PC-Compounds ::= { { id { id cid 51958025 }, 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 { s, f, f, o, o, n, c, c, 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 }, charge { { aid 4, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 22, 23, 23, 24 }, aid2 { 9, 12, 17, 22, 21, 21, 9, 13, 8, 9, 11, 10, 25, 26, 21, 27, 28, 14, 29, 13, 15, 16, 17, 18, 19, 30, 20, 31, 23, 22, 32, 20, 33, 34, 24, 24, 35, 36 }, order { single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single } }, stereo { planar { left 7, ltop 8, lbottom 9, right 11, rtop 14, rbottom 29, parity same, type planar } }, 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 { { -22136, 10, -4 }, { 2353, 10, -3 }, { 49904, 10, -4 }, { 14027, 10, -4 }, { 14779, 10, -4 }, { -23194, 10, -4 }, { -267, 10, -4 }, { 5229, 10, -4 }, { -14997, 10, -4 }, { 6978, 10, -4 }, { 8018, 10, -4 }, { -37716, 10, -4 }, { -36263, 10, -4 }, { 22706, 10, -4 }, { -50317, 10, -4 }, { -47847, 10, -4 }, { 29888, 10, -4 }, { 29469, 10, -4 }, { -61619, 10, -4 }, { -60422, 10, -4 }, { 12412, 10, -4 }, { 43414, 10, -4 }, { 43833, 10, -4 }, { 50594, 10, -4 }, { 14777, 10, -4 }, { -1491, 10, -4 }, { -2677, 10, -4 }, { 13785, 10, -4 }, { 3891, 10, -4 }, { -51327, 10, -4 }, { -47029, 10, -4 }, { 24015, 10, -4 }, { -71467, 10, -4 }, { -69325, 10, -4 }, { 49421, 10, -4 }, { 61451, 10, -4 } }, y { { -5748, 10, -4 }, { -2952, 10, -4 }, { -19913, 10, -4 }, { 44521, 10, -4 }, { 35567, 10, -4 }, { -212, 10, -3 }, { -1867, 10, -4 }, { 11112, 10, -4 }, { -3016, 10, -4 }, { 22087, 10, -4 }, { -11787, 10, -4 }, { -5787, 10, -4 }, { -3688, 10, -4 }, { -11598, 10, -4 }, { -7547, 10, -4 }, { -3345, 10, -4 }, { -713, 10, -3 }, { -15914, 10, -4 }, { -7163, 10, -4 }, { -509, 10, -3 }, { 35413, 10, -4 }, { -15763, 10, -4 }, { -6978, 10, -4 }, { -11294, 10, -4 }, { 9421, 10, -4 }, { 14705, 10, -4 }, { 24181, 10, -4 }, { 18674, 10, -4 }, { -21113, 10, -4 }, { -9169, 10, -4 }, { -1732, 10, -4 }, { -19428, 10, -4 }, { -8503, 10, -4 }, { -4822, 10, -4 }, { -3498, 10, -4 }, { -11177, 10, -4 } }, z { { 14509, 10, -4 }, { 24244, 10, -4 }, { -20575, 10, -4 }, { 6758, 10, -4 }, { -14247, 10, -4 }, { -11004, 10, -4 }, { -1467, 10, -4 }, { -7079, 10, -4 }, { -792, 10, -4 }, { 3439, 10, -4 }, { 2398, 10, -4 }, { 7121, 10, -4 }, { -6625, 10, -4 }, { 211, 10, -3 }, { 13063, 10, -4 }, { -14688, 10, -4 }, { 13203, 10, -4 }, { -9299, 10, -4 }, { 4858, 10, -4 }, { -8839, 10, -4 }, { -1829, 10, -4 }, { -9618, 10, -4 }, { 12885, 10, -4 }, { 1475, 10, -4 }, { -12204, 10, -4 }, { -14995, 10, -4 }, { 8216, 10, -4 }, { 11325, 10, -4 }, { 6208, 10, -4 }, { 2375, 10, -3 }, { -254, 10, -2 }, { -18024, 10, -4 }, { 9256, 10, -4 }, { -15063, 10, -4 }, { 21521, 10, -4 }, { 1224, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0318D10900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 583803, 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 { 35648, 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 { "10366900 7 17821727222178109171", "12107183 9 15622594964282540403", "12166972 35 18059856177624633817", "12236239 1 17275383201376811843", "12516196 113 18410573972372330126", "12616971 3 18202005469491787543", "12617007 42 18410572903299864104", "12707595 3 18260829297636607139", "12788726 201 17969499308159321634", "133893 2 17756114020166526828", "13590594 115 18338806615498616801", "13673619 4 17703236088390099078", "13899415 154 18408610275023210748", "13911987 19 18115892779171235590", "14341114 176 16272209678076748059", "14347329 18 15503754336430833703", "14556957 393 17973478479864772852", "14739800 52 17058925761494187921", "14955137 171 18412553110387328623", "17357779 13 18270665477298490228", "1813 80 18342460313821603388", "18222031 100 18413107238572869494", "18785283 64 18116432737673993629", "20369508 70 18187079576820604827", "21033648 29 17702927150954206419", "2132832 1 18273219694708514441", "21365058 113 18337404780605430373", "23175994 123 18408325471457213279", "23559900 14 18411418457890960051", "3004659 81 16443338720549728722", "314173 85 18340487776923633370", "3411729 13 18043808899843862848", "6442390 28 17045992923497607440", "67856867 119 18199743820927838929", "6823239 73 16805886298782244893", "7471813 234 18202003235476213201", "7495541 125 17748826341012340211", "81228 2 18048317743504722624", "8863177 126 17750528441342929531", "9841814 1 18260537944182284048", "9971528 1 18202280307746987307" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46649, 10, -2 }, { 1268, 10, -2 }, { 311, 10, -2 }, { 164, 10, -2 }, { 1098, 10, -2 }, { 627, 10, -2 }, { -15, 10, -2 }, { -813, 10, -2 }, { 134, 10, -2 }, { -417, 10, -2 }, { 41, 10, -2 }, { -53, 10, -2 }, { -38, 10, -2 }, { 82, 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 { 1002526, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2599, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 27, 41, 31, 20, 47, 11, 49, 48, 35, 38, 32, 23, 46, 10, 24, 13, 34, 21, 16, 36, 44, 33, 8, 28, 17, 7, 26, 25, 42, 15, 43, 22, 4, 45, 50, 9, 30, 37, 18, 3, 19, 5, 12, 14, 29, 2, 40, 6, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.08", "10 -0.11", "11 -0.18", "12 0.04", "13 0.23", "14 0.03", "15 -0.15", "16 -0.15", "17 0.19", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.15", "21 0.91", "22 0.19", "23 -0.15", "24 -0.15", "29 0.15", "3 -0.19", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.9", "5 -0.9", "6 -0.57", "7 -0.09", "8 0.14", "9 0.33" } }, { 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 { 5, 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 { "7", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 4 5 21 anion", "5 1 6 9 12 13 rings", "6 12 13 15 16 19 20 rings", "6 14 17 18 22 23 24 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }