PC-Compounds ::= { { id { id cid 2878736 }, 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 }, element { br, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 10, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 19, 9, 11, 18, 24, 14, 34, 7, 9, 10, 11, 25, 9, 11, 12, 16, 17, 13, 26, 14, 15, 18, 19, 27, 21, 28, 22, 29, 20, 20, 30, 23, 31, 23, 32, 33, 35, 36, 37 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 9, lbottom 11, right 12, rtop 13, rbottom 26, parity any, type planar } }, 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 }, conformers { { x { { -4878, 10, -3 }, { 19915, 10, -4 }, { -6583, 10, -4 }, { -49992, 10, -4 }, { -23906, 10, -4 }, { 24589, 10, -4 }, { 1648, 10, -3 }, { 2793, 10, -4 }, { 16641, 10, -4 }, { 38431, 10, -4 }, { 2989, 10, -4 }, { -8187, 10, -4 }, { -2199, 10, -3 }, { -2942, 10, -3 }, { -27757, 10, -4 }, { 45574, 10, -4 }, { 4541, 10, -3 }, { -42619, 10, -4 }, { -40957, 10, -4 }, { -48388, 10, -4 }, { 59506, 10, -4 }, { 59343, 10, -4 }, { 6639, 10, -3 }, { -49482, 10, -4 }, { 2043, 10, -3 }, { -721, 10, -3 }, { -21963, 10, -4 }, { 41125, 10, -4 }, { 40388, 10, -4 }, { -58688, 10, -4 }, { 6501, 10, -3 }, { 64712, 10, -4 }, { 77237, 10, -4 }, { -3069, 10, -3 }, { -5548, 10, -3 }, { -53693, 10, -4 }, { -39198, 10, -4 } }, y { { -31952, 10, -4 }, { -5981, 10, -4 }, { 2119, 10, -4 }, { 18724, 10, -4 }, { 18611, 10, -4 }, { -218, 10, -4 }, { 2126, 10, -4 }, { -2739, 10, -4 }, { -3344, 10, -4 }, { 457, 10, -4 }, { 782, 10, -4 }, { -507, 10, -3 }, { -4655, 10, -4 }, { 7136, 10, -4 }, { -16307, 10, -4 }, { -2073, 10, -4 }, { 3666, 10, -4 }, { 7276, 10, -4 }, { -16168, 10, -4 }, { -4375, 10, -4 }, { -1397, 10, -4 }, { 434, 10, -3 }, { 1807, 10, -4 }, { 27233, 10, -4 }, { 4531, 10, -4 }, { -7614, 10, -4 }, { -25511, 10, -4 }, { -4621, 10, -4 }, { 5718, 10, -4 }, { -4171, 10, -4 }, { -3366, 10, -4 }, { 6835, 10, -4 }, { 2332, 10, -4 }, { 25579, 10, -4 }, { 36135, 10, -4 }, { 22142, 10, -4 }, { 30351, 10, -4 } }, z { { -9945, 10, -4 }, { 20696, 10, -4 }, { -177, 10, -2 }, { 2971, 10, -4 }, { 11932, 10, -4 }, { -1862, 10, -4 }, { -13073, 10, -4 }, { 3981, 10, -4 }, { 927, 10, -3 }, { -1796, 10, -4 }, { -1032, 10, -3 }, { 11116, 10, -4 }, { 6469, 10, -4 }, { 7012, 10, -4 }, { 1415, 10, -4 }, { 9972, 10, -4 }, { -13496, 10, -4 }, { 2503, 10, -4 }, { -3094, 10, -4 }, { -2551, 10, -4 }, { 10041, 10, -4 }, { -13426, 10, -4 }, { -1657, 10, -4 }, { -8461, 10, -4 }, { -22065, 10, -4 }, { 21655, 10, -4 }, { 99, 10, -3 }, { 19477, 10, -4 }, { -22895, 10, -4 }, { -6038, 10, -4 }, { 19197, 10, -4 }, { -22531, 10, -4 }, { -1605, 10, -4 }, { 11941, 10, -4 }, { -6376, 10, -4 }, { -17188, 10, -4 }, { -10544, 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 "002BED1000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 873705, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45671, 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 { "10366900 7 17203321161941874049", "10906281 52 17023201400657840606", "11089746 13 18113336431721235188", "11315181 36 18259986015098983238", "11545043 162 17988923409319422043", "12107183 9 17688307893985288850", "12166972 35 18041563662439285373", "12236239 1 18113056026048729394", "12596602 18 18341327873154342456", "12616971 3 17385729097080659964", "13583140 156 17704065196569904839", "13760787 5 16732985340676167302", "14294032 229 18338513038100313149", "14573314 32 18131357388550702878", "15183329 4 17312818295200235846", "16988056 13 15454240806101870517", "16992828 155 17604703345019024061", "17844677 252 18272090555963241936", "17980427 23 18186811295946608877", "18927931 339 18272654597376783799", "19489759 90 18342740727698870243", "200 152 17530960306385493294", "20511986 3 18040703753946205920", "20567600 75 17775291568786938310", "21033648 29 16343694401076425746", "21236236 1 16588295060267910468", "21682296 61 15122687833943237268", "220451 1 18413113848670008538", "2303208 19 17060350642822285414", "23081809 10 17967531290126070546", "23402539 116 18410854369206488236", "23522609 53 17677071061459861940", "23536379 177 18410294701230683674", "23557571 272 17989491831736047747", "23559900 14 17989485212410788050", "23569914 152 14757623369967627284", "24771293 8 17968096491123014124", "34797466 226 18058742410926717948", "4015057 19 16443633522398222773", "4169191 19 16444201979180180636", "5104073 3 16371014065714315208", "5171179 24 17677601133138127789", "542803 24 18041000639492077144", "6327066 14 17971183739290334637", "7495541 125 17274543251570188802" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46641, 10, -2 }, { 1565, 10, -2 }, { 206, 10, -2 }, { 147, 10, -2 }, { 1431, 10, -2 }, { 2, 10, -1 }, { 4, 10, -2 }, { -24, 10, -2 }, { 256, 10, -2 }, { -622, 10, -2 }, { 53, 10, -2 }, { 107, 10, -2 }, { -3, 10, -2 }, { -85, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1007074, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2623, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 4, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "34", "1 -0.11", "10 0.12", "11 0.62", "12 -0.18", "13 0.03", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 0.11", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.28", "25 0.37", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.45", "4 -0.36", "5 -0.53", "6 -0.18", "7 -0.43", "8 0.03", "9 0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 34, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 7 donor", "5 6 7 8 9 11 rings", "6 10 16 17 21 22 23 rings", "6 13 14 15 18 19 20 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 11 } } }