PC-Compounds ::= { { id { id cid 66830867 }, 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 }, element { s, o, o, n, 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 }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 11, 12, 13, 39, 13, 8, 10, 11, 6, 7, 20, 21, 8, 22, 23, 9, 13, 24, 25, 26, 14, 27, 28, 12, 15, 16, 17, 29, 30, 31, 18, 32, 33, 34, 35, 19, 36, 19, 37, 38 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 5, top 9, bottom 13, below 24, parity any, 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 }, conformers { { x { { -36818, 10, -4 }, { 32989, 10, -4 }, { 34912, 10, -4 }, { -15694, 10, -4 }, { 23159, 10, -4 }, { 9405, 10, -4 }, { 35087, 10, -4 }, { -2143, 10, -4 }, { 48935, 10, -4 }, { -22747, 10, -4 }, { -21643, 10, -4 }, { -34956, 10, -4 }, { 34325, 10, -4 }, { 60456, 10, -4 }, { -18664, 10, -4 }, { -16339, 10, -4 }, { -43569, 10, -4 }, { -27223, 10, -4 }, { -39473, 10, -4 }, { 23401, 10, -4 }, { 24341, 10, -4 }, { 7908, 10, -4 }, { 9106, 10, -4 }, { 34112, 10, -4 }, { -2527, 10, -4 }, { -346, 10, -4 }, { 50193, 10, -4 }, { 49488, 10, -4 }, { 69948, 10, -4 }, { 61083, 10, -4 }, { 59397, 10, -4 }, { -9205, 10, -4 }, { -6286, 10, -4 }, { -22572, 10, -4 }, { -15867, 10, -4 }, { -53117, 10, -4 }, { -24287, 10, -4 }, { -45963, 10, -4 }, { 32546, 10, -4 } }, y { { -16358, 10, -4 }, { 13915, 10, -4 }, { 19934, 10, -4 }, { -10093, 10, -4 }, { -818, 10, -3 }, { -6131, 10, -4 }, { -3774, 10, -4 }, { -11097, 10, -4 }, { -7424, 10, -4 }, { 1695, 10, -4 }, { -20547, 10, -4 }, { 177, 10, -4 }, { 11185, 10, -4 }, { -297, 10, -3 }, { 14205, 10, -4 }, { -34272, 10, -4 }, { 11078, 10, -4 }, { 25105, 10, -4 }, { 23553, 10, -4 }, { -2758, 10, -4 }, { -18819, 10, -4 }, { 4456, 10, -4 }, { -11484, 10, -4 }, { -8949, 10, -4 }, { -5384, 10, -4 }, { -2147, 10, -3 }, { -2916, 10, -4 }, { -18292, 10, -4 }, { -6571, 10, -4 }, { 7933, 10, -4 }, { -7013, 10, -4 }, { 15703, 10, -4 }, { -34445, 10, -4 }, { -40927, 10, -4 }, { -3852, 10, -3 }, { 9953, 10, -4 }, { 34906, 10, -4 }, { 32174, 10, -4 }, { 23564, 10, -4 } }, z { { 8429, 10, -4 }, { 16892, 10, -4 }, { -4892, 10, -4 }, { -3553, 10, -4 }, { -7811, 10, -4 }, { -1299, 10, -4 }, { 88, 10, -3 }, { -10098, 10, -4 }, { -4764, 10, -4 }, { -2655, 10, -4 }, { 1764, 10, -4 }, { 3799, 10, -4 }, { 3651, 10, -4 }, { 4121, 10, -4 }, { -7498, 10, -4 }, { 2168, 10, -4 }, { 5676, 10, -4 }, { -5647, 10, -4 }, { 836, 10, -4 }, { -17351, 10, -4 }, { -10227, 10, -4 }, { 1055, 10, -4 }, { 827, 10, -3 }, { 10529, 10, -4 }, { -19456, 10, -4 }, { -13124, 10, -4 }, { -14684, 10, -4 }, { -6121, 10, -4 }, { 24, 10, -4 }, { 4792, 10, -4 }, { 14238, 10, -4 }, { -12596, 10, -4 }, { 6498, 10, -4 }, { 8236, 10, -4 }, { -791, 10, -3 }, { 1071, 10, -3 }, { -9314, 10, -4 }, { 2158, 10, -4 }, { 18604, 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 "03FBC21300000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 303806, 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 { 35649, 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 { "10319926 262 18410846669079564018", "11405975 8 18409727387558873778", "12107183 9 17973435508590414050", "12173636 292 18409727340240250639", "122479 349 18342458119114453231", "12500047 106 18410291385183829662", "12507557 5 18060700598154303360", "12596602 18 16515981340224364953", "12633257 1 18335133172739971044", "13004483 165 17911226536255201287", "13402501 40 18271805679298975712", "13675066 3 18202560709667799522", "14341114 176 18408891715782503884", "14420673 8 18189899700046258970", "15042514 8 18263091075324531011", "15196674 1 18411139164525637300", "15295992 7 17989197162176952088", "17844677 252 18336836381008123956", "19433438 28 18412263964778180714", "20510252 161 18413114961477767419", "20645477 56 18410860927853839703", "20645477 70 16916514644959067590", "21033648 29 18271233950495562480", "21065198 57 18411138060945772054", "21065199 12 18411701027926081818", "21650355 55 18191029100282596523", "22182937 141 18341900653966371609", "23402539 116 18340766044314642023", "23557571 272 18342187703425406750", "23559900 14 18199191698423856494", "27216 239 18410577279998002753", "4214541 1 18410013234532521758", "5104073 3 18409726296747898888", "7097593 13 18041827429439817074", "90316 7 17530682087421527917", "9981440 41 18262523568394465107" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37814, 10, -2 }, { 1124, 10, -2 }, { 297, 10, -2 }, { 98, 10, -2 }, { 1384, 10, -2 }, { 68, 10, -2 }, { -14, 10, -2 }, { -293, 10, -2 }, { -217, 10, -2 }, { -326, 10, -2 }, { -5, 10, -2 }, { 28, 10, -2 }, { -12, 10, -2 }, { 89, 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 { 769648, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2218, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 76, 86, 31, 75, 56, 84, 15, 54, 40, 61, 45, 33, 41, 53, 64, 74, 30, 43, 82, 26, 12, 4, 79, 51, 5, 7, 44, 32, 47, 66, 1, 62, 8, 72, 22, 71, 36, 16, 28, 42, 57, 9, 18, 77, 69, 59, 10, 38, 65, 81, 58, 27, 14, 49, 34, 55, 29, 78, 63, 35, 17, 48, 11, 50, 70, 80, 67, 85, 6, 68, 73, 2, 39, 23, 83, 52, 13, 46, 19, 25, 20, 37, 24, 60, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.08", "10 0.33", "11 0.19", "12 0.04", "13 0.66", "15 -0.15", "16 0.18", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "3 -0.57", "32 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.5", "4 -0.18", "7 0.06", "8 0.51" } }, { 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 14 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 13 anion", "4 5 6 7 9 hydrophobe", "5 1 4 10 11 12 rings", "6 10 12 15 17 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }