PC-Compounds ::= { { id { id cid 54683839 }, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, element { o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31 }, aid2 { 7, 8, 11, 22, 13, 25, 19, 44, 22, 32, 58, 14, 17, 18, 9, 10, 13, 15, 11, 16, 12, 13, 19, 15, 33, 34, 21, 35, 36, 37, 38, 39, 40, 41, 42, 20, 22, 23, 24, 43, 26, 27, 28, 29, 45, 46, 47, 30, 48, 31, 49, 50, 51, 52, 53, 54, 55, 32, 56, 32, 57 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { -38209, 10, -4 }, { 5014, 10, -4 }, { 88, 10, -4 }, { 22913, 10, -4 }, { 25462, 10, -4 }, { 81351, 10, -4 }, { -47283, 10, -4 }, { -24772, 10, -4 }, { -19096, 10, -4 }, { -16595, 10, -4 }, { -2769, 10, -4 }, { 32, 10, -2 }, { -5145, 10, -4 }, { -40879, 10, -4 }, { -27679, 10, -4 }, { -2255, 10, -3 }, { -5565, 10, -3 }, { -56318, 10, -4 }, { 17794, 10, -4 }, { 25265, 10, -4 }, { -28899, 10, -4 }, { 18866, 10, -4 }, { 39969, 10, -4 }, { -41677, 10, -4 }, { 3303, 10, -4 }, { 47673, 10, -4 }, { 46173, 10, -4 }, { -51626, 10, -4 }, { -47364, 10, -4 }, { 61579, 10, -4 }, { 60079, 10, -4 }, { 67782, 10, -4 }, { -47388, 10, -4 }, { -23604, 10, -4 }, { -29283, 10, -4 }, { -14968, 10, -4 }, { -634, 10, -2 }, { -49298, 10, -4 }, { -60512, 10, -4 }, { -50438, 10, -4 }, { -64029, 10, -4 }, { -61287, 10, -4 }, { -22121, 10, -4 }, { 32596, 10, -4 }, { 10083, 10, -4 }, { -5723, 10, -4 }, { 8252, 10, -4 }, { 42981, 10, -4 }, { 40302, 10, -4 }, { -53819, 10, -4 }, { -61012, 10, -4 }, { -48655, 10, -4 }, { -55333, 10, -4 }, { -51477, 10, -4 }, { -39722, 10, -4 }, { 67468, 10, -4 }, { 64854, 10, -4 }, { 85065, 10, -4 } }, y { { 2501, 10, -4 }, { -16582, 10, -4 }, { 30024, 10, -4 }, { 19721, 10, -4 }, { -26524, 10, -4 }, { -1925, 10, -4 }, { 13404, 10, -4 }, { 4512, 10, -4 }, { 16747, 10, -4 }, { -6511, 10, -4 }, { -5154, 10, -4 }, { 6878, 10, -4 }, { 17889, 10, -4 }, { 26576, 10, -4 }, { 28209, 10, -4 }, { -19671, 10, -4 }, { 15252, 10, -4 }, { 8776, 10, -4 }, { 7411, 10, -4 }, { -3539, 10, -4 }, { -26862, 10, -4 }, { -16425, 10, -4 }, { -313, 10, -3 }, { -30922, 10, -4 }, { 38974, 10, -4 }, { 177, 10, -4 }, { -6037, 10, -4 }, { -28317, 10, -4 }, { -38072, 10, -4 }, { 581, 10, -4 }, { -5635, 10, -4 }, { -2325, 10, -4 }, { 35067, 10, -4 }, { 37821, 10, -4 }, { -18079, 10, -4 }, { -2643, 10, -3 }, { 22894, 10, -4 }, { 18138, 10, -4 }, { 5853, 10, -4 }, { 6861, 10, -4 }, { 16178, 10, -4 }, { -671, 10, -4 }, { -29084, 10, -4 }, { 19207, 10, -4 }, { 46613, 10, -4 }, { 43945, 10, -4 }, { 33854, 10, -4 }, { 2467, 10, -4 }, { -8632, 10, -4 }, { -37652, 10, -4 }, { -24639, 10, -4 }, { -20868, 10, -4 }, { -3213, 10, -3 }, { -47772, 10, -4 }, { -39873, 10, -4 }, { 3174, 10, -4 }, { -7907, 10, -4 }, { 534, 10, -4 } }, z { { -3529, 10, -4 }, { -59, 10, -2 }, { 6184, 10, -4 }, { 4895, 10, -4 }, { -7238, 10, -4 }, { 2908, 10, -4 }, { -835, 10, -4 }, { -2137, 10, -4 }, { 146, 10, -3 }, { -4572, 10, -4 }, { -3346, 10, -4 }, { 231, 10, -4 }, { 2631, 10, -4 }, { 2858, 10, -4 }, { 3944, 10, -4 }, { -8446, 10, -4 }, { -13551, 10, -4 }, { 10657, 10, -4 }, { 1296, 10, -4 }, { -1137, 10, -4 }, { 3185, 10, -4 }, { -4974, 10, -4 }, { -82, 10, -4 }, { 4457, 10, -4 }, { -4409, 10, -4 }, { -1123, 10, -3 }, { 12069, 10, -4 }, { -6542, 10, -4 }, { 16383, 10, -4 }, { -10227, 10, -4 }, { 13073, 10, -4 }, { 1924, 10, -4 }, { 4798, 10, -4 }, { 6799, 10, -4 }, { -16908, 10, -4 }, { -12586, 10, -4 }, { -12301, 10, -4 }, { -22014, 10, -4 }, { -16423, 10, -4 }, { 19715, 10, -4 }, { 1306, 10, -3 }, { 8168, 10, -4 }, { 11425, 10, -4 }, { 535, 10, -3 }, { -498, 10, -4 }, { -8079, 10, -4 }, { -12731, 10, -4 }, { -20768, 10, -4 }, { 20845, 10, -4 }, { -11833, 10, -4 }, { -2234, 10, -4 }, { -13917, 10, -4 }, { 20968, 10, -4 }, { 13411, 10, -4 }, { 24015, 10, -4 }, { -18984, 10, -4 }, { 22565, 10, -4 }, { -5739, 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 "034268BF00000003" }, { 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 { 1185869, 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 { 55877, 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 { "10050765 1 18265895946192005425", "10290309 65 18193559965543566055", "10411042 1 18195807595202482663", "10675989 125 16965191996237819693", "10906281 52 18200886058584391933", "1100329 8 18410858780792418737", "11578080 2 12894532991864641009", "11963148 33 18410285896321841446", "12035758 1 18339942441427444737", "12107698 1 18337670939918855267", "12166972 35 17749953387997036038", "12236239 1 18113617885655444262", "12608794 3 18122371174781055827", "12645989 146 18125999615046037375", "12788726 201 18262796238298186216", "12838862 33 18269254803621934997", "13140716 1 18341044198701176152", "13540713 4 18195230342865527865", "13782708 43 17489310763751580926", "140371 6 18342185422909074701", "14856354 85 18410296908268835319", "15001296 14 18334581274207628788", "15021287 119 17168151134811858293", "15131766 46 16734697344620937228", "16087824 20 18412262802076614741", "17492 89 18120653788914833529", "17686467 74 18337383955432852232", "18603816 31 16225761908967392808", "18608769 82 18343303686221250531", "21033648 29 17489008436476338082", "21236236 1 18411138060708570615", "22182313 1 17917167029891221255", "22311459 1 18411981317112348340", "23559900 14 18342166799809573249", "23569943 247 16198758895579874942", "3178227 256 18336279951263912681", "335352 9 18412258433393397853", "3383291 50 18272365400096458015", "350125 39 18341054119800887845", "4073 2 18409732837893984402", "4616759 239 17988637458997280954", "469060 322 18340223958847770570", "5104073 3 18341611572301919432", "5171179 24 18056752354967735969", "59755656 215 18270961237663176364" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62333, 10, -2 }, { 1584, 10, -2 }, { 41, 10, -1 }, { 109, 10, -2 }, { 2056, 10, -2 }, { 31, 10, -2 }, { -9, 10, -2 }, { 442, 10, -2 }, { -14, 10, -1 }, { -723, 10, -2 }, { -6, 10, -1 }, { -8, 10, -2 }, { 34, 10, -2 }, { 59, 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 { 1367507, 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 { 3382, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 5, 15, 13, 10, 16, 2, 12, 9, 8, 14, 7, 1, 11, 6, 4 } } } } }, 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 { "39", "1 -0.36", "10 -0.14", "11 0.08", "12 0.03", "13 0.08", "14 -0.29", "15 -0.18", "16 0.28", "19 0.05", "2 -0.23", "20 -0.01", "21 -0.29", "22 0.71", "23 0.03", "24 -0.28", "25 0.28", "26 -0.15", "27 -0.15", "28 0.14", "29 0.14", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.08", "33 0.15", "34 0.15", "4 -0.53", "43 0.15", "44 0.45", "48 0.15", "49 0.15", "5 -0.57", "56 0.15", "57 0.15", "58 0.45", "6 -0.53", "7 0.42", "8 0.08", "9 0.03" } }, { 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 { 44, 10, -1 } }, { 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 { "11", "1 1 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 donor", "3 24 28 29 hydrophobe", "3 7 17 18 hydrophobe", "6 1 7 8 9 14 15 rings", "6 2 11 12 19 20 22 rings", "6 23 26 27 30 31 32 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 32, 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 8 } } }