PC-Compounds ::= { { id { id cid 74627698 }, 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 }, element { f, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17 }, aid2 { 19, 20, 20, 20, 9, 13, 18, 8, 9, 18, 21, 11, 12, 10, 14, 22, 16, 23, 17, 24, 15, 20, 15, 25, 26, 19, 27, 19, 28 }, order { single, single, single, single, double, single, triple, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 18, below 21, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 4752, 10, -3 }, { -22124, 10, -4 }, { -31908, 10, -4 }, { -41928, 10, -4 }, { -11699, 10, -4 }, { 587, 10, -3 }, { 7402, 10, -4 }, { 18046, 10, -4 }, { -6289, 10, -4 }, { -12346, 10, -4 }, { 24418, 10, -4 }, { 21632, 10, -4 }, { -23766, 10, -4 }, { -24754, 10, -4 }, { -30642, 10, -4 }, { 34373, 10, -4 }, { 31586, 10, -4 }, { 6437, 10, -4 }, { 37957, 10, -4 }, { -29785, 10, -4 }, { 10507, 10, -4 }, { -7705, 10, -4 }, { 21722, 10, -4 }, { 16755, 10, -4 }, { -29823, 10, -4 }, { -40318, 10, -4 }, { 39334, 10, -4 }, { 34351, 10, -4 } }, y { { -22414, 10, -4 }, { -25748, 10, -4 }, { -12106, 10, -4 }, { -18055, 10, -4 }, { 1388, 10, -4 }, { 27927, 10, -4 }, { 1675, 10, -3 }, { 6357, 10, -4 }, { 11886, 10, -4 }, { 18297, 10, -4 }, { 4108, 10, -4 }, { -1113, 10, -4 }, { -2863, 10, -4 }, { 13636, 10, -4 }, { 2858, 10, -4 }, { -5612, 10, -4 }, { -10835, 10, -4 }, { 23077, 10, -4 }, { -13084, 10, -4 }, { -14453, 10, -4 }, { 25, 10, -1 }, { 26699, 10, -4 }, { 9846, 10, -4 }, { 205, 10, -4 }, { 18394, 10, -4 }, { -782, 10, -4 }, { -7368, 10, -4 }, { -16688, 10, -4 } }, z { { -3578, 10, -4 }, { 4443, 10, -4 }, { 18174, 10, -4 }, { -183, 10, -4 }, { 2039, 10, -4 }, { 24381, 10, -4 }, { 37, 10, -3 }, { -676, 10, -4 }, { -4541, 10, -4 }, { -15227, 10, -4 }, { -12879, 10, -4 }, { 10544, 10, -4 }, { -2329, 10, -4 }, { -19429, 10, -4 }, { -12911, 10, -4 }, { -13863, 10, -4 }, { 9562, 10, -4 }, { 13851, 10, -4 }, { -2641, 10, -4 }, { 4892, 10, -4 }, { -6228, 10, -4 }, { -20276, 10, -4 }, { -21707, 10, -4 }, { 20159, 10, -4 }, { -2777, 10, -3 }, { -16184, 10, -4 }, { -23362, 10, -4 }, { 18283, 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 "0472BA7200000001" }, { 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 { 409081, 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 { "11578080 2 18408885178463445777", "11582403 64 15673693856566064717", "121448 382 13840557318713386864", "12202030 40 18337382850692301005", "12363563 72 17916853639244219916", "12506688 2 18412267267671282642", "12553582 1 17823420581453483475", "12633257 1 18059032656253209267", "12707595 3 18272366494732272204", "12714826 92 18261115153506093011", "12788726 201 17697871475940957632", "12824470 246 18336274474156820768", "12892183 10 12822999920733526044", "13296908 3 18411975871288463284", "13533116 47 18056765562414618715", "14115302 16 18115580435842354428", "14251764 30 17386873723319733651", "14863182 85 16897651783833391583", "15422964 175 17917442977402919934", "16752209 62 17386823107361725501", "16945 1 18116705227558022108", "18186145 218 12685377305875392608", "20361792 2 17632290164351814828", "20645476 183 17387683912811912341", "21061003 4 18131069333415023781", "21634736 98 17676211290389592902", "23526113 38 18198316555476075752", "23557571 272 17968083265963797188", "23559900 14 18187352255604404716", "23598291 2 15358799116443354005", "27216 239 10015282642419113687", "2748010 2 18116975870927652309", "3082319 5 17022621949023187550", "31174 14 18057318598976566897", "3286 77 18200877391440433327", "4280585 95 17176861230285166890", "484985 159 18125452903377173978", "57003041 14 18408888442643196237", "6049 1 18336817697552610045", "81228 2 17629200407960939192", "90316 7 14620794885971654915" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 37253, 10, -2 }, { 722, 10, -2 }, { 263, 10, -2 }, { 183, 10, -2 }, { 217, 10, -2 }, { 3, 10, -2 }, { 44, 10, -2 }, { -593, 10, -2 }, { -151, 10, -2 }, { -69, 10, -2 }, { 105, 10, -2 }, { -19, 10, -2 }, { 107, 10, -2 }, { 154, 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 { 80563, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 203, 10, 0 } } } } }, 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, 10, 4, 5, 12, 6, 9, 8, 3, 11, 7, 2 } } } } }, 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 { "27", "1 -0.19", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.17", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.36", "19 0.19", "2 -0.34", "20 1.16", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.34", "4 -0.34", "5 -0.62", "6 -0.56", "7 0.49", "8 -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 { 3, 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 5 acceptor", "1 6 acceptor", "6 5 9 10 13 14 15 rings", "6 8 11 12 16 17 19 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }