PC-Compounds ::= { { id { id cid 70309224 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20 }, aid2 { 9, 5, 6, 9, 7, 17, 16, 38, 39, 7, 8, 21, 11, 22, 23, 12, 24, 25, 26, 10, 13, 14, 27, 28, 29, 15, 30, 16, 31, 18, 32, 19, 33, 20, 19, 34, 20, 35, 36, 37 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 7, bottom 8, below 21, parity any, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { -1582, 10, -4 }, { -2697, 10, -4 }, { -29451, 10, -4 }, { 52273, 10, -4 }, { -16126, 10, -4 }, { 3765, 10, -4 }, { -26385, 10, -4 }, { -16371, 10, -4 }, { 358, 10, -3 }, { 16905, 10, -4 }, { 11739, 10, -4 }, { -32019, 10, -4 }, { 28137, 10, -4 }, { 18451, 10, -4 }, { -41401, 10, -4 }, { 40916, 10, -4 }, { -38612, 10, -4 }, { 3123, 10, -3 }, { -44816, 10, -4 }, { 42462, 10, -4 }, { -1884, 10, -3 }, { -3795, 10, -4 }, { 10431, 10, -4 }, { -13927, 10, -4 }, { -26282, 10, -4 }, { -9143, 10, -4 }, { 16795, 10, -4 }, { 5176, 10, -4 }, { 19318, 10, -4 }, { -29278, 10, -4 }, { 26932, 10, -4 }, { 9766, 10, -4 }, { -4604, 10, -3 }, { -40923, 10, -4 }, { 32432, 10, -4 }, { -52102, 10, -4 }, { 52366, 10, -4 }, { 6154, 10, -3 }, { 51158, 10, -4 } }, y { { 4278, 10, -4 }, { -971, 10, -3 }, { 1931, 10, -4 }, { -4716, 10, -4 }, { -14819, 10, -4 }, { -14913, 10, -4 }, { -3693, 10, -4 }, { -22761, 10, -4 }, { -371, 10, -4 }, { 4363, 10, -4 }, { -27436, 10, -4 }, { 132, 10, -4 }, { -2407, 10, -4 }, { 15669, 10, -4 }, { 10392, 10, -4 }, { 2127, 10, -4 }, { 11871, 10, -4 }, { 20205, 10, -4 }, { 16426, 10, -4 }, { 13433, 10, -4 }, { -2197, 10, -3 }, { -16923, 10, -4 }, { -7405, 10, -4 }, { -16744, 10, -4 }, { -27126, 10, -4 }, { -30989, 10, -4 }, { -30943, 10, -4 }, { -35486, 10, -4 }, { -25878, 10, -4 }, { -4619, 10, -4 }, { -11156, 10, -4 }, { 21017, 10, -4 }, { 13684, 10, -4 }, { 16246, 10, -4 }, { 29006, 10, -4 }, { 24443, 10, -4 }, { 17065, 10, -4 }, { -1442, 10, -4 }, { -12926, 10, -4 } }, z { { 15639, 10, -4 }, { -3055, 10, -4 }, { 11324, 10, -4 }, { 827, 10, -3 }, { -387, 10, -4 }, { -15024, 10, -4 }, { -58, 10, -3 }, { 12656, 10, -4 }, { 539, 10, -3 }, { 1985, 10, -4 }, { -12022, 10, -4 }, { -12647, 10, -4 }, { 6735, 10, -4 }, { -6039, 10, -4 }, { -12485, 10, -4 }, { 3461, 10, -4 }, { 11088, 10, -4 }, { -9311, 10, -4 }, { -432, 10, -4 }, { -4564, 10, -4 }, { -827, 10, -3 }, { -22701, 10, -4 }, { -1935, 10, -3 }, { 21467, 10, -4 }, { 14347, 10, -4 }, { 12294, 10, -4 }, { -21076, 10, -4 }, { -855, 10, -3 }, { -4327, 10, -4 }, { -22005, 10, -4 }, { 13087, 10, -4 }, { -9798, 10, -4 }, { -21735, 10, -4 }, { 20744, 10, -4 }, { -1556, 10, -3 }, { -69, 10, -4 }, { -7185, 10, -4 }, { 5887, 10, -4 }, { 14069, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0430D56800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 681574, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30449, 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 { "11046707 91 8070028857044320945", "11405975 8 18040431131434922464", "121448 382 17060334162679485719", "12633257 1 17967803942955222698", "12788726 201 17977368761830220746", "13103583 49 7853284423827360789", "13464514 151 18271812259351942259", "13544653 18 10303817596208301957", "13583140 156 17603586331097880579", "14178342 30 13768200550607928785", "14251751 93 18269553999628304526", "15163728 17 18191896550110176188", "1601671 61 18408324380799550356", "16752209 62 18058441187453373814", "17349148 13 18202004300416657906", "18186145 218 18335426754886480830", "19862831 5 16343706525652953117", "200 152 11959730473355290633", "21033648 144 18261662791822548629", "21033648 29 16733527386871116685", "21524375 3 18411131450911839383", "22907989 373 17981324804987861663", "22950370 63 11963388510107800224", "231179 274 18187642466596998277", "23402539 116 18342731901657426729", "23493267 7 18336830882906906914", "23559900 14 18340774728474841590", "25 1 18271808999619366801", "4325135 7 18413385450381711743", "474 4 18411699846852059071", "4921388 177 15267062579841041021", "5104073 3 18041837432645561680", "56616090 46 18188492371721036919", "6913067 236 11671486843245895602", "83771 10 9583514330834299783" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39078, 10, -2 }, { 915, 10, -2 }, { 229, 10, -2 }, { 141, 10, -2 }, { 177, 10, -2 }, { 96, 10, -2 }, { 6, 10, -2 }, { -495, 10, -2 }, { -39, 10, -2 }, { 5, 10, -2 }, { 56, 10, -2 }, { -56, 10, -2 }, { 27, 10, -2 }, { -12, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 825939, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2181, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 66, 52, 115, 81, 24, 131, 83, 136, 123, 58, 93, 109, 74, 88, 41, 119, 139, 80, 111, 28, 102, 90, 48, 134, 61, 135, 77, 45, 120, 113, 108, 140, 89, 71, 30, 82, 42, 78, 50, 44, 112, 121, 126, 79, 103, 99, 118, 92, 26, 97, 107, 14, 95, 55, 96, 125, 63, 49, 18, 21, 122, 124, 91, 32, 8, 127, 73, 67, 10, 101, 33, 20, 130, 39, 72, 12, 16, 7, 65, 116, 37, 35, 129, 105, 137, 4, 11, 46, 19, 9, 114, 51, 22, 43, 100, 13, 69, 36, 87, 40, 84, 17, 98, 85, 5, 27, 117, 25, 57, 133, 110, 76, 6, 132, 70, 54, 3, 34, 47, 68, 29, 138, 56, 64, 23, 38, 104, 128, 60, 53, 15, 106, 62, 94, 31, 59, 2, 75, 86 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.57", "10 0.09", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.1", "17 0.16", "18 -0.15", "19 -0.15", "2 -0.66", "20 -0.15", "3 -0.62", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.4", "39 0.4", "4 -0.9", "5 0.44", "6 0.3", "7 0.17", "9 0.54" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 1 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 10 13 14 16 18 20 rings", "6 3 7 12 15 17 19 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }