PC-Compound ::= { id { id cid 19433 }, 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 }, element { cl, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14 }, aid2 { 12, 3, 7, 9, 15, 16, 7, 8, 17, 18, 19, 20, 15, 16, 21, 10, 11, 12, 22, 13, 23, 14, 14, 24, 25 }, order { single, double, single, single, triple, triple, single, single, single, single, single, single, single, single, single, double, 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, 23, 24, 25 }, conformers { { x { { 38374, 10, -4 }, { -2606, 10, -4 }, { 7319, 10, -4 }, { -33416, 10, -4 }, { -48544, 10, -4 }, { -26848, 10, -4 }, { -14827, 10, -4 }, { -28928, 10, -4 }, { 1879, 10, -3 }, { 22422, 10, -4 }, { 26451, 10, -4 }, { 33816, 10, -4 }, { 37843, 10, -4 }, { 41527, 10, -4 }, { -31458, 10, -4 }, { -39916, 10, -4 }, { -35851, 10, -4 }, { -25529, 10, -4 }, { -13965, 10, -4 }, { -16299, 10, -4 }, { -198, 10, -2 }, { 16376, 10, -4 }, { 23661, 10, -4 }, { 43848, 10, -4 }, { 50432, 10, -4 } }, y { { -27664, 10, -4 }, { 10142, 10, -4 }, { 10735, 10, -4 }, { -17725, 10, -4 }, { -2625, 10, -4 }, { 12786, 10, -4 }, { 14452, 10, -4 }, { -1597, 10, -4 }, { 6532, 10, -4 }, { -6903, 10, -4 }, { 15838, 10, -4 }, { -1107, 10, -3 }, { 11672, 10, -4 }, { -1781, 10, -4 }, { -10624, 10, -4 }, { -2169, 10, -4 }, { 1627, 10, -3 }, { 19478, 10, -4 }, { 25027, 10, -4 }, { 8745, 10, -4 }, { -4937, 10, -4 }, { -14099, 10, -4 }, { 2634, 10, -3 }, { 18904, 10, -4 }, { -4881, 10, -4 } }, z { { 1904, 10, -4 }, { -4092, 10, -4 }, { -11647, 10, -4 }, { -16807, 10, -4 }, { 21136, 10, -4 }, { -1602, 10, -4 }, { -10904, 10, -4 }, { 3565, 10, -4 }, { -4709, 10, -4 }, { -4844, 10, -4 }, { 225, 10, -3 }, { 2041, 10, -4 }, { 9134, 10, -4 }, { 9029, 10, -4 }, { -784, 10, -3 }, { 13386, 10, -4 }, { -6846, 10, -4 }, { 7013, 10, -4 }, { -13695, 10, -4 }, { -20151, 10, -4 }, { 8654, 10, -4 }, { -10318, 10, -4 }, { 2378, 10, -4 }, { 14575, 10, -4 }, { 14436, 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 "00004BE900000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 244208, 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 { 15223, 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 12540703629810798841", "11552529 35 17417235675610177687", "11615756 256 10015288196059922318", "12346177 29 17895740804003986525", "12363563 72 17313107462046577285", "12553582 1 18261119607297586621", "12633257 1 17846782871154747055", "13675066 3 18333454231427398209", "1420 369 17894639166472445683", "14251710 61 18040724627518679162", "14252887 29 18260268555618103520", "14289901 80 18342167886620681496", "14341114 328 17775005734207393152", "15239191 94 18408322164063493678", "15375462 189 18342179998291143689", "15537594 2 18411147934664233086", "19050596 39 18131350846930512560", "19107657 162 17894631448068191185", "193927 3 17530977877386786857", "19433438 48 18272928349601090191", "20645477 70 18188475947781785215", "20671657 53 16298103202685802284", "20681651 13 17988632026132565127", "20693207 138 15864362401494877985", "21065199 12 18409728430793146304", "212916 134 16558480686554222603", "21503847 285 16415204507265101064", "21673915 165 18341037623238121174", "21713013 43 15936415554557720851", "22646028 28 17313107462041205257", "231179 274 12607405481498587916", "23503953 91 17704073975641157619", "2838139 119 14547304758039031432", "316301 35 17967814899707309514", "5352402 22 18260558822144780491", "9882013 296 18059567057199980196" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31122, 10, -2 }, { 1017, 10, -2 }, { 214, 10, -2 }, { 143, 10, -2 }, { 326, 10, -2 }, { 96, 10, -2 }, { 3, 10, -1 }, { 371, 10, -2 }, { 42, 10, -1 }, { -172, 10, -2 }, { -41, 10, -2 }, { 189, 10, -2 }, { 19, 10, -2 }, { 2, 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 { 625946, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 179, 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 "2012.02.08" }, value ivec { 3, 26, 25, 76, 74, 17, 6, 8, 51, 28, 71, 59, 65, 61, 18, 73, 12, 62, 47, 7, 27, 46, 60, 35, 69, 24, 49, 63, 11, 68, 48, 55, 52, 72, 30, 58, 37, 29, 75, 36, 70, 23, 50, 41, 20, 38, 34, 15, 40, 31, 64, 19, 33, 57, 16, 1, 32, 56, 66, 22, 67, 5, 45, 4, 21, 54, 43, 53, 14, 44, 2, 9, 10, 13, 39, 42 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "19", "1 -0.18", "10 -0.15", "11 -0.15", "12 0.18", "13 -0.15", "14 -0.15", "15 0.36", "16 0.36", "2 -0.25", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "3 -0.18", "4 -0.56", "5 -0.56", "7 0.25", "8 0.4", "9 0.18" } }, { 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 { 4, 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 { "3", "1 4 acceptor", "1 5 acceptor", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 16, 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 } }