PC-Compounds ::= { { id { id cid 9856063 }, 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 { f, f, o, o, n, n, c, c, 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, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 15, 15, 15 }, aid2 { 16, 16, 11, 14, 8, 10, 11, 14, 29, 30, 8, 9, 13, 17, 18, 19, 11, 20, 21, 12, 14, 22, 15, 23, 24, 16, 25, 26, 27, 28 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 13, bottom 9, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 12, bottom 14, below 22, parity clockwise, 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 { { 43137, 10, -4 }, { 40218, 10, -4 }, { -9138, 10, -4 }, { -34226, 10, -4 }, { -8175, 10, -4 }, { -3162, 10, -3 }, { 13488, 10, -4 }, { 432, 10, -4 }, { 8999, 10, -4 }, { -20619, 10, -4 }, { -3775, 10, -4 }, { -18374, 10, -4 }, { 23011, 10, -4 }, { -29388, 10, -4 }, { -936, 10, -3 }, { 35389, 10, -4 }, { 18276, 10, -4 }, { 1629, 10, -4 }, { -4024, 10, -4 }, { 16328, 10, -4 }, { 6554, 10, -4 }, { -25896, 10, -4 }, { -28101, 10, -4 }, { -14166, 10, -4 }, { 19668, 10, -4 }, { -13157, 10, -4 }, { 864, 10, -4 }, { -8985, 10, -4 }, { -27621, 10, -4 }, { -37375, 10, -4 } }, y { { 13103, 10, -4 }, { -2002, 10, -4 }, { -17581, 10, -4 }, { 9927, 10, -4 }, { -309, 10, -3 }, { -12262, 10, -4 }, { -7872, 10, -4 }, { -1147, 10, -4 }, { -18746, 10, -4 }, { 4154, 10, -4 }, { -13266, 10, -4 }, { 19147, 10, -4 }, { 1736, 10, -4 }, { 1214, 10, -4 }, { 22447, 10, -4 }, { 4238, 10, -4 }, { -12426, 10, -4 }, { 9468, 10, -4 }, { -6278, 10, -4 }, { -2083, 10, -3 }, { -28022, 10, -4 }, { 191, 10, -4 }, { 23981, 10, -4 }, { 23796, 10, -4 }, { 6961, 10, -4 }, { 17868, 10, -4 }, { 18981, 10, -4 }, { 33282, 10, -4 }, { -19317, 10, -4 }, { -15585, 10, -4 } }, z { { 3289, 10, -4 }, { -14261, 10, -4 }, { 20449, 10, -4 }, { -15933, 10, -4 }, { 1937, 10, -4 }, { -10615, 10, -4 }, { -5416, 10, -4 }, { -9516, 10, -4 }, { 4397, 10, -4 }, { 3357, 10, -4 }, { 10352, 10, -4 }, { 5556, 10, -4 }, { 1061, 10, -4 }, { -8745, 10, -4 }, { 17399, 10, -4 }, { -3312, 10, -4 }, { -14166, 10, -4 }, { -11861, 10, -4 }, { -18107, 10, -4 }, { 12246, 10, -4 }, { -892, 10, -4 }, { 12132, 10, -4 }, { 7138, 10, -4 }, { -3444, 10, -4 }, { 9981, 10, -4 }, { 26586, 10, -4 }, { 15771, 10, -4 }, { 18918, 10, -4 }, { -4513, 10, -4 }, { -1828, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0096643F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 261598, 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 { "11543360 7 17561078129199333012", "12119455 92 16370989806994923271", "124424 183 14996278128363435878", "12491281 212 18198916815809903666", "12916754 54 17132126731818445644", "13571099 52 16081927023679778135", "13583140 156 14274030977570401628", "13764800 53 18263383489202350664", "14817 1 9560555196479862225", "15852999 172 17967253087418983018", "16945 1 18271798004281543011", "18186145 218 18409733932840931124", "19765921 60 18115014217729634787", "20281407 28 12103851154752359998", "20281475 54 8718819882438087936", "20300324 65 17989208144498128364", "20361792 2 11959435765457584504", "20510252 161 18044955690402600506", "20653085 51 17701558224380509456", "20871999 31 18059276748113878119", "21339142 36 18267593587892204251", "21524375 3 18260261915545987650", "228727 97 18342172224690293409", "23236772 104 18340489954809753649", "23352939 185 16845573170733508433", "23402539 116 18202278104724228660", "23419403 2 17760095403400073203", "23557571 272 17418382371748511189", "2748010 2 18051694644123677424", "3071541 236 17458628968375557714", "353137 74 18340482275307975585", "4340502 62 17896902975605963297", "59915604 170 18343011216249484089", "6992083 37 16901016791914945755", "81228 2 17462324439873310419" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29302, 10, -2 }, { 601, 10, -2 }, { 201, 10, -2 }, { 154, 10, -2 }, { 477, 10, -2 }, { 74, 10, -2 }, { 36, 10, -2 }, { 156, 10, -2 }, { -304, 10, -2 }, { -63, 10, -2 }, { 99, 10, -2 }, { -73, 10, -2 }, { -24, 10, -2 }, { -2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 592025, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1719, 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, 95, 43, 148, 49, 142, 108, 90, 115, 39, 119, 50, 56, 10, 179, 58, 171, 203, 160, 98, 94, 38, 170, 121, 105, 187, 131, 132, 136, 89, 79, 101, 102, 161, 60, 165, 80, 166, 28, 57, 97, 193, 44, 35, 2, 139, 185, 180, 59, 120, 86, 174, 130, 47, 196, 67, 169, 157, 159, 195, 140, 5, 189, 30, 68, 122, 74, 37, 124, 133, 137, 62, 81, 116, 29, 184, 198, 3, 175, 200, 162, 147, 99, 145, 176, 88, 182, 72, 75, 201, 146, 85, 194, 6, 106, 27, 128, 104, 65, 26, 93, 34, 156, 123, 51, 96, 112, 173, 78, 61, 154, 91, 83, 54, 135, 64, 164, 206, 92, 22, 117, 13, 129, 151, 107, 150, 168, 33, 66, 20, 183, 143, 177, 202, 103, 31, 113, 32, 186, 9, 84, 197, 16, 204, 190, 15, 167, 76, 207, 87, 163, 118, 181, 55, 48, 17, 144, 111, 138, 192, 46, 155, 158, 152, 153, 149, 8, 199, 12, 127, 125, 69, 36, 109, 188, 82, 52, 134, 25, 53, 114, 40, 73, 77, 126, 21, 70, 141, 63, 191, 178, 45, 205, 14, 24, 4, 18, 19, 23, 172, 71, 42, 100, 7, 110, 11, 41 } } } } }, 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 -0.15", "10 0.36", "11 0.57", "13 -0.29", "14 0.57", "16 0.3", "2 -0.15", "25 0.15", "29 0.37", "3 -0.57", "30 0.37", "4 -0.57", "5 -0.66", "6 -0.8", "7 0.14", "8 0.3", "9 0.06" } }, { 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 { 48, 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 { "5", "1 15 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "5 5 7 8 9 11 rings" } } }, count { heavy-atom 16, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }