PC-Compounds ::= { { id { id cid 10778216 }, 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 }, element { o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 10, 10, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 11, 6, 6, 7, 11, 21, 8, 9, 14, 8, 13, 12, 10, 11, 16, 17, 14, 22, 15, 23, 15, 24, 18, 25, 19, 26, 20, 27, 20, 28, 29 }, order { double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -21131, 10, -4 }, { 56679, 10, -4 }, { 42732, 10, -4 }, { 1683, 10, -4 }, { -293, 10, -3 }, { 45012, 10, -4 }, { 1256, 10, -3 }, { 10099, 10, -4 }, { -13086, 10, -4 }, { -2673, 10, -3 }, { -11334, 10, -4 }, { 20975, 10, -4 }, { 25594, 10, -4 }, { 34047, 10, -4 }, { 36349, 10, -4 }, { -3323, 10, -3 }, { -32987, 10, -4 }, { -46081, 10, -4 }, { -45838, 10, -4 }, { -52384, 10, -4 }, { 3491, 10, -4 }, { 18952, 10, -4 }, { 27458, 10, -4 }, { 46388, 10, -4 }, { -28401, 10, -4 }, { -27968, 10, -4 }, { -51178, 10, -4 }, { -50749, 10, -4 }, { -6239, 10, -3 } }, y { { 25436, 10, -4 }, { -817, 10, -3 }, { -2511, 10, -3 }, { 22617, 10, -4 }, { -5027, 10, -4 }, { -12776, 10, -4 }, { 1385, 10, -3 }, { 128, 10, -4 }, { 3059, 10, -4 }, { -2693, 10, -4 }, { 18162, 10, -4 }, { -8661, 10, -4 }, { 18852, 10, -4 }, { -3753, 10, -4 }, { 9992, 10, -4 }, { -5461, 10, -4 }, { -531, 10, -3 }, { -10882, 10, -4 }, { -10733, 10, -4 }, { -13518, 10, -4 }, { 32612, 10, -4 }, { -1935, 10, -3 }, { 29552, 10, -4 }, { 14155, 10, -4 }, { -3439, 10, -4 }, { -3172, 10, -4 }, { -13051, 10, -4 }, { -12785, 10, -4 }, { -17739, 10, -4 } }, z { { -1052, 10, -4 }, { 178, 10, -4 }, { -472, 10, -4 }, { 251, 10, -4 }, { -308, 10, -4 }, { -98, 10, -4 }, { 269, 10, -4 }, { -143, 10, -4 }, { -161, 10, -4 }, { 13, 10, -4 }, { -276, 10, -4 }, { -263, 10, -4 }, { 562, 10, -4 }, { 22, 10, -4 }, { 441, 10, -4 }, { -11985, 10, -4 }, { 12173, 10, -4 }, { -11823, 10, -4 }, { 12335, 10, -4 }, { 336, 10, -4 }, { 344, 10, -4 }, { -564, 10, -4 }, { 861, 10, -4 }, { 671, 10, -4 }, { -21509, 10, -4 }, { 21572, 10, -4 }, { -21164, 10, -4 }, { 21802, 10, -4 }, { 463, 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 "00A4766800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 659515, 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 { 45785, 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 { "11543360 7 15502380057721262863", "11796584 16 17458619055881013723", "11806522 49 18408603648004529198", "12032990 46 18408042918006101800", "12236239 1 17846501491368845959", "12363563 72 18335990817326154555", "12596602 18 16773795917964760570", "12633257 1 16558752347135009899", "12760667 363 18410855434464236467", "13134695 92 18269835479411737149", "13140716 1 17764868395892404960", "13288520 33 18411702062622589175", "13544653 18 18408605885382011541", "13583140 156 14979954718750492171", "13760787 5 18411420656597535373", "13862211 1 18410570695481387170", "13955234 65 18268991071666658656", "14790565 3 17400086764656455052", "15188451 53 16343409713928531199", "15196674 1 18410855455860016488", "17357779 13 18261098704182568821", "17492 89 18267584603063688182", "17870717 6 17095241432590585955", "1813 80 18271259269227396245", "18186145 218 17385719218819584625", "18222031 100 18342446062967413715", "193927 3 18335991895510827282", "19784866 140 18187079546856184227", "200 152 18341890805505868509", "20028762 73 18131064973992590422", "20281475 54 18271806882058116989", "20645477 70 18334288811928464834", "21033650 10 14274572873758103510", "21267235 1 18411989052981061502", "221490 88 18408886235172495860", "22182313 1 18264183929193770588", "23175994 123 18113900507246147621", "23402539 116 18411698768593747615", "23559900 14 17967810591205757681", "25147074 1 18339942453521886704", "2871803 45 18187078459891653145", "312423 11 18337122206264823380", "314194 84 18341333382896159075", "34797466 226 16443353129932534159", "465052 167 18342464784672049391", "5104073 3 18269549456275170216", "5281201 14 17821726165030488405", "573450 72 17132120169182523427", "602551 16 15195000625910044079", "76465 3 18411413973828954162", "7970288 3 18411416224176422903", "83771 10 18342458157674362593", "9709674 26 18334858337413350545" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37904, 10, -2 }, { 1115, 10, -2 }, { 223, 10, -2 }, { 91, 10, -2 }, { 79, 10, -2 }, { 78, 10, -2 }, { 2, 10, -2 }, { -732, 10, -2 }, { 9, 10, -2 }, { 142, 10, -2 }, { -3, 10, -2 }, { -127, 10, -2 }, { -2, 10, -1 }, { 8, 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 { 841023, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 201, 10, 0 } } } } }, 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, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.57", "10 0.09", "11 0.63", "12 -0.15", "13 -0.15", "14 0.13", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.52", "20 -0.15", "21 0.37", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.52", "4 -0.55", "5 -0.63", "6 0.91", "7 0.12", "8 0.18", "9 0.36" } }, { 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 { 2, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "6 10 16 17 18 19 20 rings", "6 4 5 7 8 9 11 rings", "6 7 8 12 13 14 15 rings" } } }, count { heavy-atom 20, 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 2 } } }