PC-Compounds ::= { { id { id cid 31157 }, 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 }, element { f, f, f, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 10, 12, 12, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24 }, aid2 { 21, 21, 21, 11, 13, 8, 11, 14, 9, 13, 18, 9, 12, 15, 11, 13, 25, 26, 16, 27, 19, 20, 17, 28, 17, 21, 29, 30, 31, 32, 22, 33, 23, 34, 24, 35, 24, 36, 37 }, order { single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, 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, 30, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { 39526, 10, -4 }, { 4747, 10, -3 }, { 40334, 10, -4 }, { -33659, 10, -4 }, { -3737, 10, -3 }, { -11372, 10, -4 }, { -15048, 10, -4 }, { -576, 10, -4 }, { -2297, 10, -4 }, { -24688, 10, -4 }, { -23733, 10, -4 }, { 12624, 10, -4 }, { -26433, 10, -4 }, { -9107, 10, -4 }, { 9291, 10, -4 }, { 23818, 10, -4 }, { 22148, 10, -4 }, { -15904, 10, -4 }, { -574, 10, -4 }, { -15488, 10, -4 }, { 37491, 10, -4 }, { 1609, 10, -4 }, { -13306, 10, -4 }, { -4757, 10, -4 }, { -33466, 10, -4 }, { -16079, 10, -4 }, { 14328, 10, -4 }, { 8539, 10, -4 }, { 30663, 10, -4 }, { -26219, 10, -4 }, { -9724, 10, -4 }, { -12749, 10, -4 }, { 4136, 10, -4 }, { -21675, 10, -4 }, { 8165, 10, -4 }, { -18141, 10, -4 }, { -3052, 10, -4 } }, y { { -641, 10, -4 }, { 11637, 10, -4 }, { -8458, 10, -4 }, { -8376, 10, -4 }, { 2748, 10, -3 }, { -4697, 10, -4 }, { 24152, 10, -4 }, { 4687, 10, -4 }, { 17985, 10, -4 }, { 13078, 10, -4 }, { -1107, 10, -4 }, { 139, 10, -4 }, { 22176, 10, -4 }, { -18412, 10, -4 }, { 25676, 10, -4 }, { 8053, 10, -4 }, { 20809, 10, -4 }, { 34023, 10, -4 }, { -21176, 10, -4 }, { -28692, 10, -4 }, { 2782, 10, -4 }, { -34409, 10, -4 }, { -41925, 10, -4 }, { -44784, 10, -4 }, { 1401, 10, -3 }, { 15957, 10, -4 }, { -9724, 10, -4 }, { 35902, 10, -4 }, { 27227, 10, -4 }, { 3497, 10, -3 }, { 30977, 10, -4 }, { 4378, 10, -3 }, { -13431, 10, -4 }, { -27064, 10, -4 }, { -36634, 10, -4 }, { -50017, 10, -4 }, { -55088, 10, -4 } }, z { { 17093, 10, -4 }, { 1077, 10, -4 }, { -3183, 10, -4 }, { 9687, 10, -4 }, { -251, 10, -4 }, { 3388, 10, -4 }, { -601, 10, -3 }, { 1232, 10, -4 }, { -343, 10, -3 }, { 13604, 10, -4 }, { 8865, 10, -4 }, { 3753, 10, -4 }, { 1813, 10, -4 }, { -578, 10, -4 }, { -608, 10, -3 }, { 1289, 10, -4 }, { -3761, 10, -4 }, { -16781, 10, -4 }, { -11197, 10, -4 }, { 626, 10, -3 }, { 4025, 10, -4 }, { -15028, 10, -4 }, { 2427, 10, -4 }, { -8216, 10, -4 }, { 2011, 10, -3 }, { 19715, 10, -4 }, { 8063, 10, -4 }, { -9713, 10, -4 }, { -5833, 10, -4 }, { -20319, 10, -4 }, { -25286, 10, -4 }, { -12958, 10, -4 }, { -1718, 10, -3 }, { 15019, 10, -4 }, { -23397, 10, -4 }, { 7823, 10, -4 }, { -11196, 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 "000079B500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1063519, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 30458, 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 { "11014199 57 17834117820506557374", "11387372 6 12362652016372578597", "11524674 6 17914878869680920942", "11578080 2 15653250361781259902", "12422481 6 18267049231200172827", "12553582 1 17404867441387689118", "13004483 165 18051118495635704059", "13140716 1 18051413169089015994", "133893 2 17552077290701707433", "13931106 250 18192967478704060372", "15042514 8 18196098965129780651", "15230672 131 18265343799120674702", "16728300 4 17606378978620891346", "16945 1 18335426802104818905", "19591789 44 18267028262790290958", "20028762 73 18343299284760474263", "20291156 8 17691690412543356814", "20775438 99 16111437190179180063", "21033648 29 18201708544779878928", "21421861 104 17113255001728145179", "22182313 1 17465392915440296965", "23419403 2 16111443189641044419", "23559900 14 15096757673084832619", "23728640 28 18411411838955973330", "238918 7 18052246311557006834", "257057 1 17691682702939657161", "2748010 2 18121239596631456579", "3027735 51 18342160156059136295", "3298306 158 17978793402877332446", "34934 24 17904202881645784801", "352729 6 18340219586628773105", "532947 4 17909552757339674446", "59755656 215 18050572841916737749", "6992083 37 18194133029695998419", "7097593 13 17474396154186259331", "7471813 234 16832624458437328759", "81228 2 18196070356257059242", "90525 40 18409451388122061952", "9862522 239 18337660928143911944" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 45039, 10, -2 }, { 572, 10, -2 }, { 552, 10, -2 }, { 123, 10, -2 }, { 269, 10, -2 }, { 277, 10, -2 }, { 12, 10, -2 }, { -588, 10, -2 }, { 31, 10, -2 }, { -243, 10, -2 }, { 7, 10, -2 }, { 1, 10, -1 }, { 12, 10, -2 }, { -224, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 989096, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2426, 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 { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "32", "1 -0.34", "10 0.12", "11 0.57", "12 -0.15", "13 0.57", "14 0.12", "15 -0.15", "16 -0.14", "17 -0.15", "18 0.3", "19 -0.15", "2 -0.34", "20 -0.15", "21 1.16", "22 -0.15", "23 -0.15", "24 -0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.34", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "5 -0.57", "6 -0.29", "7 -0.48", "8 0.12", "9 0.12" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 26, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "6", "1 10 anion", "1 4 acceptor", "1 5 acceptor", "6 14 19 20 22 23 24 rings", "6 8 9 12 15 16 17 rings", "7 6 7 8 9 10 11 13 rings" } } }, count { heavy-atom 24, 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 } } }