PC-Compounds ::= { { id { id cid 69866046 }, 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, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 15 }, aid2 { 8, 9, 8, 11, 31, 5, 6, 16, 17, 7, 20, 21, 8, 18, 19, 22, 23, 24, 10, 12, 11, 13, 14, 15, 25, 26, 27, 28, 15, 29, 30 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 1996, 10, -4 }, { 9623, 10, -4 }, { -39542, 10, -4 }, { 36457, 10, -4 }, { 50091, 10, -4 }, { 25159, 10, -4 }, { 61389, 10, -4 }, { 11623, 10, -4 }, { -10973, 10, -4 }, { -18806, 10, -4 }, { -31742, 10, -4 }, { -16079, 10, -4 }, { -13333, 10, -4 }, { -36847, 10, -4 }, { -29016, 10, -4 }, { 34918, 10, -4 }, { 36216, 10, -4 }, { 25055, 10, -4 }, { 26681, 10, -4 }, { 50482, 10, -4 }, { 51581, 10, -4 }, { 61479, 10, -4 }, { 71047, 10, -4 }, { 60374, 10, -4 }, { -10035, 10, -4 }, { -8019, 10, -4 }, { -6436, 10, -4 }, { -21242, 10, -4 }, { -46908, 10, -4 }, { -3299, 10, -3 }, { -48149, 10, -4 } }, y { { 2577, 10, -4 }, { 2337, 10, -4 }, { -16406, 10, -4 }, { -295, 10, -4 }, { -1423, 10, -4 }, { 345, 10, -4 }, { -1675, 10, -4 }, { 1853, 10, -4 }, { 399, 10, -3 }, { -7202, 10, -4 }, { -5592, 10, -4 }, { 16795, 10, -4 }, { -20923, 10, -4 }, { 7213, 10, -4 }, { 18405, 10, -4 }, { -8866, 10, -4 }, { 8683, 10, -4 }, { -8838, 10, -4 }, { 8927, 10, -4 }, { -10549, 10, -4 }, { 7051, 10, -4 }, { 7485, 10, -4 }, { -2501, 10, -4 }, { -10211, 10, -4 }, { 25556, 10, -4 }, { -24371, 10, -4 }, { -21145, 10, -4 }, { -28123, 10, -4 }, { 8618, 10, -4 }, { 28375, 10, -4 }, { -13337, 10, -4 } }, z { { 10279, 10, -4 }, { -11831, 10, -4 }, { -5303, 10, -4 }, { -3443, 10, -4 }, { 3361, 10, -4 }, { 6817, 10, -4 }, { -6809, 10, -4 }, { 23, 10, -3 }, { 5288, 10, -4 }, { 2467, 10, -4 }, { -2498, 10, -4 }, { 3145, 10, -4 }, { 4755, 10, -4 }, { -464, 10, -3 }, { -1817, 10, -4 }, { -10117, 10, -4 }, { -9747, 10, -4 }, { 12792, 10, -4 }, { 13458, 10, -4 }, { 9421, 10, -4 }, { 10155, 10, -4 }, { -12804, 10, -4 }, { -1726, 10, -4 }, { -13587, 10, -4 }, { 5331, 10, -4 }, { -4172, 10, -4 }, { 1326, 10, -3 }, { 7105, 10, -4 }, { -8501, 10, -4 }, { -3481, 10, -4 }, { -8635, 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 "042A123E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 311308, 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 { 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 { "10014705 185 18186801357440056828", "10680689 15 18410018732132923928", "11315181 36 18060423508719048944", "12236239 1 17676204645679553417", "12500047 106 18410007719868464218", "13024252 1 11386367045903287585", "13288520 33 18413672421903743631", "13675066 3 11963395146180328232", "14251718 22 18413108381745982404", "14573314 32 18342462500418977758", "14993402 34 17749102305208244039", "16945 1 18339910538394798633", "17834072 33 18335423487170872700", "17870717 6 18272663324370131518", "1813 80 14333139602184162432", "187816 3 18342734100912550617", "19489759 90 18413105044319036032", "1986462 14 18342458127662300024", "200 152 18259702315582375296", "20279233 1 17917999364946876078", "20300324 65 18409449193393864560", "20325693 3 18409452470506535505", "20645476 183 17749102305688597595", "20645477 56 18337394842035425473", "20645477 70 17203052864368043574", "20871999 31 18410852153072156057", "21061003 4 16558746845250203665", "21426921 1 18411418393229170797", "21637258 2 15697422447591187111", "2297311 6 18272097101593614492", "23175994 123 17132114649701272704", "23402539 116 18411131433462958061", "23557571 272 18201725037232365205", "23559900 14 18342449374861965952", "2748010 2 18049137142287986241", "300161 21 18113332003978958352", "4214541 1 18410293593039443920", "559249 180 18335696080071124522", "573450 72 18262507109815756818", "9709674 26 18412832378115105886" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29109, 10, -2 }, { 1027, 10, -2 }, { 16, 10, -1 }, { 89, 10, -2 }, { 1675, 10, -2 }, { 26, 10, -2 }, { 2, 10, -2 }, { 5, 10, -1 }, { 231, 10, -2 }, { -228, 10, -2 }, { -7, 10, -2 }, { 23, 10, -2 }, { -1, 10, -2 }, { -8, 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 { 590865, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1694, 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, 168, 150, 122, 75, 172, 154, 29, 105, 169, 77, 59, 45, 110, 93, 68, 144, 38, 151, 64, 149, 90, 21, 175, 80, 120, 165, 16, 170, 104, 156, 178, 52, 97, 91, 22, 102, 167, 103, 34, 58, 109, 176, 136, 37, 112, 2, 117, 86, 179, 96, 84, 4, 145, 78, 61, 125, 119, 66, 155, 63, 183, 177, 129, 181, 163, 36, 131, 92, 133, 174, 32, 31, 30, 87, 5, 132, 19, 115, 69, 23, 54, 27, 116, 71, 98, 20, 166, 159, 26, 8, 55, 137, 88, 124, 70, 121, 83, 48, 135, 148, 158, 57, 152, 11, 95, 123, 74, 53, 7, 35, 128, 25, 49, 130, 89, 141, 65, 47, 101, 62, 15, 76, 51, 82, 28, 39, 18, 43, 24, 126, 108, 171, 134, 180, 41, 146, 13, 106, 3, 143, 40, 114, 100, 139, 14, 60, 81, 162, 111, 6, 72, 157, 118, 10, 153, 161, 79, 127, 99, 73, 160, 33, 9, 44, 182, 107, 164, 12, 85, 113, 42, 94, 140, 17, 142, 56, 173, 147, 50, 138, 46, 67 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.23", "10 -0.14", "11 0.08", "12 -0.15", "13 0.14", "14 -0.15", "15 -0.15", "2 -0.57", "25 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.45", "6 0.06", "8 0.66", "9 0.08" } }, { 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 { "4", "1 2 acceptor", "1 3 donor", "1 7 hydrophobe", "6 9 10 11 12 14 15 rings" } } }, count { heavy-atom 15, 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 3 } } }