PC-Compounds ::= { { id { id cid 44410718 }, 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 }, element { s, f, f, f, f, f, f, f, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 31, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 18, 24, 14, 14, 14, 15, 15, 15, 21, 12, 39, 22, 30, 30, 13, 14, 15, 16, 17, 18, 36, 21, 37, 23, 20, 22, 26, 27, 29, 23, 25, 38, 25, 28, 40, 28, 41, 31, 32, 42, 30, 43, 33, 44, 34, 45, 35, 46, 35, 47, 48 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 11428, 10, -4 }, { 20945, 10, -4 }, { 14019, 10, -4 }, { 26295, 10, -4 }, { 33276, 10, -4 }, { 54031, 10, -4 }, { 43713, 10, -4 }, { 49574, 10, -4 }, { 47396, 10, -4 }, { -21608, 10, -4 }, { -35694, 10, -4 }, { 3721, 10, -3 }, { 35409, 10, -4 }, { 24498, 10, -4 }, { 42134, 10, -4 }, { 25636, 10, -4 }, { 43494, 10, -4 }, { 23951, 10, -4 }, { -26747, 10, -4 }, { -38855, 10, -4 }, { 41811, 10, -4 }, { -18514, 10, -4 }, { 32039, 10, -4 }, { -3353, 10, -4 }, { -689, 10, -3 }, { -23036, 10, -4 }, { -485, 10, -2 }, { -1141, 10, -3 }, { -41514, 10, -4 }, { -32907, 10, -4 }, { -59444, 10, -4 }, { -46777, 10, -4 }, { -68665, 10, -4 }, { -55998, 10, -4 }, { -66944, 10, -4 }, { 1938, 10, -3 }, { 5121, 10, -3 }, { 3087, 10, -3 }, { 56097, 10, -4 }, { -816, 10, -4 }, { -29064, 10, -4 }, { -8806, 10, -4 }, { -50311, 10, -4 }, { -60926, 10, -4 }, { -38295, 10, -4 }, { -77185, 10, -4 }, { -54657, 10, -4 }, { -74123, 10, -4 } }, y { { -2052, 10, -3 }, { 1024, 10, -3 }, { 18406, 10, -4 }, { 30543, 10, -4 }, { 22928, 10, -4 }, { 18534, 10, -4 }, { 3476, 10, -3 }, { -34658, 10, -4 }, { 12884, 10, -4 }, { -24341, 10, -4 }, { -2672, 10, -3 }, { 12422, 10, -4 }, { -1452, 10, -4 }, { 17982, 10, -4 }, { 22268, 10, -4 }, { -4115, 10, -4 }, { -1177, 10, -3 }, { -17094, 10, -4 }, { -7662, 10, -4 }, { -3922, 10, -4 }, { -24749, 10, -4 }, { -17739, 10, -4 }, { -27411, 10, -4 }, { -15554, 10, -4 }, { -21769, 10, -4 }, { -1503, 10, -4 }, { 6347, 10, -4 }, { -5436, 10, -4 }, { -10402, 10, -4 }, { -21064, 10, -4 }, { 3001, 10, -4 }, { 19498, 10, -4 }, { 12807, 10, -4 }, { 29305, 10, -4 }, { 25958, 10, -4 }, { 3865, 10, -4 }, { -10153, 10, -4 }, { -3759, 10, -3 }, { 12669, 10, -4 }, { -29718, 10, -4 }, { 6421, 10, -4 }, { -454, 10, -4 }, { -8068, 10, -4 }, { -7202, 10, -4 }, { 22272, 10, -4 }, { 10204, 10, -4 }, { 39545, 10, -4 }, { 33594, 10, -4 } }, z { { -25979, 10, -4 }, { 23177, 10, -4 }, { 417, 10, -3 }, { 17392, 10, -4 }, { -15156, 10, -4 }, { -10231, 10, -4 }, { -82, 10, -4 }, { 5233, 10, -4 }, { 1618, 10, -3 }, { 13197, 10, -4 }, { 31043, 10, -4 }, { 5882, 10, -4 }, { 716, 10, -4 }, { 12673, 10, -4 }, { -4957, 10, -4 }, { -8876, 10, -4 }, { 5484, 10, -4 }, { -137, 10, -2 }, { -3842, 10, -4 }, { 3626, 10, -4 }, { 659, 10, -4 }, { 1155, 10, -4 }, { -8933, 10, -4 }, { -17369, 10, -4 }, { -5432, 10, -4 }, { -15866, 10, -4 }, { -208, 10, -4 }, { -22579, 10, -4 }, { 15088, 10, -4 }, { 20525, 10, -4 }, { -8185, 10, -4 }, { 411, 10, -3 }, { -11843, 10, -4 }, { 452, 10, -4 }, { -7523, 10, -4 }, { -12766, 10, -4 }, { 12948, 10, -4 }, { -12568, 10, -4 }, { 11831, 10, -4 }, { -1181, 10, -4 }, { -20231, 10, -4 }, { -3189, 10, -3 }, { 21042, 10, -4 }, { -11643, 10, -4 }, { 10324, 10, -4 }, { -18056, 10, -4 }, { 3811, 10, -4 }, { -10371, 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 "02A5A75E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1031825, 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 { 3555, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10369192 42 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"22223350 30 17822871805203570619", "23559900 14 17896057489012106023", "2838139 119 18199742545544208717", "3044373 193 18202005374586198359", "3298306 158 18130784594574677401", "44880168 125 16371282217170113435", "57724786 102 18408600366465074748", "6086070 43 17774999124236789716", "6371009 1 17916014673317780153", "6371380 46 18042126457716095339", "77296 10 18131343125391912695" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65561, 10, -2 }, { 1521, 10, -2 }, { 406, 10, -2 }, { 222, 10, -2 }, { 1282, 10, -2 }, { 135, 10, -2 }, { -57, 10, -2 }, { 893, 10, -2 }, { 12, 10, -2 }, { -314, 10, -2 }, { -74, 10, -2 }, { 68, 10, -2 }, { -12, 10, -1 }, { 247, 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 { 1445804, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3584, 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 { 1, 9, 92, 80, 77, 15, 82, 42, 58, 100, 37, 46, 50, 53, 69, 70, 79, 11, 10, 90, 38, 71, 63, 75, 30, 68, 47, 13, 59, 67, 35, 25, 33, 6, 60, 44, 40, 52, 14, 99, 97, 61, 64, 98, 84, 87, 86, 72, 66, 74, 85, 95, 56, 73, 88, 55, 51, 16, 65, 101, 54, 89, 57, 4, 34, 93, 78, 81, 83, 20, 96, 28, 3, 102, 18, 62, 29, 19, 27, 48, 91, 12, 5, 36, 49, 39, 76, 94, 23, 41, 22, 32, 31, 45, 26, 17, 2, 8, 24, 21, 43, 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 { "48", "1 -0.2", "10 -0.23", "11 -0.57", "12 0.42", "13 -0.14", "14 1.02", "15 1.02", "16 -0.15", "17 -0.15", "18 0.1", "19 0.03", "2 -0.34", "20 -0.06", "21 0.19", "22 0.08", "23 -0.15", "24 0.1", "25 -0.15", "26 -0.15", "27 0.03", "28 -0.15", "29 -0.14", "3 -0.34", "30 0.71", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.4", "4 -0.34", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.34", "6 -0.34", "7 -0.34", "8 -0.19", "9 -0.68" } }, { 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 { 6, 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 { "7", "1 11 acceptor", "1 9 acceptor", "1 9 donor", "6 10 19 20 22 29 30 rings", "6 13 16 17 18 21 23 rings", "6 19 22 24 25 26 28 rings", "6 27 31 32 33 34 35 rings" } } }, count { heavy-atom 35, 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 1 } } }