PC-Compounds ::= { { id { id cid 52446296 }, 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 }, element { s, f, f, o, o, n, 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 }, charge { { aid 4, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 22, 23, 23 }, aid2 { 9, 12, 22, 24, 21, 21, 9, 13, 8, 9, 11, 10, 25, 26, 21, 27, 28, 14, 29, 13, 15, 16, 17, 18, 19, 30, 20, 31, 22, 32, 23, 33, 20, 34, 35, 24, 24, 36 }, order { single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single } }, stereo { planar { left 7, ltop 8, lbottom 9, right 11, rtop 29, rbottom 14, 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 }, conformers { { x { { -15693, 10, -4 }, { 38899, 10, -4 }, { 51608, 10, -4 }, { -35226, 10, -4 }, { -1924, 10, -3 }, { -8377, 10, -4 }, { -7059, 10, -4 }, { -18669, 10, -4 }, { -9906, 10, -4 }, { -3079, 10, -3 }, { 5174, 10, -4 }, { -1632, 10, -3 }, { -12016, 10, -4 }, { 17361, 10, -4 }, { -20331, 10, -4 }, { -11726, 10, -4 }, { 22448, 10, -4 }, { 23842, 10, -4 }, { -19949, 10, -4 }, { -15706, 10, -4 }, { -28244, 10, -4 }, { 34018, 10, -4 }, { 35409, 10, -4 }, { 40497, 10, -4 }, { -1546, 10, -3 }, { -21767, 10, -4 }, { -38655, 10, -4 }, { -34971, 10, -4 }, { 6594, 10, -4 }, { -23655, 10, -4 }, { -8427, 10, -4 }, { 17641, 10, -4 }, { 19988, 10, -4 }, { -23013, 10, -4 }, { -15475, 10, -4 }, { 40457, 10, -4 } }, y { { 9534, 10, -4 }, { 14177, 10, -4 }, { 4884, 10, -4 }, { -25304, 10, -4 }, { -38627, 10, -4 }, { 452, 10, -3 }, { -14896, 10, -4 }, { -22929, 10, -4 }, { -819, 10, -4 }, { -23437, 10, -4 }, { -20427, 10, -4 }, { 22513, 10, -4 }, { 179, 10, -2 }, { -13787, 10, -4 }, { 35819, 10, -4 }, { 26944, 10, -4 }, { -2739, 10, -4 }, { -18526, 10, -4 }, { 44564, 10, -4 }, { 40205, 10, -4 }, { -29753, 10, -4 }, { 3568, 10, -4 }, { -12216, 10, -4 }, { -1169, 10, -4 }, { -33196, 10, -4 }, { -18765, 10, -4 }, { -29394, 10, -4 }, { -13398, 10, -4 }, { -30905, 10, -4 }, { 39292, 10, -4 }, { 23645, 10, -4 }, { 1047, 10, -4 }, { -2712, 10, -3 }, { 54906, 10, -4 }, { 4715, 10, -3 }, { -15899, 10, -4 } }, z { { 18477, 10, -4 }, { 12359, 10, -4 }, { -10002, 10, -4 }, { -1734, 10, -3 }, { -7913, 10, -4 }, { -5743, 10, -4 }, { 9685, 10, -4 }, { 15239, 10, -4 }, { 6151, 10, -4 }, { 5916, 10, -4 }, { 8367, 10, -4 }, { 7144, 10, -4 }, { -5333, 10, -4 }, { 3545, 10, -4 }, { 9149, 10, -4 }, { -16169, 10, -4 }, { 10374, 10, -4 }, { -7861, 10, -4 }, { -1739, 10, -4 }, { -14243, 10, -4 }, { -7814, 10, -4 }, { 5799, 10, -4 }, { -12438, 10, -4 }, { -5608, 10, -4 }, { 17448, 10, -4 }, { 24904, 10, -4 }, { 10719, 10, -4 }, { 4502, 10, -4 }, { 10948, 10, -4 }, { 18884, 10, -4 }, { -2598, 10, -3 }, { 19359, 10, -4 }, { -13294, 10, -4 }, { -401, 10, -4 }, { -22596, 10, -4 }, { -21321, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0320445800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 568826, 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 { 35648, 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 { "10006869 2 18116435847884191027", "10165383 225 17759272620652104088", "10670039 82 18119268370653833988", "10871710 139 18189638157510920492", "11045515 52 18264767851488004103", "11477941 20 18194704759333259108", "12156800 1 15148768348185332668", "12160290 23 18335977567473392289", "12788726 201 18334846213016150979", "13004483 165 18410005559452902979", "133893 2 17398956466924102155", "13681431 1 17905328781652659251", "14955137 171 18049183329823462835", "151778 21 17542518132320519760", "15849732 13 18129679607407347155", "167882 2 17039498662193348915", "17357779 13 18268987768361897938", "1813 80 18194410119680470147", "20600515 1 17898000489377419234", "21304303 282 17686854463798135279", "21524375 3 17901952937184047195", "2255824 54 17185867299313499409", "22907989 373 18334017206918404780", "23419403 2 17627202870300451697", "23558518 356 18043522811676871811", "238 59 17470158163952398789", "26353 1 18196079161267304223", "3060560 45 17185304349276013431", "350125 39 17973453100275291939", "495365 180 17468463829335079748", "5252454 2 18119262666324970704", "532947 4 17402052695715037748", "6442390 28 17974587800796912345", "6443956 14 17979632660908676177", "6913067 236 17915443112166297450", "7399639 24 18058442278870439010", "7808743 9 18115888325511662964", "81228 2 18334584554818155795" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46649, 10, -2 }, { 666, 10, -2 }, { 558, 10, -2 }, { 166, 10, -2 }, { 724, 10, -2 }, { 302, 10, -2 }, { 7, 10, -2 }, { -587, 10, -2 }, { 14, 10, -1 }, { -623, 10, -2 }, { 166, 10, -2 }, { -56, 10, -2 }, { 11, 10, -2 }, { 8, 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 { 1004415, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2596, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 7, 44, 52, 48, 74, 39, 77, 35, 67, 38, 65, 60, 58, 46, 68, 50, 61, 66, 56, 34, 36, 26, 42, 45, 3, 5, 71, 64, 73, 33, 53, 55, 70, 63, 59, 51, 6, 22, 62, 41, 14, 43, 18, 29, 40, 32, 10, 75, 30, 49, 31, 47, 25, 4, 23, 11, 69, 57, 21, 19, 28, 8, 37, 24, 9, 15, 20, 2, 76, 72, 27, 12, 16, 13, 54 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.08", "10 -0.11", "11 -0.18", "12 0.04", "13 0.23", "14 0.03", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.15", "21 0.91", "22 0.19", "23 -0.15", "24 0.19", "29 0.15", "3 -0.19", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.9", "5 -0.9", "6 -0.57", "7 -0.09", "8 0.14", "9 0.33" } }, { 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 { 5, 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 { "7", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 4 5 21 anion", "5 1 6 9 12 13 rings", "6 12 13 15 16 19 20 rings", "6 14 17 18 22 23 24 rings" } } }, count { heavy-atom 24, 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 1 } } }