PC-Compounds ::= { { id { id cid 25109917 }, 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 }, element { s, o, o, 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, 1, 2, 2, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 18, 19, 19, 19 }, aid2 { 7, 10, 17, 19, 17, 10, 18, 6, 7, 20, 21, 8, 9, 22, 23, 12, 24, 13, 25, 11, 15, 17, 14, 26, 14, 27, 28, 16, 29, 18, 30, 31, 32, 33, 34 }, order { single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -6106, 10, -4 }, { -46722, 10, -4 }, { -31398, 10, -4 }, { -11251, 10, -4 }, { 21639, 10, -4 }, { 35299, 10, -4 }, { 10209, 10, -4 }, { 40664, 10, -4 }, { 42705, 10, -4 }, { -16841, 10, -4 }, { -29844, 10, -4 }, { 53433, 10, -4 }, { 55473, 10, -4 }, { 60838, 10, -4 }, { -3761, 10, -3 }, { -32212, 10, -4 }, { -35752, 10, -4 }, { -19104, 10, -4 }, { -5342, 10, -3 }, { 19896, 10, -4 }, { 21376, 10, -4 }, { 11959, 10, -4 }, { 10202, 10, -4 }, { 34988, 10, -4 }, { 38628, 10, -4 }, { 57608, 10, -4 }, { 61238, 10, -4 }, { 70779, 10, -4 }, { -47863, 10, -4 }, { -38077, 10, -4 }, { -14424, 10, -4 }, { -61889, 10, -4 }, { -46636, 10, -4 }, { -57178, 10, -4 } }, y { { -8261, 10, -4 }, { -1148, 10, -3 }, { -19067, 10, -4 }, { 17604, 10, -4 }, { -11363, 10, -4 }, { -6308, 10, -4 }, { -1477, 10, -4 }, { -8336, 10, -4 }, { 456, 10, -4 }, { 5349, 10, -4 }, { 3128, 10, -4 }, { -3605, 10, -4 }, { 5188, 10, -4 }, { 3158, 10, -4 }, { 14195, 10, -4 }, { 26964, 10, -4 }, { -10136, 10, -4 }, { 2812, 10, -3 }, { -2413, 10, -3 }, { -2066, 10, -3 }, { -14306, 10, -4 }, { 7673, 10, -4 }, { 1232, 10, -4 }, { -13569, 10, -4 }, { 2123, 10, -4 }, { -5178, 10, -4 }, { 10461, 10, -4 }, { 6847, 10, -4 }, { 13041, 10, -4 }, { 35735, 10, -4 }, { 37856, 10, -4 }, { -2366, 10, -3 }, { -32063, 10, -4 }, { -26173, 10, -4 } }, z { { 6779, 10, -4 }, { 4966, 10, -4 }, { -10445, 10, -4 }, { 354, 10, -3 }, { 5281, 10, -4 }, { 2057, 10, -4 }, { 2436, 10, -4 }, { -10658, 10, -4 }, { 11753, 10, -4 }, { 2367, 10, -4 }, { -1873, 10, -4 }, { -13678, 10, -4 }, { 8733, 10, -4 }, { -3983, 10, -4 }, { -512, 10, -3 }, { -4043, 10, -4 }, { -3082, 10, -4 }, { 295, 10, -4 }, { 4674, 10, -4 }, { -311, 10, -4 }, { 15866, 10, -4 }, { 8207, 10, -4 }, { -8184, 10, -4 }, { -18308, 10, -4 }, { 2169, 10, -3 }, { -2358, 10, -3 }, { 16278, 10, -4 }, { -6335, 10, -4 }, { -854, 10, -3 }, { -653, 10, -3 }, { 1301, 10, -4 }, { 1157, 10, -3 }, { 7951, 10, -4 }, { -5396, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "017F259D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 548615, 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 { 20298, 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 { "10498660 4 18339640032474645536", "10595046 47 18260548914130131386", "10670039 82 18187092720090392134", "10680689 15 18412830170174335506", "10912923 1 17603301531969463488", "11014199 57 17410476006919369734", "11056379 131 18410297990875049479", "11089746 13 17676491649286664692", "12166972 35 17385725841643266396", "12236239 1 17748823008291765946", "12390115 104 17914058590872707417", "12403259 415 17917705812580132080", "12596602 18 17675919919797708730", "12616971 3 17095803205459016232", "12633257 1 10952050052652537482", "12730499 353 17846782927891401966", "12788726 201 18260261962843694491", "12916748 109 18409731781336927642", "13073987 5 18334851702385405666", "13167823 11 18263075540142757514", "14251718 22 18410014355824941150", "14790565 3 17621037556459248881", "15961568 22 18264764532222706284", "17093844 174 9439400220848021862", "17349148 13 17676491657122140658", "17844677 252 18342179964448324600", "19377110 9 17967251970605647770", "19427546 20 18259703385493683389", "19489759 90 18186800270960523816", "20300324 65 18335422348223752424", "20645477 70 17060066909178249214", "21033650 10 18118990030538343052", "21315763 191 13758353380282925996", "21426921 1 18409166580709860285", "22393880 68 18269841917752271982", "2297311 6 18341902900017872543", "23402539 116 18260261945336257162", "235170 7 17775288218886416804", "23557571 272 18343310253415870998", "23559900 14 18341038687973636448", "3268164 11 18336257977219085500", "329604 57 18187931732512501994", "341906 21 18334007264596758416", "34797466 226 18060421322306719924", "46194498 28 18130795603034734676", "497634 4 17704082797461630025", "5104073 3 18341608158108861322", "5281201 14 17989491801703152404", "633830 44 17096657500192261722" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37814, 10, -2 }, { 1445, 10, -2 }, { 246, 10, -2 }, { 105, 10, -2 }, { 1277, 10, -2 }, { 111, 10, -2 }, { -11, 10, -2 }, { -303, 10, -2 }, { -13, 10, -1 }, { -509, 10, -2 }, { -8, 10, -2 }, { 109, 10, -2 }, { -17, 10, -2 }, { 63, 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 { 781126, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2179, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 80, 52, 87, 29, 43, 105, 14, 74, 64, 21, 100, 98, 71, 106, 92, 35, 61, 66, 56, 103, 55, 82, 101, 77, 7, 57, 13, 9, 16, 99, 75, 72, 40, 42, 85, 96, 19, 49, 41, 37, 5, 81, 97, 4, 53, 28, 34, 79, 78, 73, 36, 104, 11, 58, 12, 69, 62, 48, 102, 38, 3, 17, 83, 26, 68, 31, 30, 6, 70, 95, 60, 76, 18, 91, 107, 63, 67, 59, 39, 46, 20, 24, 10, 32, 47, 45, 94, 89, 15, 23, 25, 8, 33, 65, 84, 88, 27, 2, 86, 22, 50, 44, 90, 54, 51, 93 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.33", "10 0.41", "11 0.09", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.63", "18 0.16", "19 0.28", "2 -0.43", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "4 -0.62", "5 0.14", "6 -0.14", "7 0.23", "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 { 6, 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 3 acceptor", "1 4 acceptor", "6 4 10 11 15 16 18 rings", "6 6 8 9 12 13 14 rings" } } }, count { heavy-atom 19, 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 1 } } }