PC-Compounds ::= { { id { id cid 71195540 }, 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 }, element { f, f, f, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14 }, aid2 { 15, 15, 15, 9, 12, 16, 7, 8, 17, 18, 9, 19, 20, 11, 21, 22, 10, 13, 16, 23, 24, 25, 14, 15, 14, 26, 27 }, order { single, single, single, single, double, triple, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -34161, 10, -4 }, { -4106, 10, -3 }, { -29732, 10, -4 }, { -6702, 10, -4 }, { 27815, 10, -4 }, { 2599, 10, -3 }, { 16916, 10, -4 }, { 38151, 10, -4 }, { 4708, 10, -4 }, { 5543, 10, -4 }, { 47001, 10, -4 }, { -17796, 10, -4 }, { -6081, 10, -4 }, { -18015, 10, -4 }, { -30411, 10, -4 }, { 17833, 10, -4 }, { 29406, 10, -4 }, { 20304, 10, -4 }, { 22398, 10, -4 }, { 13692, 10, -4 }, { 4402, 10, -3 }, { 34874, 10, -4 }, { 41508, 10, -4 }, { 55636, 10, -4 }, { 50715, 10, -4 }, { -6001, 10, -4 }, { -27083, 10, -4 } }, y { { 12081, 10, -4 }, { 285, 10, -4 }, { 18547, 10, -4 }, { 583, 10, -3 }, { -27845, 10, -4 }, { 10216, 10, -4 }, { 5908, 10, -4 }, { 17947, 10, -4 }, { -142, 10, -3 }, { -14644, 10, -4 }, { 22604, 10, -4 }, { -514, 10, -4 }, { -20826, 10, -4 }, { -13696, 10, -4 }, { 7455, 10, -4 }, { -21929, 10, -4 }, { 1565, 10, -4 }, { 1654, 10, -3 }, { -275, 10, -4 }, { 14806, 10, -4 }, { 11607, 10, -4 }, { 26674, 10, -4 }, { 29236, 10, -4 }, { 281, 10, -2 }, { 14094, 10, -4 }, { -31184, 10, -4 }, { -18507, 10, -4 } }, z { { -11828, 10, -4 }, { 5085, 10, -4 }, { 8394, 10, -4 }, { -4168, 10, -4 }, { -751, 10, -4 }, { 2302, 10, -4 }, { -9243, 10, -4 }, { -28, 10, -2 }, { -43, 10, -2 }, { -248, 10, -4 }, { 8652, 10, -4 }, { 242, 10, -4 }, { 4224, 10, -4 }, { 4504, 10, -4 }, { 46, 10, -3 }, { -525, 10, -4 }, { 8091, 10, -4 }, { 9247, 10, -4 }, { -16455, 10, -4 }, { -14811, 10, -4 }, { -9547, 10, -4 }, { -8568, 10, -4 }, { 15411, 10, -4 }, { 4775, 10, -4 }, { 1445, 10, -3 }, { 7527, 10, -4 }, { 7999, 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 "043E5B9400000001" }, { 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 { 19912, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, 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 { "10465860 228 18410862018891622816", "10608611 8 18334577897718950069", "11543360 7 16056599901909053644", "11680986 33 18334306352670159170", "12173636 292 17978790443824096540", "12251169 10 17822852108003236388", "12346645 44 18412545444023445640", "13140716 1 18335145237208485139", "13380535 21 18335152993708288422", "13380535 76 18334857267987839554", "14123255 52 18339920523829914360", "14178342 30 18115593784727252066", "14897335 6 18410009957171983079", "15042514 8 17615974743562937602", "15219456 202 18334296448359211703", "15536298 74 18411705357031609086", "16945 1 18046081598656966175", "18186145 218 18339652118143020125", "204376 136 18337111279936561636", "20510252 161 17981616171195055400", "20645477 56 18267871773066410232", "20671657 1 18339365162909638174", "212916 134 18128239272749137416", "21452121 103 18336260137492942953", "21501502 16 18411695495665579479", "21524375 3 18337670931296733068", "23382010 3 13973683987971360028", "23402539 116 18051406568030594479", "23419403 2 14279026965192022475", "23559900 14 18268707212925244898", "2748010 2 18261127256851027527", "305870 269 18410293648826526526", "3071541 12 18339647728892295126", "3091708 16 9333428173445613362", "5104073 3 18262811674890053105", "5706482 22 18264481969953683122", "58807428 26 18186795915964192194", "69474 34 18118950418139758042", "7364860 26 18340772546493869934", "84936 182 18273214158184108512", "90316 7 17314213618205298508" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 29749, 10, -2 }, { 724, 10, -2 }, { 282, 10, -2 }, { 86, 10, -2 }, { 265, 10, -2 }, { 158, 10, -2 }, { 5, 10, -2 }, { -604, 10, -2 }, { -123, 10, -2 }, { 177, 10, -2 }, { -29, 10, -2 }, { 1, 10, -2 }, { -26, 10, -2 }, { 58, 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 { 612548, 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 { 1719, 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, 4, 2, 8, 6, 9, 7, 3, 5 } } } } }, 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 { "15", "1 -0.34", "10 0.07", "12 0.17", "13 -0.15", "14 -0.15", "15 1.16", "16 0.48", "2 -0.34", "26 0.15", "27 0.15", "3 -0.34", "4 -0.62", "5 -0.56", "7 0.14", "9 0.17" } }, { 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 { 4, 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 { "4", "1 11 hydrophobe", "1 4 acceptor", "1 5 acceptor", "6 4 9 10 12 13 14 rings" } } }, count { heavy-atom 16, 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 2 } } }