PC-Compounds ::= { { id { id cid 41300834 }, 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 }, element { s, f, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 26, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 4, 5, 8, 21, 22, 27, 30, 7, 9, 13, 11, 46, 47, 10, 12, 31, 11, 32, 33, 14, 15, 16, 17, 18, 19, 20, 22, 34, 23, 35, 24, 36, 25, 37, 27, 38, 28, 39, 24, 25, 26, 26, 42, 40, 41, 43, 29, 29, 44, 45, 48, 49, 50 }, order { double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 12, bottom 10, below 31, parity counterclockwise, 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 }, conformers { { x { { 55872, 10, -4 }, { -3005, 10, -4 }, { -52432, 10, -4 }, { 63744, 10, -4 }, { 5436, 10, -3 }, { 2122, 10, -4 }, { -9131, 10, -4 }, { 61847, 10, -4 }, { -639, 10, -4 }, { -15837, 10, -4 }, { -19286, 10, -4 }, { 3456, 10, -4 }, { 14586, 10, -4 }, { -33157, 10, -4 }, { -1792, 10, -4 }, { 12528, 10, -4 }, { 25441, 10, -4 }, { 16427, 10, -4 }, { -36182, 10, -4 }, { -43432, 10, -4 }, { 39978, 10, -4 }, { 2031, 10, -4 }, { 16353, 10, -4 }, { 38137, 10, -4 }, { 29123, 10, -4 }, { 11104, 10, -4 }, { -49484, 10, -4 }, { -56734, 10, -4 }, { -5976, 10, -3 }, { -66238, 10, -4 }, { 4055, 10, -4 }, { -20913, 10, -4 }, { -18414, 10, -4 }, { -8858, 10, -4 }, { 16703, 10, -4 }, { 24366, 10, -4 }, { 819, 10, -3 }, { -28321, 10, -4 }, { -41542, 10, -4 }, { 46455, 10, -4 }, { 30345, 10, -4 }, { 23419, 10, -4 }, { 14081, 10, -4 }, { -64733, 10, -4 }, { -70297, 10, -4 }, { 69259, 10, -4 }, { 62836, 10, -4 }, { -66736, 10, -4 }, { -7105, 10, -3 }, { -71518, 10, -4 } }, y { { 22139, 10, -4 }, { -34977, 10, -4 }, { 29035, 10, -4 }, { 21743, 10, -4 }, { 34695, 10, -4 }, { 625, 10, -4 }, { 6975, 10, -4 }, { 10298, 10, -4 }, { -12414, 10, -4 }, { -12119, 10, -4 }, { 1, 10, -3 }, { -23448, 10, -4 }, { 5625, 10, -4 }, { 3445, 10, -4 }, { -24072, 10, -4 }, { -33126, 10, -4 }, { 1955, 10, -4 }, { 14376, 10, -4 }, { 14729, 10, -4 }, { -4546, 10, -4 }, { 15786, 10, -4 }, { -34376, 10, -4 }, { -43427, 10, -4 }, { 7037, 10, -4 }, { 19456, 10, -4 }, { -44052, 10, -4 }, { 18023, 10, -4 }, { -1252, 10, -4 }, { 10032, 10, -4 }, { 31822, 10, -4 }, { -13428, 10, -4 }, { -21205, 10, -4 }, { -10073, 10, -4 }, { -16713, 10, -4 }, { -3277, 10, -3 }, { -473, 10, -3 }, { 17339, 10, -4 }, { 21084, 10, -4 }, { -13363, 10, -4 }, { 4017, 10, -4 }, { 26188, 10, -4 }, { -5096, 10, -3 }, { -52069, 10, -4 }, { -7468, 10, -4 }, { 12011, 10, -4 }, { 4055, 10, -4 }, { 1291, 10, -3 }, { 40914, 10, -4 }, { 2385, 10, -3 }, { 33943, 10, -4 } }, z { { 2957, 10, -4 }, { 28359, 10, -4 }, { 11999, 10, -4 }, { -9289, 10, -4 }, { 10178, 10, -4 }, { -8697, 10, -4 }, { -4355, 10, -4 }, { 13728, 10, -4 }, { -14742, 10, -4 }, { -16573, 10, -4 }, { -8379, 10, -4 }, { -5538, 10, -4 }, { -5996, 10, -4 }, { -5663, 10, -4 }, { 7371, 10, -4 }, { -9854, 10, -4 }, { -13949, 10, -4 }, { 471, 10, -3 }, { 1957, 10, -4 }, { -10677, 10, -4 }, { -491, 10, -4 }, { 15962, 10, -4 }, { -1262, 10, -4 }, { -11198, 10, -4 }, { 7463, 10, -4 }, { 11647, 10, -4 }, { 4564, 10, -4 }, { -8069, 10, -4 }, { -449, 10, -4 }, { 14287, 10, -4 }, { -24598, 10, -4 }, { -13233, 10, -4 }, { -27028, 10, -4 }, { 11076, 10, -4 }, { -19881, 10, -4 }, { -22437, 10, -4 }, { 11153, 10, -4 }, { 5962, 10, -4 }, { -16716, 10, -4 }, { -17499, 10, -4 }, { 15901, 10, -4 }, { -4621, 10, -4 }, { 18339, 10, -4 }, { -1199, 10, -3 }, { 119, 10, -3 }, { 10317, 10, -4 }, { 23614, 10, -4 }, { 20369, 10, -4 }, { 20054, 10, -4 }, { 4927, 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 "0276336200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 878235, 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 { 45691, 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 { "10006869 2 17984420729512080053", "10674148 151 18272366469996384896", "10675989 125 18271529702350039064", "10906281 52 18341057431938611500", "10985338 8 17202204002098728685", "1200032 147 17845390868513216833", "12597179 24 18187651322677631731", "12788726 201 17540261272819082270", "12988421 55 18264189439699939692", "13135754 10 17170398682908919314", "133893 2 17829288503006744559", "13540713 5 18129647601289334895", "13692114 37 18335139834287982187", "13726171 33 17631745893939047809", "13782708 43 11675418735793316800", "13878862 14 18048583830178491581", "14565420 104 18411141307682721577", "14739800 52 17988068998980801665", "14790565 3 18413103974682736540", "14849402 71 18336552599465423854", "14955137 171 17910396086895287062", "15238133 3 16842754912706017233", "15347590 135 18339372946123219291", "15475509 35 17317068857261776043", "15664445 248 17842285756934035758", "15927050 60 18340203089808095974", "17980427 26 18342444925048988142", "20554085 129 18270380785201163297", "21421861 104 18120374263694948299", "21424621 283 18341050804418983832", "21641784 216 11671239595084912218", "21796203 349 17541965095610918203", "22224240 67 18334853970106817949", "25147074 1 18129368316756286775", "268830 7 18197213651741689749", "283562 15 18123741213440031815", "2838139 119 17703783768985917556", "3380486 145 16826713501191059614", "3411729 13 18342177705063158485", "3759504 43 18262798609093116358", "376196 1 17917706950546317260", "394222 165 18271524204570022619", "4058900 60 18409737261187735056", "4073 2 18410022026947787689", "4516262 110 18410569566432555021", "5104073 3 18268442227071204329", "5385378 56 18338801113112006877", "5895379 119 16983788130686267129", "59755656 520 18335692910031514166", "6703917 75 18263940997295207324", "7288768 16 18336543923114339366", "9841814 1 17975415716036626231", "9981440 41 18409451427167281499" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58141, 10, -2 }, { 1398, 10, -2 }, { 535, 10, -2 }, { 165, 10, -2 }, { 629, 10, -2 }, { 534, 10, -2 }, { 56, 10, -2 }, { -2048, 10, -2 }, { 255, 10, -2 }, { -35, 10, -1 }, { 312, 10, -2 }, { 3, 10, -2 }, { 99, 10, -2 }, { -136, 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 { 1265346, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3219, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 50, 62, 33, 39, 16, 36, 52, 34, 64, 41, 38, 40, 48, 44, 47, 54, 55, 29, 53, 23, 24, 51, 8, 46, 66, 56, 42, 32, 61, 30, 15, 63, 25, 43, 4, 57, 45, 21, 22, 49, 67, 10, 37, 58, 28, 31, 14, 59, 68, 2, 27, 17, 60, 65, 18, 11, 35, 26, 19, 7, 6, 5, 20, 9, 3, 13, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 1.45", "10 0.06", "11 0.3", "12 -0.14", "13 0.1", "14 0.09", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.15", "21 -0.01", "22 0.19", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.28", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.42", "47 0.42", "5 -0.65", "6 -0.43", "7 -0.49", "8 -0.98", "9 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 { 56, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "1 8 donor", "5 6 7 9 10 11 rings", "6 12 15 16 22 23 26 rings", "6 13 17 18 21 24 25 rings", "6 14 19 20 27 28 29 rings" } } }, count { heavy-atom 30, 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 1 } } }