PC-Compounds ::= { { id { id cid 70995413 }, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 15, 15, 16, 16 }, aid2 { 9, 29, 14, 30, 17, 31, 5, 6, 18, 19, 7, 8, 9, 11, 10, 12, 13, 20, 15, 14, 21, 16, 22, 23, 24, 25, 14, 26, 17, 27, 17, 28 }, order { single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { 21339, 10, -4 }, { -46922, 10, -4 }, { 47071, 10, -4 }, { -141, 10, -4 }, { -1258, 10, -3 }, { 12533, 10, -4 }, { -22735, 10, -4 }, { -13964, 10, -4 }, { 22643, 10, -4 }, { -34274, 10, -4 }, { 14031, 10, -4 }, { -21477, 10, -4 }, { -25504, 10, -4 }, { -35659, 10, -4 }, { 3425, 10, -3 }, { 2564, 10, -3 }, { 3575, 10, -3 }, { -142, 10, -4 }, { 16, 10, -3 }, { -6195, 10, -4 }, { -42254, 10, -4 }, { 6291, 10, -4 }, { -20668, 10, -4 }, { -12817, 10, -4 }, { -30268, 10, -4 }, { -26469, 10, -4 }, { 42137, 10, -4 }, { 26756, 10, -4 }, { 29303, 10, -4 }, { -46188, 10, -4 }, { 52978, 10, -4 } }, y { { 1235, 10, -3 }, { -1716, 10, -3 }, { -15182, 10, -4 }, { 14398, 10, -4 }, { 6146, 10, -4 }, { 6529, 10, -4 }, { 8965, 10, -4 }, { -4508, 10, -4 }, { 5896, 10, -4 }, { 113, 10, -3 }, { -135, 10, -4 }, { 20317, 10, -4 }, { -1234, 10, -3 }, { -9522, 10, -4 }, { -1399, 10, -4 }, { -7427, 10, -4 }, { -806, 10, -3 }, { 22763, 10, -4 }, { 19243, 10, -4 }, { -6805, 10, -4 }, { 3237, 10, -4 }, { 302, 10, -4 }, { 29852, 10, -4 }, { 18945, 10, -4 }, { 21061, 10, -4 }, { -20599, 10, -4 }, { -19, 10, -2 }, { -12583, 10, -4 }, { 10775, 10, -4 }, { -2406, 10, -3 }, { -1454, 10, -3 } }, z { { 21671, 10, -4 }, { 1605, 10, -4 }, { -7507, 10, -4 }, { 2769, 10, -4 }, { 2313, 10, -4 }, { 151, 10, -4 }, { -6827, 10, -4 }, { 11211, 10, -4 }, { 9742, 10, -4 }, { -7066, 10, -4 }, { -12011, 10, -4 }, { -16447, 10, -4 }, { 10973, 10, -4 }, { 1834, 10, -4 }, { 7169, 10, -4 }, { -14586, 10, -4 }, { -4995, 10, -4 }, { -4292, 10, -4 }, { 12614, 10, -4 }, { 18457, 10, -4 }, { -14144, 10, -4 }, { -19625, 10, -4 }, { -11123, 10, -4 }, { -23003, 10, -4 }, { -2295, 10, -3 }, { 1797, 10, -3 }, { 14638, 10, -4 }, { -24085, 10, -4 }, { 27025, 10, -4 }, { 8421, 10, -4 }, { 194, 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 "043B4DD500000005" }, { 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 { 464483, 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 { 25373, 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 71 17748832916390882236", "10751810 167 17167582687168233995", "11031198 65 12829491441436230816", "11471102 22 17632293480166514688", "11543360 7 17967828128237586188", "11582403 64 16323631612051884560", "11796584 16 18119525432550974294", "12202030 40 18342179963862586572", "12236239 1 16226042262878678933", "12251169 10 14908185235123531741", "12363563 72 18412552015186187015", "12553582 1 17603870026752122081", "13296908 3 18342453742258065208", "13693222 15 17060336318652535768", "13965767 371 13611478361686189691", "14386348 63 18342176665327807247", "15375462 189 15697999638959920082", "15653759 3 18411981342960753756", "16752209 62 17676477350797107003", "16945 1 17894343372169936185", "17870717 6 18188502263131063694", "1813 80 16414654687306284708", "19050596 39 14979953683357477071", "19141452 34 18271809081725392655", "19433438 48 15338827634538872548", "19862831 5 16226052214233371303", "200 152 16702009851627052797", "20645476 183 15791733039946324027", "20645477 70 17632282454674359804", "20871999 31 18040440962256379644", "231179 274 11241974784960084470", "23402539 116 17749385953812868895", "23402655 69 14418129616989819454", "23403322 49 18338240362329878518", "23557571 272 18114455755537710780", "23559900 14 18261384525734669820", "23598291 2 16081918231570539000", "26918003 58 17418094304218443243", "3082319 5 16298386863731846092", "31174 14 17846214513784779008", "3286 77 17989494042969140859", "474 4 15983391179421059824", "5262128 65 17532114789347047252", "6049 1 18341606018798714560", "7097593 13 14620524363187786388", "74978 22 16298394590383344804", "7615 1 15936955362911119508", "77492 1 16226038955717074208", "8030462 33 16370725941347306681", "90316 7 14405189447784382419" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 33224, 10, -2 }, { 796, 10, -2 }, { 167, 10, -2 }, { 152, 10, -2 }, { 81, 10, -2 }, { 51, 10, -2 }, { 39, 10, -2 }, { -345, 10, -2 }, { -256, 10, -2 }, { -195, 10, -2 }, { -22, 10, -2 }, { 157, 10, -2 }, { 0, 10, 0 }, { 47, 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 { 717907, 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 { 1832, 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 { 5, 7, 12, 6, 4, 8, 1, 11, 9, 3, 2, 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 { "26", "1 -0.53", "10 -0.15", "11 -0.15", "12 0.14", "13 -0.15", "14 0.08", "15 -0.15", "16 -0.15", "17 0.08", "2 -0.53", "20 0.15", "21 0.15", "22 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.45", "3 -0.53", "30 0.45", "31 0.45", "4 0.29", "5 -0.14", "6 -0.14", "7 -0.14", "8 -0.15", "9 0.08" } }, { 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 donor", "1 2 donor", "1 3 donor", "6 5 7 8 10 13 14 rings", "6 6 9 11 15 16 17 rings" } } }, count { heavy-atom 17, 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 81 } } }