PC-Compounds ::= { { id { id cid 29970327 }, 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 }, element { f, o, o, o, o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 15 }, aid2 { 10, 11, 12, 9, 24, 12, 25, 13, 26, 14, 8, 14, 23, 9, 12, 16, 10, 17, 11, 18, 13, 19, 20, 21, 22, 15, 27, 28, 29 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 9, bottom 12, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 3, top 8, bottom 10, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 9, bottom 11, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 13, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 8, bottom 4, below 20, parity counterclockwise, 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 }, conformers { { x { { -12926, 10, -4 }, { -15433, 10, -4 }, { 6064, 10, -4 }, { 4006, 10, -4 }, { -37489, 10, -4 }, { 32169, 10, -4 }, { 18074, 10, -4 }, { 5954, 10, -4 }, { -1583, 10, -4 }, { -15136, 10, -4 }, { -23201, 10, -4 }, { -2926, 10, -4 }, { -28864, 10, -4 }, { 30142, 10, -4 }, { 4115, 10, -3 }, { 8968, 10, -4 }, { -2875, 10, -4 }, { -20704, 10, -4 }, { -3161, 10, -3 }, { -4628, 10, -4 }, { -3453, 10, -3 }, { -21053, 10, -4 }, { 17488, 10, -4 }, { 1037, 10, -4 }, { 606, 10, -4 }, { -4107, 10, -3 }, { 38186, 10, -4 }, { 50217, 10, -4 }, { 43236, 10, -4 } }, y { { 13216, 10, -4 }, { -1317, 10, -3 }, { 21377, 10, -4 }, { -25937, 10, -4 }, { 5931, 10, -4 }, { 859, 10, -3 }, { -4561, 10, -4 }, { -2687, 10, -4 }, { 9688, 10, -4 }, { 10806, 10, -4 }, { -2097, 10, -4 }, { -1517, 10, -3 }, { -475, 10, -3 }, { 1278, 10, -4 }, { -2515, 10, -4 }, { -1101, 10, -4 }, { 9214, 10, -4 }, { 19452, 10, -4 }, { -1176, 10, -4 }, { -1808, 10, -3 }, { -14123, 10, -4 }, { -5565, 10, -4 }, { -10007, 10, -4 }, { 29033, 10, -4 }, { -34183, 10, -4 }, { 3973, 10, -4 }, { -185, 10, -4 }, { 3105, 10, -4 }, { -13215, 10, -4 } }, z { { 17126, 10, -4 }, { 7575, 10, -4 }, { -176, 10, -4 }, { 7348, 10, -4 }, { -14481, 10, -4 }, { 7227, 10, -4 }, { -5817, 10, -4 }, { 1888, 10, -4 }, { -3022, 10, -4 }, { 3836, 10, -4 }, { 2902, 10, -4 }, { 1006, 10, -4 }, { -11012, 10, -4 }, { -243, 10, -3 }, { -1197, 10, -3 }, { 12332, 10, -4 }, { -13902, 10, -4 }, { 87, 10, -4 }, { 9886, 10, -4 }, { -9426, 10, -4 }, { -11083, 10, -4 }, { -18624, 10, -4 }, { -14377, 10, -4 }, { -3444, 10, -4 }, { 3479, 10, -4 }, { -23307, 10, -4 }, { -22238, 10, -4 }, { -9567, 10, -4 }, { -11109, 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 "01C94F9700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 266419, 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 { 50799, 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 { "11769659 78 15697995240855166196", "12423570 1 11437476662625113619", "13024252 1 14273742896986762771", "14617773 55 17984975991066859331", "14911166 2 18408884048775257469", "14943859 89 15936121959251911837", "14993402 34 18260832609267233204", "15775835 57 18267600008857430880", "16945 1 18409166627632403027", "18186145 218 18411135852778525172", "19026448 5 15913334610445734330", "200 152 17489583454886615852", "20201158 50 18343303686579751894", "20645476 183 17458349684122350458", "20828058 34 18335707143468840662", "21501502 16 17984994699918319206", "228727 97 18201153265626809275", "23236772 104 18202009785211227297", "23402539 116 18201999906770602686", "23493267 7 17167869642633932258", "23559900 14 18410578410033324660", "25 1 18187636960802333349", "2748010 2 18120656000479969649", "3286 77 17060333007765487448", "353137 74 18340764858354359635", "4175511 318 17240485818501188310", "528886 8 18260255352872655221" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 26709, 10, -2 }, { 562, 10, -2 }, { 182, 10, -2 }, { 117, 10, -2 }, { 316, 10, -2 }, { 44, 10, -2 }, { 7, 10, -2 }, { -45, 10, -2 }, { 251, 10, -2 }, { -14, 10, -2 }, { -54, 10, -2 }, { -46, 10, -2 }, { -11, 10, -2 }, { 15, 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 { 535565, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1561, 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, 19, 9, 21, 16, 10, 6, 25, 23, 2, 13, 7, 22, 15, 18, 4, 12, 20, 24, 5, 3, 17, 8, 11, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.34", "10 0.34", "11 0.28", "12 0.56", "13 0.28", "14 0.57", "15 0.06", "2 -0.56", "23 0.37", "24 0.4", "25 0.4", "26 0.4", "3 -0.68", "4 -0.68", "5 -0.68", "6 -0.57", "7 -0.73", "8 0.3", "9 0.28" } }, { 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 { 42, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "6 2 8 9 10 11 12 rings" } } }, count { heavy-atom 15, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }