PC-Compounds ::= { { id { id cid 69195685 }, 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 }, element { br, s, f, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 23, 23, 23 }, aid2 { 11, 9, 14, 21, 8, 11, 12, 23, 9, 13, 9, 10, 15, 10, 12, 24, 16, 25, 17, 14, 18, 19, 17, 26, 20, 27, 28, 29, 21, 30, 22, 31, 32, 33, 34, 22, 35, 36, 37, 38 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 4, bottom 16, below 25, 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 }, conformers { { x { { -45237, 10, -4 }, { 2154, 10, -3 }, { 62727, 10, -4 }, { -34152, 10, -4 }, { -4415, 10, -3 }, { 16777, 10, -4 }, { -318, 10, -3 }, { -25703, 10, -4 }, { 11074, 10, -4 }, { -11932, 10, -4 }, { -33915, 10, -4 }, { -30722, 10, -4 }, { 30567, 10, -4 }, { 35113, 10, -4 }, { -8199, 10, -4 }, { -39718, 10, -4 }, { -2197, 10, -3 }, { 40076, 10, -4 }, { 48798, 10, -4 }, { -3106, 10, -3 }, { 53716, 10, -4 }, { 57998, 10, -4 }, { -48449, 10, -4 }, { -8085, 10, -4 }, { -23965, 10, -4 }, { -1953, 10, -4 }, { -41042, 10, -4 }, { -4964, 10, -3 }, { -25161, 10, -4 }, { 36844, 10, -4 }, { 52214, 10, -4 }, { -29948, 10, -4 }, { -35592, 10, -4 }, { -21083, 10, -4 }, { 68638, 10, -4 }, { -44955, 10, -4 }, { -45681, 10, -4 }, { -59391, 10, -4 } }, y { { 15071, 10, -4 }, { -20381, 10, -4 }, { 20182, 10, -4 }, { 9546, 10, -4 }, { -1613, 10, -3 }, { 4504, 10, -4 }, { -9413, 10, -4 }, { -955, 10, -4 }, { -7128, 10, -4 }, { 1258, 10, -4 }, { 20399, 10, -4 }, { -13838, 10, -4 }, { 308, 10, -3 }, { -9894, 10, -4 }, { -22296, 10, -4 }, { 33065, 10, -4 }, { -24508, 10, -4 }, { 13361, 10, -4 }, { -12929, 10, -4 }, { 38754, 10, -4 }, { 10412, 10, -4 }, { -257, 10, -3 }, { -29587, 10, -4 }, { 11299, 10, -4 }, { 22307, 10, -4 }, { -30974, 10, -4 }, { 40808, 10, -4 }, { 3092, 10, -3 }, { -34756, 10, -4 }, { 23537, 10, -4 }, { -2304, 10, -3 }, { 31568, 10, -4 }, { 47849, 10, -4 }, { 41283, 10, -4 }, { -4701, 10, -4 }, { -36156, 10, -4 }, { -333, 10, -2 }, { -29569, 10, -4 } }, z { { 19576, 10, -4 }, { -3295, 10, -4 }, { 3691, 10, -4 }, { -4978, 10, -4 }, { -1312, 10, -4 }, { 1536, 10, -4 }, { -776, 10, -4 }, { -2992, 10, -4 }, { -581, 10, -4 }, { -2803, 10, -4 }, { 4319, 10, -4 }, { -1149, 10, -4 }, { 1013, 10, -4 }, { -1543, 10, -4 }, { 1066, 10, -4 }, { -2004, 10, -4 }, { 88, 10, -3 }, { 28, 10, -2 }, { -237, 10, -3 }, { -13155, 10, -4 }, { 1989, 10, -4 }, { -564, 10, -4 }, { 65, 10, -3 }, { -4447, 10, -4 }, { 8477, 10, -4 }, { 296, 10, -3 }, { 565, 10, -3 }, { -6173, 10, -4 }, { 2439, 10, -4 }, { 4799, 10, -4 }, { -436, 10, -3 }, { -21335, 10, -4 }, { -17219, 10, -4 }, { -9428, 10, -4 }, { -1163, 10, -4 }, { -7388, 10, -4 }, { 10576, 10, -4 }, { 206, 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 "041FD7A500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 704814, 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 { 40672, 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 18261119555795201145", "10411042 1 18049441741184664839", "10595046 47 18409165554265443534", "10670039 82 18335997457957966460", "11101153 10 18266740375227051469", "11405975 8 18338516335743652994", "12107183 9 17974276630627521842", "12390115 104 18271822210548444203", "12788726 201 18261945349653257331", "12916748 109 18337674221532221882", "13073987 5 18408599275854831890", "14251764 75 17766563452482071809", "14508225 48 18268416018906431663", "14790565 3 17908709427679249401", "15042514 8 18122065570472756039", "15196674 1 18412544310563633558", "17844677 252 18411425037838574108", "20510252 161 18413671327193771347", "20645477 56 18338804403378663533", "21033648 144 18341891840355941708", "21033648 29 17703778250311080034", "21065198 57 18410855473678137246", "21236236 1 18342740724000034395", "21267235 1 18338805610386423142", "21279426 13 18271248201850983310", "21315763 129 18410571812620705406", "21315764 268 18271238443390069528", "221357 26 18272366524628354986", "23402539 116 18340762758411427007", "23559900 14 18267856366870669259", "245318 6 16593663125966561308", "283562 15 18408880759595881643", "335352 9 18267303124050116174", "34797466 226 17631464530546797940", "350125 39 18341897428487870481", "4214541 1 18411982459815787458", "5104073 3 18410854352586198186", "5283173 99 18411416194427260144", "6327066 14 18190453853885487989", "7808743 9 18337104566908121761", "90127 26 18336557066358070730" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45913, 10, -2 }, { 1364, 10, -2 }, { 382, 10, -2 }, { 95, 10, -2 }, { 1347, 10, -2 }, { 152, 10, -2 }, { 27, 10, -2 }, { 511, 10, -2 }, { 176, 10, -2 }, { -585, 10, -2 }, { -75, 10, -2 }, { -123, 10, -2 }, { 64, 10, -2 }, { 63, 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 { 96493, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2652, 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 { 1, 7, 18, 15, 19, 13, 24, 20, 23, 11, 2, 10, 12, 14, 22, 8, 5, 21, 9, 4, 6, 17, 3, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.23", "10 -0.15", "11 0.51", "12 0.08", "13 0.23", "14 0.04", "15 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.08", "21 0.19", "22 -0.15", "23 0.28", "24 0.15", "26 0.15", "29 0.15", "3 -0.19", "30 0.15", "31 0.15", "35 0.15", "4 -0.36", "5 -0.36", "6 -0.57", "7 0.05", "8 0.08", "9 0.33" } }, { 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 { 5, 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 { "8", "1 1 hydrophobe", "1 20 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 2 6 9 13 14 rings", "6 13 14 18 19 21 22 rings", "6 7 8 10 12 15 17 rings" } } }, count { heavy-atom 23, 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 } } }