -4 }, { -181, 10, -3 }, { 9944, 10, -4 }, { 1903, 10, -3 }, { -10356, 10, -4 }, { -12727, 10, -4 }, { 9094, 10, -4 }, { 29101, 10, -4 }, { -8979, 10, -4 }, { 13184, 10, -4 }, { -3606, 10, -4 }, { -2351, 10, -4 }, { -19058, 10, -4 }, { 3032, 10, -4 }, { -25514, 10, -4 }, { -27496, 10, -4 }, { -11218, 10, -4 }, { -13095, 10, -4 }, { -18925, 10, -4 }, { -17237, 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 "0396764800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1131561, 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 { 71234, 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 { "11297750 10 18343016696997142464", "11386260 185 18119790651524479959", "117089 54 18411703227171117703", "11991303 11 17901104114349822405", "12342043 65 18202559588137821896", "12633046 712 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31 18261667074854333093", "3388396 114 17753927023178685300", "4066623 53 18334859467417388028", "4144715 1 18044933713778127195", "6058803 2 17461989978032684442", "6898599 12 18044664088056809084", "70251023 43 18342178895006795122" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 75193, 10, -2 }, { 1788, 10, -2 }, { 867, 10, -2 }, { 21, 10, -1 }, { 164, 10, -2 }, { 1354, 10, -2 }, { 13, 10, -2 }, { -3486, 10, -2 }, { -107, 10, -1 }, { -844, 10, -2 }, { -633, 10, -2 }, { 277, 10, -2 }, { 55, 10, -2 }, { 563, 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 { 1658864, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4061, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 77, 76, 26, 92, 91, 85, 54, 3, 45, 50, 21, 59, 67, 31, 107, 105, 80, 106, 104, 17, 33, 89, 100, 57, 16, 46, 61, 40, 39, 82, 88, 9, 58, 27, 101, 78, 37, 51, 36, 13, 14, 34, 83, 22, 74, 63, 38, 56, 32, 98, 53, 71, 86, 108, 102, 84, 42, 60, 94, 35, 20, 6, 65, 41, 96, 62, 19, 30, 52, 43, 8, 87, 75, 24, 68, 79, 49, 64, 10, 81, 29, 97, 48, 69, 11, 66, 55, 103, 5, 12, 28, 18, 90, 15, 47, 44, 99, 72, 93, 23, 4, 7, 73, 95, 70, 2, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "53", "1 -0.19", "10 0.16", "11 0.22", "12 0.22", "13 0.3", "14 -0.16", "15 -0.33", "16 0.48", "18 -0.15", "19 0.57", "2 -0.68", "20 0.28", "21 0.69", "22 -0.15", "23 0.2", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.14", "28 0.12", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.28", "36 -0.15", "37 -0.15", "38 -0.15", "39 0.19", "4 -0.57", "47 0.27", "5 -0.36", "50 0.15", "53 0.15", "54 0.15", "55 0.37", "56 0.4", "57 0.15", "58 0.15", "59 0.15", "6 -0.51", "60 0.15", "61 0.15", "62 0.15", "66 0.15", "67 0.15", "68 0.15", "7 -0.66", "8 0.03", "9 -0.55" } }, { 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 { 92, 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 { "14", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 cation", "1 8 donor", "1 9 donor", "4 6 10 11 12 rings", "5 8 14 15 17 18 rings", "6 17 18 22 24 25 26 rings", "6 27 29 30 33 34 36 rings", "6 28 31 32 37 38 39 rings", "6 7 10 13 14 15 16 rings" } } }, count { heavy-atom 39, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }