PC-Compounds ::= { { id { id cid 65434170 }, 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 { f, o, o, o, n, n, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 11, 11, 12, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 16, 12, 20, 14, 21, 10, 7, 10, 22, 9, 29, 30, 9, 11, 10, 12, 16, 13, 15, 23, 17, 14, 24, 15, 25, 18, 19, 26, 19, 27, 28, 31, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single } }, 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 { { -13686, 10, -4 }, { -31957, 10, -4 }, { 55874, 10, -4 }, { -814, 10, -3 }, { 1553, 10, -4 }, { 20822, 10, -4 }, { 15413, 10, -4 }, { -22449, 10, -4 }, { 24829, 10, -4 }, { -917, 10, -3 }, { 19594, 10, -4 }, { -33406, 10, -4 }, { 38426, 10, -4 }, { 42608, 10, -4 }, { 33191, 10, -4 }, { -24143, 10, -4 }, { -46058, 10, -4 }, { -36796, 10, -4 }, { -47753, 10, -4 }, { -43713, 10, -4 }, { 64961, 10, -4 }, { -747, 10, -4 }, { 13, 10, -1 }, { 45324, 10, -4 }, { 36404, 10, -4 }, { -55026, 10, -4 }, { -38112, 10, -4 }, { -576, 10, -2 }, { 27863, 10, -4 }, { 11112, 10, -4 }, { -40719, 10, -4 }, { -51078, 10, -4 }, { -47921, 10, -4 }, { 64485, 10, -4 }, { 63523, 10, -4 }, { 75065, 10, -4 } }, y { { -22574, 10, -4 }, { 20351, 10, -4 }, { 8465, 10, -4 }, { 16547, 10, -4 }, { -368, 10, -3 }, { -23185, 10, -4 }, { -757, 10, -4 }, { -1064, 10, -4 }, { -10307, 10, -4 }, { 4744, 10, -4 }, { 11892, 10, -4 }, { 6935, 10, -4 }, { -7209, 10, -4 }, { 544, 10, -3 }, { 14991, 10, -4 }, { -14779, 10, -4 }, { 1219, 10, -4 }, { -20495, 10, -4 }, { -12496, 10, -4 }, { 27726, 10, -4 }, { -1762, 10, -4 }, { -13019, 10, -4 }, { 1983, 10, -3 }, { -15002, 10, -4 }, { 24852, 10, -4 }, { 678, 10, -3 }, { -31174, 10, -4 }, { -16961, 10, -4 }, { -29922, 10, -4 }, { -25894, 10, -4 }, { 38196, 10, -4 }, { 27415, 10, -4 }, { 24562, 10, -4 }, { -10443, 10, -4 }, { -4497, 10, -4 }, { 237, 10, -3 } }, z { { 6643, 10, -4 }, { -3523, 10, -4 }, { 993, 10, -4 }, { 6762, 10, -4 }, { -132, 10, -4 }, { -7976, 10, -4 }, { 76, 10, -4 }, { 164, 10, -3 }, { -3759, 10, -4 }, { 3085, 10, -4 }, { 4209, 10, -4 }, { -1605, 10, -4 }, { -3457, 10, -4 }, { 679, 10, -4 }, { 4513, 10, -4 }, { 3536, 10, -4 }, { -2952, 10, -4 }, { 2189, 10, -4 }, { -1058, 10, -4 }, { -6806, 10, -4 }, { -3058, 10, -4 }, { -3348, 10, -4 }, { 7392, 10, -4 }, { -6538, 10, -4 }, { 7757, 10, -4 }, { -5453, 10, -4 }, { 3662, 10, -4 }, { -2107, 10, -4 }, { -10706, 10, -4 }, { -8306, 10, -4 }, { -7959, 10, -4 }, { 1296, 10, -4 }, { -16412, 10, -4 }, { 3605, 10, -4 }, { -13566, 10, -4 }, { -2193, 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 "03E6723A00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 947113, 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 { 40609, 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 { "10411042 1 17975417129592777563", "10608611 8 18411697699104764369", "10616163 171 18412546547767068551", "11315181 36 17749391502937073044", "12107183 9 17756131298640578368", "12236239 1 17095518509050890866", "12403259 415 18201432619090493384", "12500047 106 18409164398412539965", "13402501 40 18413389860205277010", "15042514 8 18118688953410683947", "15196674 1 18411419479766082978", "15375358 24 18411700984717874438", "15788980 27 18040719177690379696", "15961568 22 17751076023613774196", "16988056 13 14942762320555199069", "17844677 252 18409454721270339328", "18681886 176 18340766048630285912", "19433438 38 18411138047501402123", "19489759 90 18260264161454933944", "200 152 17704354381007403298", "20645477 56 18335139757167779709", "20645477 70 17703796873236670790", "20871999 31 18409162208375052713", "21033648 29 17988628718791749376", "21267235 1 18339369655128814786", "21279426 13 18340491041642344534", "21315763 129 18409447016220134828", "21682296 61 17559692654998211302", "21709351 56 18410570708534847780", "22393880 68 18339646646581830750", "23402539 116 18334008398103984612", "23402655 69 18200872877118835308", "23557571 272 18410859862522745228", "23559900 14 18341607122736905680", "3004659 81 18261394400249754674", "3545911 37 18412546500480022345", "4073 2 18186526522809684354", "4214541 1 18410292506006705049", "5104073 3 18412544280177019082", "5283173 99 18409726227353571505", "542803 24 16950282918895369492", "559249 180 18335696105561080634", "59755656 215 18341618101411961670", "6327066 14 17824531977709955589", "9709674 26 18412550902937850727" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39733, 10, -2 }, { 1264, 10, -2 }, { 239, 10, -2 }, { 73, 10, -2 }, { 995, 10, -2 }, { 24, 10, -2 }, { -1, 10, -2 }, { 133, 10, -2 }, { -155, 10, -2 }, { -265, 10, -2 }, { -17, 10, -2 }, { -3, 10, -2 }, { 1, 10, -2 }, { 115, 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 { 855367, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2199, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 5, 3, 12, 18, 10, 16, 2, 7, 4, 11, 13, 14, 15, 17, 9, 6, 1, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.19", "10 0.54", "11 -0.15", "12 0.08", "13 -0.15", "14 0.08", "15 -0.15", "16 0.19", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.28", "21 0.28", "22 0.37", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.4", "3 -0.36", "30 0.4", "4 -0.57", "5 -0.55", "6 -0.9", "7 0.12", "8 0.09", "9 0.1" } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 cation", "1 6 donor", "6 7 9 11 13 14 15 rings", "6 8 12 16 17 18 19 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }