PC-Compounds ::= { { id { id cid 71195539 }, 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 { f, f, f, n, n, 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, 2, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 18, 18, 18, 13, 15, 19, 7, 8, 12, 20, 9, 21, 22, 10, 23, 24, 11, 25, 26, 11, 27, 28, 29, 30, 13, 31, 32, 14, 16, 19, 17, 18, 17, 33, 34 }, order { single, single, single, single, double, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 32, 33, 34 }, conformers { { x { { -44251, 10, -4 }, { -35733, 10, -4 }, { -27914, 10, -4 }, { -10707, 10, -4 }, { 127, 10, -2 }, { 21446, 10, -4 }, { 35771, 10, -4 }, { 18835, 10, -4 }, { 46092, 10, -4 }, { 29183, 10, -4 }, { 43412, 10, -4 }, { 11299, 10, -4 }, { -1949, 10, -4 }, { -4608, 10, -4 }, { -22702, 10, -4 }, { -17056, 10, -4 }, { -26331, 10, -4 }, { -32429, 10, -4 }, { 4942, 10, -4 }, { 20518, 10, -4 }, { 36978, 10, -4 }, { 37723, 10, -4 }, { 8905, 10, -4 }, { 19047, 10, -4 }, { 45908, 10, -4 }, { 56136, 10, -4 }, { 27388, 10, -4 }, { 28016, 10, -4 }, { 50572, 10, -4 }, { 45015, 10, -4 }, { 9786, 10, -4 }, { 15087, 10, -4 }, { -19678, 10, -4 }, { -36044, 10, -4 } }, y { { 9551, 10, -4 }, { 16067, 10, -4 }, { 23897, 10, -4 }, { 3129, 10, -4 }, { -3851, 10, -3 }, { 1345, 10, -4 }, { -111, 10, -3 }, { 16341, 10, -4 }, { 5285, 10, -4 }, { 22706, 10, -4 }, { 2017, 10, -3 }, { -4677, 10, -4 }, { -7152, 10, -4 }, { -1926, 10, -3 }, { 1148, 10, -4 }, { -20921, 10, -4 }, { -1057, 10, -3 }, { 12444, 10, -4 }, { -29883, 10, -4 }, { -3565, 10, -4 }, { 2961, 10, -4 }, { -11882, 10, -4 }, { 18033, 10, -4 }, { 21495, 10, -4 }, { 209, 10, -4 }, { 3872, 10, -4 }, { 33496, 10, -4 }, { 18643, 10, -4 }, { 24277, 10, -4 }, { 25463, 10, -4 }, { 2027, 10, -4 }, { -13973, 10, -4 }, { -30216, 10, -4 }, { -1186, 10, -3 } }, z { { -574, 10, -3 }, { 13174, 10, -4 }, { -5479, 10, -4 }, { 5675, 10, -4 }, { -1766, 10, -4 }, { 2055, 10, -4 }, { 6982, 10, -4 }, { 1, 10, -2 }, { -2279, 10, -4 }, { -9151, 10, -4 }, { -427, 10, -3 }, { 11755, 10, -4 }, { 5084, 10, -4 }, { -1107, 10, -4 }, { -236, 10, -4 }, { -7076, 10, -4 }, { -6678, 10, -4 }, { 429, 10, -4 }, { -1471, 10, -4 }, { -7737, 10, -4 }, { 17103, 10, -4 }, { 7628, 10, -4 }, { -4199, 10, -4 }, { 9787, 10, -4 }, { -12002, 10, -4 }, { 1868, 10, -4 }, { -9817, 10, -4 }, { -19274, 10, -4 }, { -11476, 10, -4 }, { 5204, 10, -4 }, { 20325, 10, -4 }, { 1617, 10, -3 }, { -12069, 10, -4 }, { -11325, 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 "043E5B9300000001" }, { 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 { 260207, 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 { 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 { "10366900 7 11603916493657618052", "12173636 292 18267578198955564142", "12500047 106 18269835483943626576", "12592029 89 18410862027249572619", "12788726 201 17757260853760613122", "13583140 156 17314784093125681227", "14123255 52 18408885131096667604", "14790565 3 18196097853429108865", "15534591 1 18336265742393440363", "15775835 57 18261110798420103228", "16752209 62 18198611323376580418", "17134986 127 18410011009591867022", "1741750 31 18339360880842815240", "17780758 139 10158050860886380140", "18186145 218 18343310253616415344", "18785283 64 18193287303417656259", "20510252 161 18126568053101739331", "20645476 183 18336823208043227498", "20645477 56 18269278044137983536", "20671657 1 18268433429881143767", "20871999 31 18128817628206605148", "21524375 3 18408601470013122059", "23366157 5 18189894214687297586", "23419403 2 17613486247542173875", "23557571 272 17550934219589345152", "23598291 2 18042386071820621858", "25147074 1 18058719209845941167", "2748010 2 16830079093266612618", "298252 57 18409447007577258330", "3071541 12 18196094339291610634", "474 4 18408602530880697499", "559249 180 18411134758580151594", "7364860 26 18196650696538732907", "7832392 63 18262798592240716724", "81228 2 17621587745684343579", "90525 40 18411135882890872886" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 35923, 10, -2 }, { 774, 10, -2 }, { 34, 10, -1 }, { 93, 10, -2 }, { 312, 10, -2 }, { 243, 10, -2 }, { -12, 10, -2 }, { -597, 10, -2 }, { 92, 10, -2 }, { -68, 10, -2 }, { 6, 10, -1 }, { -5, 10, -2 }, { -13, 10, -2 }, { -91, 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 { 754344, 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 { 2031, 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, 17, 15, 12, 11, 7, 8, 16, 6, 5, 4, 2, 3, 14, 13, 9, 10 } } } } }, 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", "12 0.14", "13 0.17", "14 0.07", "15 0.17", "16 -0.15", "17 -0.15", "18 1.16", "19 0.48", "2 -0.34", "3 -0.34", "33 0.15", "34 0.15", "4 -0.62", "5 -0.56" } }, { 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 { 42, 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 { "4", "1 4 acceptor", "1 5 acceptor", "6 4 13 14 15 16 17 rings", "6 6 7 8 9 10 11 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 2 } } }