PC-Compounds ::= { { id { id cid 10333222 }, 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 { cl, o, o, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 18 }, aid2 { 17, 11, 18, 11, 8, 9, 12, 6, 7, 10, 19, 8, 11, 20, 9, 21, 22, 23, 24, 25, 26, 13, 14, 27, 28, 29, 15, 30, 16, 31, 17, 32, 17, 33, 34, 35, 36 }, order { single, single, single, double, single, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 5, above 6, top 10, bottom 7, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 11, bottom 8, 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, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { -54615, 10, -4 }, { 12795, 10, -4 }, { 4511, 10, -4 }, { 32062, 10, -4 }, { 5081, 10, -4 }, { 12853, 10, -4 }, { 10221, 10, -4 }, { 28023, 10, -4 }, { 25423, 10, -4 }, { -9982, 10, -4 }, { 9476, 10, -4 }, { 46596, 10, -4 }, { -17422, 10, -4 }, { -16246, 10, -4 }, { -31242, 10, -4 }, { -30066, 10, -4 }, { -37565, 10, -4 }, { 10096, 10, -4 }, { 7074, 10, -4 }, { 10097, 10, -4 }, { 804, 10, -3 }, { 5497, 10, -4 }, { 33064, 10, -4 }, { 31356, 10, -4 }, { 28257, 10, -4 }, { 28531, 10, -4 }, { 49666, 10, -4 }, { 5034, 10, -3 }, { 51563, 10, -4 }, { -12698, 10, -4 }, { -1096, 10, -3 }, { -36962, 10, -4 }, { -34858, 10, -4 }, { -591, 10, -4 }, { 15984, 10, -4 }, { 13014, 10, -4 } }, y { { 3931, 10, -4 }, { -22337, 10, -4 }, { -23299, 10, -4 }, { 12986, 10, -4 }, { 5082, 10, -4 }, { -2558, 10, -4 }, { 19552, 10, -4 }, { -1129, 10, -4 }, { 20004, 10, -4 }, { 4786, 10, -4 }, { -17185, 10, -4 }, { 14109, 10, -4 }, { -5903, 10, -4 }, { 15214, 10, -4 }, { -617, 10, -3 }, { 14948, 10, -4 }, { 4256, 10, -4 }, { -36286, 10, -4 }, { 524, 10, -4 }, { 1288, 10, -4 }, { 25307, 10, -4 }, { 24784, 10, -4 }, { -6125, 10, -4 }, { -625, 10, -3 }, { 1567, 10, -3 }, { 30524, 10, -4 }, { 24626, 10, -4 }, { 9567, 10, -4 }, { 9269, 10, -4 }, { -14031, 10, -4 }, { 23628, 10, -4 }, { -14548, 10, -4 }, { 23106, 10, -4 }, { -38271, 10, -4 }, { -42171, 10, -4 }, { -39084, 10, -4 } }, z { { 3136, 10, -4 }, { -6577, 10, -4 }, { 14967, 10, -4 }, { 3548, 10, -4 }, { -4963, 10, -4 }, { 5957, 10, -4 }, { -5911, 10, -4 }, { 3994, 10, -4 }, { -7509, 10, -4 }, { -2911, 10, -4 }, { 5603, 10, -4 }, { 2315, 10, -4 }, { -782, 10, -3 }, { 3856, 10, -4 }, { -5948, 10, -4 }, { 573, 10, -3 }, { 829, 10, -4 }, { -8295, 10, -4 }, { -14776, 10, -4 }, { 15873, 10, -4 }, { 3151, 10, -4 }, { -14319, 10, -4 }, { 12375, 10, -4 }, { -5135, 10, -4 }, { -17192, 10, -4 }, { -7632, 10, -4 }, { 2478, 10, -4 }, { -693, 10, -3 }, { 10796, 10, -4 }, { -13252, 10, -4 }, { 8156, 10, -4 }, { -9852, 10, -4 }, { 11085, 10, -4 }, { -7041, 10, -4 }, { -1196, 10, -4 }, { -18453, 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 "009DAC2600000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 424838, 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 { "10382601 240 18261394382315174024", "10616163 171 18339080509868274471", "10922049 32 18411703214138041590", "10980938 120 18409732815980940653", "11578080 2 17170671073485915108", "12236239 1 18342455963067614485", "12346645 44 18412822495110046896", "12346645 6 18409729543104851133", "12553582 1 17544193775240790123", "12592029 89 18113614594813891968", "12788726 201 17472139948110473678", "13140716 1 18191587660468016761", "13380535 76 18334860549337332267", "13836976 161 18261394489663132061", "14223421 5 18265614282252142317", "14863182 85 18336559256163455911", "15279307 12 18272649056525768871", "15309172 13 18187641448742775876", "15375358 24 17749107786256517921", "15490181 8 18262813972106848316", "15536298 74 18271528606599894428", "15775835 57 18272370892657769249", "15906896 17 17975135658319872026", "16945 1 18411698746939524253", "18186145 218 18409163350683541884", "201361 129 18272373022898043264", "20157964 124 18335694985276398949", "204376 136 18114746043997926064", "20559304 39 18340770347380904529", "20600515 1 17112668420869611216", "20645477 70 18336821992941587599", "21054139 6 18199455740223031175", "21524375 3 18335418023555643168", "23402539 116 18201150078840528460", "23419403 2 17686391617027822882", "23559900 14 18054504704203201959", "3060560 45 18408887343305375900", "33824 294 18261110751386160947", "34934 24 18343861117816897373", "4340502 62 18114188553633402795", "465052 167 17530968003114814992", "474 4 18334297595120968809", "474229 33 18337391672544402115", "59755656 215 18340773649952175884", "6138700 20 18267309734268691118", "7364860 26 18270120106382246502", "81228 2 17325192430602046920", "81539 233 18335420157874736741", "8272917 22 18336831905530992733", "9709674 26 18335145250573200923", "9999458 23 15864071009523180792" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35558, 10, -2 }, { 766, 10, -2 }, { 297, 10, -2 }, { 97, 10, -2 }, { 534, 10, -2 }, { 288, 10, -2 }, { 7, 10, -2 }, { -398, 10, -2 }, { 87, 10, -2 }, { -228, 10, -2 }, { -42, 10, -2 }, { -1, 10, -1 }, { 29, 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 { 731945, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2061, 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 { 6, 4, 14, 9, 16, 5, 12, 13, 8, 15, 3, 1, 2, 10, 7, 17, 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 { "21", "1 -0.18", "10 -0.14", "11 0.66", "12 0.27", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.18", "18 0.28", "2 -0.43", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.81", "5 0.14", "6 0.06", "8 0.27", "9 0.27" } }, { 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 { 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 { "4", "1 3 acceptor", "1 4 cation", "6 10 13 14 15 16 17 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 18, 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 1 } } }