PC-Compounds ::= { { id { id cid 69859163 }, 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 }, element { br, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18 }, aid2 { 9, 3, 5, 7, 8, 5, 11, 12, 14, 7, 9, 13, 19, 10, 20, 10, 21, 15, 22, 16, 23, 24, 25, 26, 18, 27, 17, 28, 17, 29, 30, 31, 32, 33 }, order { single, single, single, double, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 5, ltop 2, lbottom 4, right 14, rtop 18, rbottom 27, parity any, 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 }, conformers { { x { { -47832, 10, -4 }, { 2261, 10, -4 }, { -9019, 10, -4 }, { 1844, 10, -3 }, { 13147, 10, -4 }, { -26868, 10, -4 }, { -15313, 10, -4 }, { -14277, 10, -4 }, { -32127, 10, -4 }, { -25832, 10, -4 }, { 18475, 10, -4 }, { 2348, 10, -3 }, { -33286, 10, -4 }, { 18278, 10, -4 }, { 23552, 10, -4 }, { 28556, 10, -4 }, { 28593, 10, -4 }, { 2977, 10, -3 }, { -11278, 10, -4 }, { -9414, 10, -4 }, { -29782, 10, -4 }, { 14481, 10, -4 }, { 23538, 10, -4 }, { -43457, 10, -4 }, { -33541, 10, -4 }, { -27778, 10, -4 }, { 13625, 10, -4 }, { 23552, 10, -4 }, { 32481, 10, -4 }, { 32539, 10, -4 }, { 26117, 10, -4 }, { 36164, 10, -4 }, { 36154, 10, -4 } }, y { { 14781, 10, -4 }, { -12707, 10, -4 }, { -66, 10, -2 }, { 7, 10, -4 }, { -12847, 10, -4 }, { -4979, 10, -4 }, { -11254, 10, -4 }, { 433, 10, -3 }, { 595, 10, -3 }, { 10606, 10, -4 }, { 3379, 10, -4 }, { 8961, 10, -4 }, { -10329, 10, -4 }, { -24634, 10, -4 }, { 15707, 10, -4 }, { 21288, 10, -4 }, { 24661, 10, -4 }, { -26321, 10, -4 }, { -19849, 10, -4 }, { 8004, 10, -4 }, { 19108, 10, -4 }, { -3388, 10, -4 }, { 6485, 10, -4 }, { -13796, 10, -4 }, { -2683, 10, -4 }, { -18879, 10, -4 }, { -33826, 10, -4 }, { 18347, 10, -4 }, { 28261, 10, -4 }, { 34263, 10, -4 }, { -2907, 10, -3 }, { -34458, 10, -4 }, { -17495, 10, -4 } }, z { { -5654, 10, -4 }, { 14121, 10, -4 }, { 9577, 10, -4 }, { 1191, 10, -4 }, { 5468, 10, -4 }, { -6623, 10, -4 }, { -1967, 10, -4 }, { 16466, 10, -4 }, { 266, 10, -4 }, { 1181, 10, -3 }, { -12343, 10, -4 }, { 10623, 10, -4 }, { -19015, 10, -4 }, { 1216, 10, -4 }, { -16447, 10, -4 }, { 6521, 10, -4 }, { -7014, 10, -4 }, { -8198, 10, -4 }, { -7265, 10, -4 }, { 25462, 10, -4 }, { 17313, 10, -4 }, { -1986, 10, -3 }, { 21211, 10, -4 }, { -16916, 10, -4 }, { -2685, 10, -3 }, { -23094, 10, -4 }, { 4716, 10, -4 }, { -26982, 10, -4 }, { 13864, 10, -4 }, { -10206, 10, -4 }, { -18138, 10, -4 }, { -4607, 10, -4 }, { -9046, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0429F75B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 597989, 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 { 25372, 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 { "10165383 225 17323857447513664840", "104564 63 17470458326500528258", "10498660 4 17845934134388907149", "10871710 139 14748946045870241303", "11640471 11 18262789795551342261", "12173636 292 18334855026837714007", "12633257 1 15068619439414949301", "13134695 92 18116428146738991614", "14115302 16 17631441281493458343", "14181834 199 18409721847019536818", "14250199 8 18337394846498697585", "14713325 29 16162209214102417030", "15238133 3 16735231479280007149", "15276787 5 14491290060008610056", "15342168 16 18040441022824018677", "15852999 172 18115859883715677578", "16945 1 18127690641578305675", "17980427 23 18053347051291923706", "1813 80 17980772536682006374", "18186145 218 17894906283589945063", "18981168 100 17896342326826207387", "192875 21 18193538168178317952", "19765921 60 18335411422206662619", "20645476 183 18273493460144737679", "21475661 188 16879332425909338365", "21486144 27 17894354363017503387", "21524375 3 18043811111672268970", "2255824 54 18336546014869466130", "23419403 2 17407912697917668010", "23557571 272 17060328669442466859", "23559900 14 17631435813604653202", "23598291 2 17986404295025391555", "3082319 5 18273209798839580583", "312423 11 18130796642042351675", "350125 39 18118427226287314490", "474 4 18113613504192930621", "633830 44 18113615643524299025", "6992083 37 17626112935990855322", "7364860 26 18342459205857320962", "81228 2 17398972474573227754", "9981440 41 18124023787748398944" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3705, 10, -1 }, { 718, 10, -2 }, { 269, 10, -2 }, { 163, 10, -2 }, { 627, 10, -2 }, { 31, 10, -2 }, { -16, 10, -2 }, { -261, 10, -2 }, { -223, 10, -2 }, { -293, 10, -2 }, { -48, 10, -2 }, { 27, 10, -2 }, { -13, 10, -2 }, { -52, 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 { 775742, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2154, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 16, 27, 25, 8, 31, 21, 18, 7, 26, 28, 10, 32, 6, 2, 12, 29, 20, 5, 13, 33, 24, 4, 15, 3, 9, 17, 23, 19, 14, 30, 22, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.11", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.14", "14 -0.29", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.14", "19 0.15", "2 -0.16", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.08", "30 0.15", "4 0.03", "5 0.05", "6 -0.14", "7 -0.15", "8 -0.15", "9 0.11" } }, { 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 { 3, 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 18 hydrophobe", "1 2 acceptor", "6 3 6 7 8 9 10 rings", "6 4 11 12 15 16 17 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }