PC-Compounds ::= { { id { id cid 91253 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13 }, aid2 { 9, 13, 4, 23, 24, 4, 5, 14, 15, 7, 16, 6, 8, 9, 17, 18, 19, 20, 11, 21, 10, 11, 12, 22, 25, 26, 27, 28, 29, 30 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 2, top 3, bottom 7, below 16, parity any, type tetrahedral } }, 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 }, conformers { { x { { -25291, 10, -4 }, { 41167, 10, -4 }, { 21064, 10, -4 }, { 2941, 10, -3 }, { 6651, 10, -4 }, { -2749, 10, -4 }, { 34198, 10, -4 }, { 3093, 10, -4 }, { -16063, 10, -4 }, { -19799, 10, -4 }, { -10221, 10, -4 }, { -34002, 10, -4 }, { -27458, 10, -4 }, { 25662, 10, -4 }, { 21075, 10, -4 }, { 23538, 10, -4 }, { 137, 10, -4 }, { 40608, 10, -4 }, { 39924, 10, -4 }, { 25754, 10, -4 }, { 10465, 10, -4 }, { -12977, 10, -4 }, { 38197, 10, -4 }, { 46761, 10, -4 }, { -40885, 10, -4 }, { -35954, 10, -4 }, { -36325, 10, -4 }, { -18376, 10, -4 }, { -30559, 10, -4 }, { -35425, 10, -4 } }, y { { 14567, 10, -4 }, { 12006, 10, -4 }, { 418, 10, -4 }, { 4377, 10, -4 }, { -2724, 10, -4 }, { 7451, 10, -4 }, { -7755, 10, -4 }, { -15727, 10, -4 }, { 4548, 10, -4 }, { -8493, 10, -4 }, { -18631, 10, -4 }, { -11786, 10, -4 }, { 21749, 10, -4 }, { -8068, 10, -4 }, { 8603, 10, -4 }, { 10835, 10, -4 }, { 17626, 10, -4 }, { -4665, 10, -4 }, { -147, 10, -2 }, { -13227, 10, -4 }, { -23702, 10, -4 }, { -28837, 10, -4 }, { 20203, 10, -4 }, { 6391, 10, -4 }, { -6661, 10, -4 }, { -22516, 10, -4 }, { -8907, 10, -4 }, { 27125, 10, -4 }, { 15024, 10, -4 }, { 29038, 10, -4 } }, z { { -3124, 10, -4 }, { -691, 10, -4 }, { -8715, 10, -4 }, { 3603, 10, -4 }, { -5498, 10, -4 }, { -58, 10, -2 }, { 11579, 10, -4 }, { -2293, 10, -4 }, { -2821, 10, -4 }, { 425, 10, -4 }, { 689, 10, -4 }, { 3641, 10, -4 }, { 9004, 10, -4 }, { -13964, 10, -4 }, { -16057, 10, -4 }, { 10239, 10, -4 }, { -8303, 10, -4 }, { 19916, 10, -4 }, { 5331, 10, -4 }, { 15878, 10, -4 }, { -2093, 10, -4 }, { 3212, 10, -4 }, { -5974, 10, -4 }, { -7104, 10, -4 }, { -3162, 10, -4 }, { 2595, 10, -4 }, { 1394, 10, -3 }, { 11913, 10, -4 }, { 17058, 10, -4 }, { 7285, 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 "0001647500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 350684, 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 { 20297, 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 { "12251169 10 18262516004634991092", "12382932 28 18337111159492744025", "12932764 1 17060616711556002886", "13024252 1 13118269383074206103", "13380535 76 18337948970568794759", "13764800 53 18200884984731791873", "13839132 238 18200882781197076676", "14144814 61 18259700108074693206", "14325111 11 18409446977470080916", "14614273 12 18260543382164567413", "14897335 6 18266735788639270509", "15219456 202 18131078095385834246", "15669948 3 18339920549446750486", "15775835 57 18333450924239231424", "16945 1 18339653337982563791", "17804303 29 18335983048295175822", "18186145 218 17986681376234844580", "19422 9 18113333111743008218", "20510252 161 18343026613696586937", "20525323 117 18412261735822081247", "20645464 45 18273498952906547742", "20871998 184 18270405017496733759", "21501502 16 18338513045439864938", "21524375 3 18199177395871062981", "22445834 79 17967803960261750922", "23402539 116 18341603876116228495", "23463225 33 18186235126194645526", "23500284 214 18130232549353336329", "2748010 2 18265348209170677735", "369184 2 18334286600173281830", "6333449 129 18412825776670698517", "7364860 26 17911238317117917663", "90316 7 17822003173267994084" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25668, 10, -2 }, { 617, 10, -2 }, { 196, 10, -2 }, { 93, 10, -2 }, { 38, 10, -1 }, { 28, 10, -2 }, { 1, 10, -1 }, { 158, 10, -2 }, { 16, 10, -1 }, { -151, 10, -2 }, { 33, 10, -2 }, { 31, 10, -2 }, { 6, 10, -2 }, { -4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 51872, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1522, 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 "2012.02.08" }, value ivec { 1, 7, 22, 16, 10, 17, 14, 21, 20, 19, 6, 4, 12, 8, 15, 18, 13, 11, 2, 5, 3, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.36", "10 -0.14", "11 -0.15", "12 0.14", "13 0.28", "17 0.15", "2 -0.99", "21 0.15", "22 0.15", "23 0.36", "24 0.36", "3 0.14", "4 0.27", "5 -0.14", "6 -0.15", "8 -0.15", "9 0.08" } }, { 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 { 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 { "4", "1 1 acceptor", "1 2 cation", "1 2 donor", "6 5 6 8 9 10 11 rings" } } }, count { heavy-atom 13, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }