PC-Compound ::= { id { id cid 74900 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14 }, aid2 { 7, 10, 8, 11, 7, 8, 6, 7, 8, 15, 9, 16, 17, 14, 18, 12, 19, 20, 13, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 22742, 10, -4 }, { -24382, 10, -4 }, { 12402, 10, -4 }, { -1443, 10, -3 }, { -783, 10, -4 }, { -248, 10, -4 }, { 1194, 10, -3 }, { -13714, 10, -4 }, { 144, 10, -4 }, { 35458, 10, -4 }, { -37278, 10, -4 }, { 46282, 10, -4 }, { -47929, 10, -4 }, { 9796, 10, -4 }, { -1066, 10, -4 }, { 8401, 10, -4 }, { -9051, 10, -4 }, { -8068, 10, -4 }, { 35574, 10, -4 }, { 37168, 10, -4 }, { -38385, 10, -4 }, { -3826, 10, -3 }, { 56161, 10, -4 }, { 46164, 10, -4 }, { 44604, 10, -4 }, { -57937, 10, -4 }, { -46839, 10, -4 }, { -46956, 10, -4 }, { 9442, 10, -4 }, { 18167, 10, -4 } }, y { { 4066, 10, -4 }, { 2227, 10, -4 }, { 12785, 10, -4 }, { 1178, 10, -3 }, { 2295, 10, -4 }, { -12872, 10, -4 }, { 7074, 10, -4 }, { 612, 10, -3 }, { -2112, 10, -3 }, { 8078, 10, -4 }, { 5183, 10, -4 }, { 4046, 10, -4 }, { 269, 10, -4 }, { -29932, 10, -4 }, { 7631, 10, -4 }, { -15239, 10, -4 }, { -16001, 10, -4 }, { -20006, 10, -4 }, { 18947, 10, -4 }, { 3162, 10, -4 }, { 149, 10, -4 }, { 16005, 10, -4 }, { 6961, 10, -4 }, { -6782, 10, -4 }, { 874, 10, -3 }, { 2366, 10, -4 }, { 508, 10, -3 }, { -10513, 10, -4 }, { -35682, 10, -4 }, { -31547, 10, -4 } }, z { { -5748, 10, -4 }, { -5342, 10, -4 }, { 12893, 10, -4 }, { 13101, 10, -4 }, { -481, 10, -3 }, { -7414, 10, -4 }, { 2081, 10, -4 }, { 2278, 10, -4 }, { 516, 10, -3 }, { -546, 10, -4 }, { 118, 10, -4 }, { -10331, 10, -4 }, { -9453, 10, -4 }, { 8012, 10, -4 }, { -14418, 10, -4 }, { -13741, 10, -4 }, { -13164, 10, -4 }, { 1219, 10, -3 }, { 835, 10, -4 }, { 9096, 10, -4 }, { 9787, 10, -4 }, { 1512, 10, -4 }, { -6658, 10, -4 }, { -11956, 10, -4 }, { -20081, 10, -4 }, { -5579, 10, -4 }, { -19229, 10, -4 }, { -11092, 10, -4 }, { 17201, 10, -4 }, { 1312, 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 "0001249400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 122203, 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 { 20304, 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 { "10465860 250 11743843546937075517", "10922049 32 18335988643956820679", "12119455 92 17603581941414457060", "12592029 89 18040431058309838458", "14251717 144 18263638485368525699", "14911166 2 18272654571131966468", "14993402 34 18261114101318564900", "15048467 5 13262397773731713756", "15775835 57 18410854364937914247", "15852999 172 17748835102793142739", "16945 1 17775012309628080604", "18186145 218 18271231820334188581", "187816 3 18272938236610537220", "19021347 11 18409445847651264227", "200 152 13686307863518928676", "20645476 183 18041284382433254454", "20645477 56 18188772881068818356", "20645477 70 18266167341550048047", "20871999 31 18191592067299251790", "21501502 16 18122340177811850585", "21524375 3 18413392042206964660", "22713019 99 17918277571052567428", "23402539 116 17489588943739184796", "23419403 2 16985187074148572883", "23526113 38 18059868246546077614", "23557571 272 16950002518072037229", "23559900 14 18272373127021905892", "3071541 37 18261390005569659615", "3250762 1 17392463412316471284", "366044 4 18335139816933052190", "3759504 43 18041283274073391574", "449060 50 13840263693089429981", "528862 383 18115300069151835298", "633830 44 18272925063877457149", "7495541 125 12247102182924233509", "81228 2 17615676771120496643", "81539 233 17967809418722137191" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 26464, 10, -2 }, { 725, 10, -2 }, { 21, 10, -1 }, { 11, 10, -1 }, { 18, 10, -1 }, { 258, 10, -2 }, { 12, 10, -2 }, { -308, 10, -2 }, { -301, 10, -2 }, { -91, 10, -2 }, { 7, 10, -1 }, { -4, 10, -2 }, { -14, 10, -2 }, { -32, 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 { 502971, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1626, 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, 44, 40, 75, 30, 15, 66, 82, 14, 39, 55, 76, 59, 79, 46, 72, 64, 13, 58, 17, 18, 27, 78, 3, 49, 60, 81, 10, 73, 69, 62, 48, 23, 65, 2, 63, 83, 4, 57, 42, 24, 26, 43, 67, 53, 11, 70, 19, 9, 33, 51, 74, 38, 71, 37, 32, 25, 61, 36, 77, 52, 34, 6, 45, 47, 28, 54, 21, 41, 22, 5, 20, 8, 80, 31, 29, 35, 50, 68, 16, 12, 7, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "15", "1 -0.43", "10 0.28", "11 0.28", "14 -0.3", "18 0.15", "2 -0.43", "29 0.15", "3 -0.57", "30 0.15", "4 -0.57", "5 0.12", "6 0.14", "7 0.66", "8 0.66", "9 -0.29" } }, { 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 { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "4", "1 14 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 anion" } } }, count { heavy-atom 14, 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 1 } }