PC-Compounds ::= { { id { id cid 53446432 }, 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 }, element { o, o, 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, h }, charge { { aid 1, value -1 } } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 12 }, aid2 { 10, 10, 4, 6, 8, 10, 5, 13, 14, 7, 9, 15, 11, 16, 17, 12, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 6, bottom 8, below 10, parity any, type tetrahedral }, tetrahedral { center 5, above 4, top 7, bottom 9, below 15, 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 }, conformers { { x { { -15685, 10, -4 }, { -28566, 10, -4 }, { -8861, 10, -4 }, { 5466, 10, -4 }, { 15085, 10, -4 }, { -9162, 10, -4 }, { 29397, 10, -4 }, { -15217, 10, -4 }, { 10468, 10, -4 }, { -18649, 10, -4 }, { 7, 10, -3 }, { 35654, 10, -4 }, { 514, 10, -3 }, { 10041, 10, -4 }, { 15834, 10, -4 }, { -19368, 10, -4 }, { -6694, 10, -4 }, { 29396, 10, -4 }, { 35856, 10, -4 }, { -9406, 10, -4 }, { -15761, 10, -4 }, { -25417, 10, -4 }, { 9369, 10, -4 }, { 17703, 10, -4 }, { 898, 10, -4 }, { -3044, 10, -4 }, { 10544, 10, -4 }, { -488, 10, -4 }, { 34843, 10, -4 }, { 46286, 10, -4 }, { 31037, 10, -4 } }, y { { -18392, 10, -4 }, { -5695, 10, -4 }, { 4244, 10, -4 }, { -408, 10, -4 }, { -4353, 10, -4 }, { 13915, 10, -4 }, { -6901, 10, -4 }, { 11073, 10, -4 }, { -16792, 10, -4 }, { -7804, 10, -4 }, { 26019, 10, -4 }, { 5094, 10, -4 }, { -8607, 10, -4 }, { 7942, 10, -4 }, { 3759, 10, -4 }, { 17661, 10, -4 }, { 8394, 10, -4 }, { -15439, 10, -4 }, { -9668, 10, -4 }, { 19787, 10, -4 }, { 4241, 10, -4 }, { 14515, 10, -4 }, { -25384, 10, -4 }, { -19501, 10, -4 }, { -15079, 10, -4 }, { 32639, 10, -4 }, { 23452, 10, -4 }, { 31816, 10, -4 }, { 14119, 10, -4 }, { 3198, 10, -4 }, { 7009, 10, -4 } }, z { { 722, 10, -3 }, { -6604, 10, -4 }, { 2935, 10, -4 }, { 6732, 10, -4 }, { -4771, 10, -4 }, { -9154, 10, -4 }, { 514, 10, -4 }, { 15266, 10, -4 }, { -12418, 10, -4 }, { 953, 10, -4 }, { -8176, 10, -4 }, { 7501, 10, -4 }, { 14022, 10, -4 }, { 12172, 10, -4 }, { -12063, 10, -4 }, { -10697, 10, -4 }, { -18306, 10, -4 }, { 7402, 10, -4 }, { -7915, 10, -4 }, { 1847, 10, -3 }, { 23831, 10, -4 }, { 13174, 10, -4 }, { -5719, 10, -4 }, { -20186, 10, -4 }, { -17421, 10, -4 }, { -37, 10, -4 }, { -6554, 10, -4 }, { -17453, 10, -4 }, { 1366, 10, -4 }, { 9316, 10, -4 }, { 17227, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032F872000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 294871, 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 { 40749, 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 { "1 1 17326061044872678389", "12716758 59 18046343029152778850", "12932764 1 18191033300728560874", "13024252 1 15936695882503740017", "14614273 12 18340481154105051596", "15310529 11 16486970640068035410", "15490181 7 17616537259402187373", "16945 1 17988654037476122678", "18380122 1 18342739594228365830", "19837323 101 17755303370511414381", "20082192 1 17982728571988025202", "20201158 50 18343297067718949367", "21061003 4 17846781823388267264", "21501502 16 18058171622404877658", "21524375 3 16814885487559313332", "23235687 12 18269283369818003760", "23402539 116 18263907908824902319", "2748010 2 18268446641279726079", "369184 2 18260829246202254346", "5084963 1 18411697665061374762", "528862 383 17687753056776644102", "54338 74 18259985972165225377", "81228 2 18190191091521752437" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 23522, 10, -2 }, { 41, 10, -1 }, { 209, 10, -2 }, { 125, 10, -2 }, { 296, 10, -2 }, { 67, 10, -2 }, { 7, 10, -2 }, { -57, 10, -2 }, { 75, 10, -2 }, { -55, 10, -2 }, { -6, 10, -1 }, { -2, 10, -1 }, { 2, 10, -1 }, { 35, 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 { 440644, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1476, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 144, 124, 149, 3, 63, 46, 9, 138, 122, 82, 150, 126, 14, 28, 109, 80, 55, 56, 16, 121, 136, 93, 139, 18, 141, 43, 61, 48, 114, 84, 22, 146, 59, 137, 74, 54, 120, 143, 145, 119, 148, 105, 30, 106, 25, 65, 49, 29, 50, 33, 87, 130, 107, 53, 6, 66, 112, 10, 128, 69, 108, 62, 135, 35, 77, 96, 117, 102, 147, 57, 21, 89, 2, 100, 67, 23, 92, 34, 101, 73, 5, 4, 91, 115, 99, 72, 134, 76, 11, 90, 52, 64, 8, 39, 133, 86, 70, 110, 41, 129, 60, 95, 94, 140, 27, 118, 58, 15, 45, 116, 75, 51, 132, 71, 142, 40, 42, 17, 83, 31, 24, 123, 98, 13, 103, 7, 85, 19, 79, 131, 104, 37, 78, 113, 88, 111, 20, 12, 38, 68, 32, 125, 97, 47, 44, 81, 26, 36, 127 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 -0.9", "10 0.91", "2 -0.9", "3 -0.11" } }, { 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 1 acceptor", "1 11 hydrophobe", "1 12 hydrophobe", "1 2 acceptor", "1 8 hydrophobe", "1 9 hydrophobe", "3 1 2 10 anion", "5 3 4 5 6 7 hydrophobe" } } }, count { heavy-atom 12, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }