PC-Compounds ::= { { id { id cid 622545 }, 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 }, element { o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 3, 7, 14, 40, 4, 8, 9, 5, 10, 6, 11, 7, 14, 12, 22, 23, 24, 25, 26, 27, 18, 28, 15, 29, 13, 30, 16, 17, 16, 18, 20, 31, 19, 32, 33, 34, 21, 35, 36, 37, 38, 39, 41, 42, 43 }, order { single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 2763, 10, -4 }, { 302, 10, -3 }, { -11149, 10, -4 }, { -19524, 10, -4 }, { -13082, 10, -4 }, { 1489, 10, -4 }, { 8727, 10, -4 }, { -15954, 10, -4 }, { -11707, 10, -4 }, { -335, 10, -2 }, { -20889, 10, -4 }, { 22658, 10, -4 }, { 29622, 10, -4 }, { 8754, 10, -4 }, { -34719, 10, -4 }, { 22663, 10, -4 }, { 44449, 10, -4 }, { -41031, 10, -4 }, { 51697, 10, -4 }, { -42721, 10, -4 }, { 48433, 10, -4 }, { -25924, 10, -4 }, { -16125, 10, -4 }, { -907, 10, -3 }, { -7906, 10, -4 }, { -21922, 10, -4 }, { -5407, 10, -4 }, { -38742, 10, -4 }, { -1654, 10, -3 }, { 27949, 10, -4 }, { 28131, 10, -4 }, { 47605, 10, -4 }, { 47616, 10, -4 }, { -51798, 10, -4 }, { 49116, 10, -4 }, { 62503, 10, -4 }, { -53275, 10, -4 }, { -39081, 10, -4 }, { -42058, 10, -4 }, { 9846, 10, -4 }, { 50014, 10, -4 }, { 38156, 10, -4 }, { 5499, 10, -3 } }, y { { -19871, 10, -4 }, { 28006, 10, -4 }, { -21335, 10, -4 }, { -875, 10, -3 }, { 3804, 10, -4 }, { 4118, 10, -4 }, { -7849, 10, -4 }, { -33097, 10, -4 }, { -25555, 10, -4 }, { -9363, 10, -4 }, { 15364, 10, -4 }, { -8114, 10, -4 }, { 3621, 10, -4 }, { 15827, 10, -4 }, { 14578, 10, -4 }, { 15582, 10, -4 }, { 3356, 10, -4 }, { 2222, 10, -4 }, { 5635, 10, -4 }, { 27, 10, -1 }, { -5181, 10, -4 }, { -36659, 10, -4 }, { -30275, 10, -4 }, { -41599, 10, -4 }, { -17639, 10, -4 }, { -27911, 10, -4 }, { -34347, 10, -4 }, { -18872, 10, -4 }, { 2526, 10, -3 }, { -17568, 10, -4 }, { 24719, 10, -4 }, { 1105, 10, -3 }, { -6196, 10, -4 }, { 1429, 10, -4 }, { 15448, 10, -4 }, { 5659, 10, -4 }, { 25435, 10, -4 }, { 35079, 10, -4 }, { 30219, 10, -4 }, { 34683, 10, -4 }, { -15189, 10, -4 }, { -4414, 10, -4 }, { -4125, 10, -4 } }, z { { -191, 10, -3 }, { 6802, 10, -4 }, { 1783, 10, -4 }, { -37, 10, -3 }, { -237, 10, -4 }, { 1753, 10, -4 }, { 765, 10, -4 }, { -6924, 10, -4 }, { 16569, 10, -4 }, { -1886, 10, -4 }, { -2105, 10, -4 }, { 2033, 10, -4 }, { 47, 10, -2 }, { 455, 10, -3 }, { -3808, 10, -4 }, { 6019, 10, -4 }, { 6204, 10, -4 }, { -3637, 10, -4 }, { -7138, 10, -4 }, { -5853, 10, -4 }, { -17312, 10, -4 }, { -4153, 10, -4 }, { -17521, 10, -4 }, { -6103, 10, -4 }, { 23134, 10, -4 }, { 19753, 10, -4 }, { 18355, 10, -4 }, { -164, 10, -3 }, { -2805, 10, -4 }, { 108, 10, -3 }, { 8255, 10, -4 }, { 13366, 10, -4 }, { 10591, 10, -4 }, { -4869, 10, -4 }, { -11294, 10, -4 }, { -5289, 10, -4 }, { -3377, 10, -4 }, { 586, 10, -4 }, { -16294, 10, -4 }, { 8619, 10, -4 }, { -13173, 10, -4 }, { -20975, 10, -4 }, { -26023, 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 "00097FD100000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 717307, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35569, 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 { "10382601 240 17826798036503164033", "10411042 1 17761208113099203323", "10693767 8 17701241543662785247", "10759866 29 17968376745721649210", "107951 10 18041290893335247722", "10967382 1 18339634560416836763", "12011746 2 18410006654690077911", "12236239 1 17822007610765230328", "12390115 104 18269285586206173633", "12403259 226 18054221300670053027", "12403259 415 18343015614380735713", "12403814 3 17313097544882591308", "12788726 201 18129664076415032904", "13140716 1 18049161365349661171", "13464514 151 18268147569906048715", "13544592 145 18201721739203630764", "13583140 156 14476422464047296562", "14115302 16 18335146409924395988", "14251757 5 18337402599189376524", "14790565 3 18124602985178887953", "15042514 8 18192995044405962075", "15099037 51 18341894103808656364", "15196674 1 18338510850621542195", "15375358 24 18201996651449071148", "16752209 62 18337662100670042243", "16945 1 18268132314277438259", "17349148 13 13686303491289771988", "17804303 29 18338517559349947985", "18186145 218 18202281390200227777", "19591789 44 18410851032291537075", "200 152 15769780147725516662", "20602899 9 16702303459623001358", "20645476 183 17967821551983480502", "20645477 70 17203618077689933078", "20871999 31 18408887356116450500", "21267235 1 18411984697541234443", "21279426 13 18269276755642227766", "21524375 3 18335130978185801579", "22182313 1 18270137750182251783", "23175994 123 17489872664978386873", "2334 1 18338791222139875923", "23366157 5 17680142971813677643", "23402539 116 18271513239328494972", "23419403 2 15041958305180469763", "23493267 7 18114183046789094658", "23558518 356 18045772644342118417", "23559900 14 18344149181668884060", "238 59 17107017000197255965", "25 1 18338507535239202989", "2748010 2 17834388304297655323", "293599 30 18337954493554092757", "3004659 81 18262238812363530510", "3084891 72 18341605954526731280", "335352 9 18411976979184278037", "34934 24 18410564094474894914", "350125 39 18409168831520734153", "3759504 43 17967256385916624915", "394222 165 17826226294487651865", "4058900 60 17899425181690656345", "5104073 3 18337103484312126177", "559249 180 18335133151703218562", "59755656 215 18412258429166684055", "70251023 43 17980195619146954034", "7364860 26 17979626837117846903", "81228 2 17829310725594223473", "8809292 202 18336543940267802387", "9709674 26 18198900503592678652" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42043, 10, -2 }, { 864, 10, -2 }, { 312, 10, -2 }, { 105, 10, -2 }, { 693, 10, -2 }, { 95, 10, -2 }, { 5, 10, -2 }, { -341, 10, -2 }, { 296, 10, -2 }, { -306, 10, -2 }, { -2, 10, -1 }, { 71, 10, -2 }, { 32, 10, -2 }, { 79, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 913756, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2314, 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 { 3, 1, 5, 2, 6, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.36", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.14", "14 0.08", "15 -0.14", "16 -0.15", "17 0.14", "18 -0.15", "2 -0.53", "20 0.14", "28 0.15", "29 0.15", "3 0.42", "30 0.15", "31 0.15", "34 0.15", "4 -0.14", "40 0.45", "7 0.08" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 24, 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 { "7", "1 1 acceptor", "1 2 donor", "1 21 hydrophobe", "3 3 8 9 hydrophobe", "6 1 3 4 5 6 7 rings", "6 4 5 10 11 15 18 rings", "6 6 7 12 13 14 16 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }