PC-Compounds ::= { { id { id cid 68584580 }, 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 }, element { br, o, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18 }, aid2 { 12, 3, 5, 4, 10, 19, 8, 9, 7, 11, 7, 12, 16, 20, 14, 21, 15, 22, 18, 23, 13, 24, 13, 25, 17, 26, 17, 27, 28, 29, 30, 31, 32, 33 }, order { single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 2, top 4, bottom 10, below 19, 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, 31, 32, 33 }, conformers { { x { { 55451, 10, -4 }, { -1202, 10, -4 }, { -10158, 10, -4 }, { -21657, 10, -4 }, { 1153, 10, -3 }, { 26811, 10, -4 }, { 13791, 10, -4 }, { -27751, 10, -4 }, { -26319, 10, -4 }, { -14425, 10, -4 }, { 22292, 10, -4 }, { 37572, 10, -4 }, { 35314, 10, -4 }, { -38505, 10, -4 }, { -37072, 10, -4 }, { 28753, 10, -4 }, { -43165, 10, -4 }, { -11262, 10, -4 }, { -4866, 10, -4 }, { 5399, 10, -4 }, { -24233, 10, -4 }, { -21828, 10, -4 }, { -20269, 10, -4 }, { 20588, 10, -4 }, { 43572, 10, -4 }, { -43252, 10, -4 }, { -40721, 10, -4 }, { 34748, 10, -4 }, { 33619, 10, -4 }, { 19217, 10, -4 }, { -51543, 10, -4 }, { -5371, 10, -4 }, { -14566, 10, -4 } }, y { { 8269, 10, -4 }, { -8977, 10, -4 }, { -10052, 10, -4 }, { -695, 10, -4 }, { -4982, 10, -4 }, { 11471, 10, -4 }, { 7403, 10, -4 }, { 4895, 10, -4 }, { 2464, 10, -4 }, { -24504, 10, -4 }, { -13299, 10, -4 }, { 3156, 10, -4 }, { -9231, 10, -4 }, { 13648, 10, -4 }, { 11215, 10, -4 }, { 24834, 10, -4 }, { 16808, 10, -4 }, { -32423, 10, -4 }, { -7313, 10, -4 }, { 13923, 10, -4 }, { 2513, 10, -4 }, { -1838, 10, -4 }, { -28722, 10, -4 }, { -2296, 10, -3 }, { -15846, 10, -4 }, { 17998, 10, -4 }, { 13657, 10, -4 }, { 3137, 10, -3 }, { 23778, 10, -4 }, { 29945, 10, -4 }, { 23616, 10, -4 }, { -28795, 10, -4 }, { -42751, 10, -4 } }, z { { -3526, 10, -4 }, { 8851, 10, -4 }, { -232, 10, -3 }, { -689, 10, -4 }, { 6013, 10, -4 }, { -2899, 10, -4 }, { 8, 10, -4 }, { -11922, 10, -4 }, { 12071, 10, -4 }, { -3528, 10, -4 }, { 9112, 10, -4 }, { 2, 10, -2 }, { 6205, 10, -4 }, { -10395, 10, -4 }, { 136, 10, -2 }, { -9309, 10, -4 }, { 2366, 10, -4 }, { -13839, 10, -4 }, { -1157, 10, -3 }, { -2282, 10, -4 }, { -21926, 10, -4 }, { 20982, 10, -4 }, { 4619, 10, -4 }, { 13784, 10, -4 }, { 8695, 10, -4 }, { -19141, 10, -4 }, { 23534, 10, -4 }, { -2887, 10, -4 }, { -19061, 10, -4 }, { -11048, 10, -4 }, { 3556, 10, -4 }, { -22187, 10, -4 }, { -14044, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0416848400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 5437, 10, -2 } }, { 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 { "12173636 292 18273494593952429545", "12500047 106 18130784586011045026", "12788726 201 18125986394435170863", "13544653 18 9943516414888975579", "13583140 156 17749390369007704499", "14178342 30 18195222598886486850", "15309172 13 18410855417626992251", "15342168 16 18339651044860404613", "1601671 61 18186803582881806748", "16752209 62 18057868303351561567", "1741750 31 18343580767493792891", "18186145 218 18409733949968098104", "18785283 64 18196669392885125091", "204376 136 18340768144268358059", "20645476 183 18413384350005245255", "20645477 56 18271528688220149298", "21033650 10 16629426695394912272", "21524375 3 18410853244442235723", "22094290 62 18334572430225614664", "22907989 373 17985823967914047943", "231179 274 18113900429414425208", "23402539 116 17632296748552451936", "23402655 69 18408604786371465676", "23557571 272 17700392948224215826", "23558518 356 17753334472109659634", "23559900 14 17917993898012554176", "23598288 3 18268715098142231159", "25 1 18040715866312844610", "34934 24 18335415769045855570", "350125 39 18337956812931293875", "474 4 18198624333301589627", "4921388 177 15913042145138479917", "5104073 3 18187359978551533384", "59755656 520 17274558563329455283", "633830 44 17844537608565934711", "7164475 11 18125433365718462246", "74978 22 18272644701149199832", "7615 1 18190723418669420906", "7832392 63 18336261331878674220", "81228 2 17980461679949834379" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3705, 10, -1 }, { 954, 10, -2 }, { 263, 10, -2 }, { 124, 10, -2 }, { 518, 10, -2 }, { 161, 10, -2 }, { 1, 10, -2 }, { -583, 10, -2 }, { 23, 10, -2 }, { -95, 10, -2 }, { 107, 10, -2 }, { -79, 10, -2 }, { 8, 10, -2 }, { -122, 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 { 770775, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2164, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 88, 109, 99, 71, 69, 73, 68, 13, 40, 63, 89, 102, 75, 78, 98, 74, 81, 47, 70, 43, 86, 26, 93, 58, 39, 38, 80, 105, 36, 42, 107, 59, 45, 64, 50, 91, 32, 35, 103, 37, 82, 41, 66, 104, 27, 108, 20, 34, 110, 79, 106, 101, 83, 9, 6, 84, 95, 76, 44, 94, 15, 54, 85, 49, 28, 31, 21, 72, 5, 77, 96, 57, 46, 97, 53, 90, 22, 51, 87, 29, 24, 11, 92, 30, 18, 16, 33, 100, 3, 4, 10, 48, 23, 67, 25, 19, 17, 12, 2, 7, 14, 65, 55, 8, 52, 61, 60, 62, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.11", "10 -0.29", "11 -0.15", "12 0.11", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.14", "17 -0.15", "18 -0.3", "2 -0.36", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 0.56", "31 0.15", "32 0.15", "33 0.15", "4 -0.14", "5 0.08", "6 -0.14", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { 4, 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 { "5", "1 1 hydrophobe", "1 18 hydrophobe", "1 2 acceptor", "6 4 8 9 14 15 17 rings", "6 5 6 7 11 12 13 rings" } } }, count { heavy-atom 18, 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 } } }