PC-Compounds ::= { { id { id cid 11427553 }, 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, 38, 39, 40, 41, 42, 43, 44, 45 }, element { o, n, n, n, n, c, c, c, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 17, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 10, 6, 7, 10, 8, 9, 34, 5, 19, 42, 18, 8, 26, 27, 9, 28, 29, 30, 31, 32, 33, 11, 12, 13, 15, 35, 16, 36, 15, 16, 20, 37, 38, 18, 19, 22, 21, 23, 21, 39, 40, 24, 41, 25, 43, 25, 44, 45 }, order { double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 20, ltop 14, lbottom 39, right 21, rtop 40, rbottom 18, parity opposite, type planar } }, 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, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { -4733, 10, -3 }, { -49755, 10, -4 }, { -6377, 10, -3 }, { 55578, 10, -4 }, { 42595, 10, -4 }, { -44107, 10, -4 }, { -64261, 10, -4 }, { -49151, 10, -4 }, { -68738, 10, -4 }, { -42604, 10, -4 }, { -28211, 10, -4 }, { -19098, 10, -4 }, { -23753, 10, -4 }, { -928, 10, -4 }, { -5434, 10, -4 }, { -10088, 10, -4 }, { 45905, 10, -4 }, { 36979, 10, -4 }, { 58237, 10, -4 }, { 13323, 10, -4 }, { 22759, 10, -4 }, { 45229, 10, -4 }, { 70181, 10, -4 }, { 57093, 10, -4 }, { 69346, 10, -4 }, { -47223, 10, -4 }, { -33188, 10, -4 }, { -67595, 10, -4 }, { -68773, 10, -4 }, { -449, 10, -2 }, { -45726, 10, -4 }, { -7968, 10, -3 }, { -65192, 10, -4 }, { -66752, 10, -4 }, { -22515, 10, -4 }, { -30813, 10, -4 }, { 129, 10, -3 }, { -6767, 10, -4 }, { 1635, 10, -3 }, { 19516, 10, -4 }, { 358, 10, -2 }, { 62173, 10, -4 }, { 79687, 10, -4 }, { 56745, 10, -4 }, { 78408, 10, -4 } }, y { { -1581, 10, -3 }, { 672, 10, -4 }, { 24156, 10, -4 }, { -12981, 10, -4 }, { -16413, 10, -4 }, { 9285, 10, -4 }, { 1651, 10, -4 }, { 23644, 10, -4 }, { 16185, 10, -4 }, { -859, 10, -3 }, { -10048, 10, -4 }, { -2182, 10, -4 }, { -19289, 10, -4 }, { -12813, 10, -4 }, { -3567, 10, -4 }, { -20673, 10, -4 }, { 4506, 10, -4 }, { -5764, 10, -4 }, { -542, 10, -4 }, { -14252, 10, -4 }, { -499, 10, -3 }, { 17328, 10, -4 }, { 656, 10, -3 }, { 2462, 10, -3 }, { 19307, 10, -4 }, { 5046, 10, -4 }, { 9243, 10, -4 }, { -4006, 10, -4 }, { -3042, 10, -4 }, { 28271, 10, -4 }, { 29518, 10, -4 }, { 16615, 10, -4 }, { 20472, 10, -4 }, { 33837, 10, -4 }, { 5014, 10, -4 }, { -25452, 10, -4 }, { 2604, 10, -4 }, { -27921, 10, -4 }, { -23543, 10, -4 }, { 4371, 10, -4 }, { 21633, 10, -4 }, { -19627, 10, -4 }, { 242, 10, -3 }, { 34556, 10, -4 }, { 25179, 10, -4 } }, z { { 15726, 10, -4 }, { -675, 10, -4 }, { -9136, 10, -4 }, { -8184, 10, -4 }, { -7823, 10, -4 }, { -11138, 10, -4 }, { 891, 10, -4 }, { -9766, 10, -4 }, { 2096, 10, -4 }, { 6958, 10, -4 }, { 4402, 10, -4 }, { 114, 10, -2 }, { -5012, 10, -4 }, { -455, 10, -4 }, { 8967, 10, -4 }, { -7445, 10, -4 }, { 848, 10, -4 }, { -2364, 10, -4 }, { -3123, 10, -4 }, { -3, 10, -1 }, { 7, 10, -4 }, { 6548, 10, -4 }, { -1728, 10, -4 }, { 8038, 10, -4 }, { 3967, 10, -4 }, { -20764, 10, -4 }, { -10956, 10, -4 }, { 9651, 10, -4 }, { -7938, 10, -4 }, { -771, 10, -4 }, { -18351, 10, -4 }, { 2237, 10, -4 }, { 11551, 10, -4 }, { -7975, 10, -4 }, { 18793, 10, -4 }, { -10515, 10, -4 }, { 1485, 10, -3 }, { -1484, 10, -3 }, { -7782, 10, -4 }, { 4471, 10, -4 }, { 9779, 10, -4 }, { -12034, 10, -4 }, { -4898, 10, -4 }, { 12432, 10, -4 }, { 5239, 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 "00AE5EE100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 603973, 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 { 45763, 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 { "10 15 18260831530945650778", "10066227 112 18413669114705209113", "10554248 39 17560807589320407382", "10763959 59 18410013256313839564", "10835480 77 18413389830172148058", "11393246 34 9511452321950319481", "11991303 11 17346589807563571383", "125118 31 18333735736722302036", "12633257 1 15430040980285761030", "12778500 126 17967801727516820640", "12838862 33 17703217508672754672", "13257819 101 18339920425145757615", "13402501 40 18410007728121399453", "13668630 136 9799421018470825512", "13690498 29 17273117219723788063", "13878862 14 18058996342557974428", "13911987 19 17775564222328025511", "14028597 1 15647325312852780752", "14251764 18 14345799369832660682", "14251764 30 7925908175415091469", "14556957 393 16773807990943873865", "14598715 104 18339911697435030488", "14739800 52 18041266665619318953", "14767858 380 16702583818034366731", "14931854 50 17704083914923734456", "14933364 13 18409451388095623107", "15183329 4 17989490718775230368", "16079462 125 18410289220446063178", "18222031 100 13398632762346163434", "18643901 69 11815895661583209761", "19377110 9 15285632188250591576", "19427546 20 17987794262644618543", "20157964 124 18202568363162481550", "20281389 69 18334294249335787195", "20511986 3 17917139607247371186", "21033648 29 18337663213541423168", "21150785 3 17704069625166477327", "21307412 95 11311475980864019009", "21424621 283 18113336397007926451", "21859007 373 18334854966243922804", "23559900 14 17417525925621623666", "23569914 2 17761723603600999116", "2838139 119 18337945693466498197", "2916195 48 18408322211155412843", "300161 21 18201719587525541010", "328310 630 18059868263531067393", "4073 2 18189057654691403122", "44249763 50 18271229629763431692", "465052 167 11314021375587238386", "504579 68 16343988005014529164", "504843 32 17703506692288093823", "5104073 3 17676482817821379747", "5385378 56 16950275175169874378", "5718773 13 9150301239654949349", "59682541 35 18113911434123198249", "6898599 12 17845367932986896982" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48869, 10, -2 }, { 2155, 10, -2 }, { 254, 10, -2 }, { 105, 10, -2 }, { 541, 10, -2 }, { 97, 10, -2 }, { 9, 10, -2 }, { 1433, 10, -2 }, { -88, 10, -2 }, { -65, 10, -2 }, { -35, 10, -2 }, { -81, 10, -2 }, { 1, 10, -2 }, { 262, 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 { 1070305, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2654, 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, 11, 9, 8, 7, 3, 6, 2, 4, 12, 10, 5, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.57", "10 0.54", "11 0.09", "12 -0.15", "13 -0.15", "14 0.03", "15 -0.15", "16 -0.15", "18 0.24", "19 -0.15", "2 -0.66", "20 -0.18", "21 -0.1", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.9", "34 0.36", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.3", "40 0.15", "41 0.15", "42 0.27", "43 0.15", "44 0.15", "45 0.15", "5 -0.71", "6 0.3", "7 0.3", "8 0.27", "9 0.27" } }, { 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 { 52, 10, -1 } }, { 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 3 cation", "1 3 donor", "1 4 donor", "1 5 acceptor", "5 4 5 17 18 19 rings", "6 11 12 13 14 15 16 rings", "6 17 19 22 23 24 25 rings", "6 2 3 6 7 8 9 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }