PC-Compounds ::= { { id { id cid 68330001 }, 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 }, element { cl, o, n, n, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 14, 14 }, aid2 { 15, 13, 5, 7, 9, 13, 27, 28, 6, 16, 17, 8, 18, 19, 8, 10, 12, 11, 13, 20, 14, 21, 22, 23, 24, 15, 25, 15, 26 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 11, bottom 13, below 20, 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 }, conformers { { x { { -47503, 10, -4 }, { 35359, 10, -4 }, { 9503, 10, -4 }, { 203, 10, -2 }, { 10662, 10, -4 }, { -3665, 10, -4 }, { -3585, 10, -4 }, { -11763, 10, -4 }, { 20743, 10, -4 }, { -9035, 10, -4 }, { 31313, 10, -4 }, { -2529, 10, -3 }, { 26367, 10, -4 }, { -22669, 10, -4 }, { -30739, 10, -4 }, { 16936, 10, -4 }, { 15029, 10, -4 }, { -5979, 10, -4 }, { -5153, 10, -4 }, { 17887, 10, -4 }, { -308, 10, -3 }, { 35441, 10, -4 }, { 39712, 10, -4 }, { 27177, 10, -4 }, { -31397, 10, -4 }, { -26941, 10, -4 }, { 12971, 10, -4 }, { 23125, 10, -4 } }, y { { -6745, 10, -4 }, { -2601, 10, -4 }, { 5215, 10, -4 }, { -19864, 10, -4 }, { 17506, 10, -4 }, { 22882, 10, -4 }, { 793, 10, -4 }, { 10609, 10, -4 }, { -3428, 10, -4 }, { -11417, 10, -4 }, { 4168, 10, -4 }, { 8585, 10, -4 }, { -8323, 10, -4 }, { -13657, 10, -4 }, { -3724, 10, -4 }, { 24991, 10, -4 }, { 15428, 10, -4 }, { 30606, 10, -4 }, { 26812, 10, -4 }, { -12054, 10, -4 }, { -1924, 10, -3 }, { 1265, 10, -3 }, { -2421, 10, -4 }, { 8039, 10, -4 }, { 16417, 10, -4 }, { -23239, 10, -4 }, { -24582, 10, -4 }, { -24149, 10, -4 } }, z { { 3032, 10, -4 }, { 11734, 10, -4 }, { -5061, 10, -4 }, { 101, 10, -2 }, { 2759, 10, -4 }, { 4679, 10, -4 }, { -3753, 10, -4 }, { 1993, 10, -4 }, { -7616, 10, -4 }, { -7414, 10, -4 }, { -15499, 10, -4 }, { 4142, 10, -4 }, { 5619, 10, -4 }, { -5228, 10, -4 }, { 51, 10, -3 }, { -2192, 10, -4 }, { 12607, 10, -4 }, { -2729, 10, -4 }, { 14775, 10, -4 }, { -13747, 10, -4 }, { -1199, 10, -3 }, { -9928, 10, -4 }, { -17972, 10, -4 }, { -24877, 10, -4 }, { 8519, 10, -4 }, { -81, 10, -2 }, { 4914, 10, -4 }, { 18853, 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 "0412A21100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 474642, 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 { 25462, 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 { "10130415 120 18412547639041734809", "11132069 177 17989487424798999631", "11543360 7 16588595330575402199", "11578080 2 18042661997383653444", "12202030 40 17023753453973095611", "12251169 10 18202558505690011969", "12382932 28 18271800198941363458", "12553582 1 18413390960038924767", "12644460 14 18265908027918957929", "12932764 1 18336264634587179829", "13140716 1 18127971013091338483", "13172582 1 18202282502617713407", "13221675 6 18341341062492622943", "13538477 17 18265059041812405828", "13705890 14 16805326621240111315", "13760787 19 18113628906119734031", "14115302 16 17967537903853713710", "14144814 61 18342742905510916407", "14252887 29 18060146448172328142", "15076042 46 17981599373477740282", "15375462 189 18335417980279098179", "15848700 24 18060701701950465885", "16752209 62 18341899532884812421", "16945 1 18272654523839710469", "17804303 29 17913210850016449302", "19422 9 18187089412195472883", "20510252 161 17775008938342705745", "20559304 39 18410013225800285854", "20645476 183 18041856132648253559", "20645477 70 18271246152977399399", "20871998 184 18130217143073179597", "20871998 22 18201444648787064812", "21501502 16 17984978460757405063", "21501925 9 18271802449704699521", "22445834 79 18336823108884251619", "2255824 54 18191028000211481477", "232386 152 18411696595435267510", "23402539 116 17917419918235041597", "23419403 2 15905377488061833701", "23463225 33 18410857633687640207", "23552423 10 18121780792533403749", "23559900 14 18059584521069840452", "23598291 2 17897180030454469684", "2748010 2 18200591526864994389", "34934 24 18129099098661859149", "4072396 5 18270392781756951067", "465052 167 18338530741449124427", "53812654 25 18342734126413114701", "5902787 121 18340767168962576719", "7364860 26 17772757297221608200", "77492 1 18187374203013536724", "81228 2 18128267700483710417" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29473, 10, -2 }, { 638, 10, -2 }, { 187, 10, -2 }, { 107, 10, -2 }, { 321, 10, -2 }, { 57, 10, -2 }, { 7, 10, -2 }, { -208, 10, -2 }, { -57, 10, -2 }, { -9, 10, -2 }, { -36, 10, -2 }, { -99, 10, -2 }, { -2, 10, -1 }, { -62, 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 { 61858, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1698, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 7, 3, 15, 6, 5, 12, 16, 10, 2, 11, 8, 4, 13, 9, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.18", "10 -0.15", "12 -0.15", "13 0.57", "14 -0.15", "15 0.18", "2 -0.57", "21 0.15", "25 0.15", "26 0.15", "27 0.37", "28 0.37", "3 -0.84", "4 -0.8", "5 0.37", "6 0.14", "7 0.1", "8 -0.14", "9 0.43" } }, { 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 { 26, 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 { "5", "1 2 acceptor", "1 3 cation", "1 4 donor", "5 3 5 6 7 8 rings", "6 7 8 10 12 14 15 rings" } } }, count { heavy-atom 15, 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 3 } } }