PC-Compounds ::= { { id { id cid 71536666 }, 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, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 6, 7, 5, 19, 19, 5, 10, 12, 8, 8, 11, 9, 13, 20, 14, 15, 11, 21, 22, 16, 23, 17, 24, 18, 25, 26, 27, 28, 19, 29, 18, 30, 31 }, order { single, single, single, single, double, double, single, single, single, double, single, single, double, single, double, single, double, single, single, double, single, single, single, 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 { { 16222, 10, -4 }, { -22755, 10, -4 }, { -41517, 10, -4 }, { -24531, 10, -4 }, { -1686, 10, -3 }, { 2898, 10, -4 }, { 24734, 10, -4 }, { -3209, 10, -4 }, { 32804, 10, -4 }, { -18327, 10, -4 }, { -4637, 10, -4 }, { -38717, 10, -4 }, { 25182, 10, -4 }, { 41322, 10, -4 }, { 32457, 10, -4 }, { -44224, 10, -4 }, { 337, 10, -2 }, { 41771, 10, -4 }, { -36313, 10, -4 }, { 2349, 10, -4 }, { -2401, 10, -3 }, { 11, 10, -3 }, { -44723, 10, -4 }, { 19037, 10, -4 }, { 47671, 10, -4 }, { 22585, 10, -4 }, { 3469, 10, -3 }, { 39845, 10, -4 }, { -54806, 10, -4 }, { 34067, 10, -4 }, { 48406, 10, -4 } }, y { { 14138, 10, -4 }, { -13527, 10, -4 }, { -26626, 10, -4 }, { 10127, 10, -4 }, { -812, 10, -4 }, { 12777, 10, -4 }, { 4554, 10, -4 }, { 338, 10, -4 }, { -3161, 10, -4 }, { 22561, 10, -4 }, { 23864, 10, -4 }, { 8211, 10, -4 }, { 2662, 10, -4 }, { -12767, 10, -4 }, { -1272, 10, -4 }, { -3864, 10, -4 }, { -6944, 10, -4 }, { -14658, 10, -4 }, { -156, 10, -2 }, { -8425, 10, -4 }, { 31313, 10, -4 }, { 33576, 10, -4 }, { 16706, 10, -4 }, { 8658, 10, -4 }, { -18864, 10, -4 }, { -3906, 10, -4 }, { 9135, 10, -4 }, { -7551, 10, -4 }, { -5373, 10, -4 }, { -8402, 10, -4 }, { -22135, 10, -4 } }, z { { -5461, 10, -4 }, { -3443, 10, -4 }, { -2421, 10, -4 }, { 2009, 10, -4 }, { -1913, 10, -4 }, { -3027, 10, -4 }, { -22, 10, -3 }, { -4454, 10, -4 }, { -8581, 10, -4 }, { 3418, 10, -4 }, { 9, 10, -2 }, { 4493, 10, -4 }, { 13593, 10, -4 }, { -313, 10, -3 }, { -23389, 10, -4 }, { 302, 10, -3 }, { 19045, 10, -4 }, { 10683, 10, -4 }, { -112, 10, -3 }, { -7658, 10, -4 }, { 6464, 10, -4 }, { 2024, 10, -4 }, { 7548, 10, -4 }, { 20256, 10, -4 }, { -9504, 10, -4 }, { -27323, 10, -4 }, { -25964, 10, -4 }, { -28485, 10, -4 }, { 4857, 10, -4 }, { 29801, 10, -4 }, { 14929, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0443901A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 686809, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 254, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10042902 136 17898840254912295706", "10062212 137 18260547801606780411", "10618630 7 18411419526783805044", "11046707 91 18335980895840957049", "11543360 7 15792017830590021495", "11578080 2 17822833339207812876", "12236239 1 17894919481992673852", "12346177 29 18341600487244431613", "12363563 72 18411698824370345663", "12403814 3 13110958691790923897", "12410352 35 18187076222250946666", "12553582 1 18408889546486441747", "12596599 1 18201731655819011043", "12670546 177 13840560604526528465", "12788726 201 18263940868325297761", "13140716 1 18342737438102399641", "13583140 156 14476948009014005359", "13675066 3 17418094299765090429", "14178342 30 18197213651055809240", "14251764 38 14261086315555366803", "14289901 80 16272204210725376225", "15239191 94 18260546723063697283", "15342816 4 18335422417080288494", "15885798 251 18410855473435297273", "16752209 62 18262228911767529005", "17804303 29 18343867697258486321", "1813 80 17822016388834377925", "18186145 218 12685089263487563165", "18222031 100 18130224973342022231", "18915474 69 18113060436943413670", "19049666 15 17057529119833782284", "19422 9 17968104058100579696", "200 152 16805324349471657888", "20281475 54 18334857246734354429", "20291156 8 18334574650570764929", "2255824 54 17968384562488638764", "22646028 28 18259701181663595042", "23366157 5 18046066222890720613", "23503958 8 18340200770282311986", "23559900 14 18202009798059576260", "23596394 208 14562527362700938970", "238 59 14996279202337388160", "2838139 119 14116411416637883811", "3004659 81 18040433282823355158", "465052 167 18188504539980402819", "474 4 17460052862494888916", "5104073 3 18270967946444297793", "5902787 121 18412261761280830425", "602551 16 18343019952529481810", "633830 44 15502372309990846053", "7970288 3 18409728499471042011", "90316 7 18410293571443879497", "960060 61 17313100882188328647" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 3734, 10, -1 }, { 931, 10, -2 }, { 22, 10, -1 }, { 138, 10, -2 }, { 9, 10, -1 }, { 3, 10, -2 }, { -18, 10, -2 }, { 531, 10, -2 }, { 8, 10, -1 }, { 208, 10, -2 }, { 5, 10, -2 }, { -22, 10, -1 }, { 16, 10, -2 }, { -78, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 824169, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2007, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 8, 10, 14, 16, 11, 12, 7, 4, 5, 13, 9, 3, 15, 2, 17, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "28", "1 -0.17", "10 -0.15", "11 -0.15", "12 -0.18", "13 -0.15", "14 -0.15", "15 0.14", "16 -0.14", "17 -0.15", "18 -0.15", "19 0.71", "2 -0.23", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "4 0.03", "5 0.08", "6 0.08", "7 0.08", "8 -0.15", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 2, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "5", "1 1 acceptor", "1 3 acceptor", "6 2 4 5 12 16 19 rings", "6 4 5 6 8 10 11 rings", "6 7 9 13 14 17 18 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 } } }