PC-Compounds ::= { { id { id cid 60860 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { i, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11 }, aid2 { 9, 6, 12, 12, 19, 20, 12, 21, 22, 6, 7, 8, 13, 14, 9, 15, 10, 16, 11, 11, 17, 18 }, order { single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -38502, 10, -4 }, { 19179, 10, -4 }, { 40541, 10, -4 }, { 38438, 10, -4 }, { -3662, 10, -4 }, { 10634, 10, -4 }, { -12285, 10, -4 }, { -8404, 10, -4 }, { -25648, 10, -4 }, { -21767, 10, -4 }, { -3039, 10, -3 }, { 31865, 10, -4 }, { 11345, 10, -4 }, { 14083, 10, -4 }, { -8502, 10, -4 }, { -1785, 10, -4 }, { -25457, 10, -4 }, { -40766, 10, -4 }, { 37187, 10, -4 }, { 50516, 10, -4 }, { 48504, 10, -4 }, { 33562, 10, -4 } }, y { { 22131, 10, -4 }, { 129, 10, -3 }, { 5119, 10, -4 }, { 1397, 10, -4 }, { -3396, 10, -4 }, { -154, 10, -3 }, { 7564, 10, -4 }, { -16104, 10, -4 }, { 5815, 10, -4 }, { -17853, 10, -4 }, { -6893, 10, -4 }, { 2469, 10, -4 }, { 6657, 10, -4 }, { -10606, 10, -4 }, { 17443, 10, -4 }, { -24722, 10, -4 }, { -27747, 10, -4 }, { -848, 10, -3 }, { 6181, 10, -4 }, { 6075, 10, -4 }, { 252, 10, -3 }, { -491, 10, -4 } }, z { { -698, 10, -4 }, { -4052, 10, -4 }, { -12084, 10, -4 }, { 10305, 10, -4 }, { 3715, 10, -4 }, { 7546, 10, -4 }, { 3377, 10, -4 }, { 461, 10, -4 }, { -215, 10, -4 }, { -3132, 10, -4 }, { -347, 10, -3 }, { -1751, 10, -4 }, { 14822, 10, -4 }, { 12701, 10, -4 }, { 5909, 10, -4 }, { 662, 10, -4 }, { -5672, 10, -4 }, { -6296, 10, -4 }, { -21597, 10, -4 }, { -10523, 10, -4 }, { 1088, 10, -3 }, { 18989, 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 "0000EDBC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 328076, 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 { 25427, 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 { "10726558 24 18270966730720586991", "12138202 97 18131349687711264695", "12186901 62 18342184366510039791", "12932764 1 18343022224419494938", "13024252 1 17894629296896347755", "13296908 3 17203614813071688774", "14123255 52 18266456508365019833", "14325111 11 18410854339147069835", "14897335 6 18339073775169163083", "15775835 57 18260268508115019653", "1741750 31 18341328886434457649", "17834072 32 18408889503537477093", "18186145 218 17847065471402190680", "20279233 1 17418373606099814742", "20645477 56 18413389821756644089", "20645477 70 16271933683905088260", "20711983 171 18335140877731848316", "20871999 31 18343580763631361829", "21524375 3 18263076613921101833", "22926399 65 18341611490697598593", "23402539 116 18272357647078777204", "23557571 272 18201168718618603109", "23559900 14 18060136510461744834", "2748010 2 17837189843236093187", "573450 72 18335686248626934858", "6333449 129 18272930531491689369", "6430166 295 18336823087393551777", "77492 1 17894620470353270410" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24395, 10, -2 }, { 76, 10, -1 }, { 188, 10, -2 }, { 89, 10, -2 }, { 541, 10, -2 }, { 18, 10, -2 }, { 3, 10, -2 }, { -427, 10, -2 }, { 1, 10, 0 }, { -246, 10, -2 }, { 17, 10, -2 }, { 59, 10, -2 }, { -12, 10, -2 }, { -33, 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 { 478091, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1499, 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 "2012.02.08" }, value ivec { 1, 14, 4, 11, 8, 7, 6, 3, 12, 2, 13, 5, 10, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.08", "10 -0.15", "11 -0.15", "12 0.55", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.4", "2 -0.7", "20 0.4", "21 0.4", "22 0.4", "3 -0.85", "4 -0.85", "5 -0.14", "6 0.39", "7 -0.15", "8 -0.15", "9 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 { 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 { "5", "1 1 hydrophobe", "1 3 donor", "1 4 donor", "4 2 3 4 12 cation", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 12, 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 } } }