PC-Compounds ::= { { id { id cid 49791003 }, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, element { f, o, o, o, o, n, n, n, c, c, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 21, 22, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 21, 10, 12, 23, 28, 19, 26, 29, 7, 13, 40, 11, 19, 20, 42, 10, 11, 15, 16, 14, 17, 18, 30, 14, 19, 31, 21, 32, 22, 33, 34, 35, 36, 37, 38, 39, 23, 24, 22, 41, 25, 27, 43, 26, 44, 27, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { -63635, 10, -4 }, { -30285, 10, -4 }, { 30633, 10, -4 }, { 17716, 10, -4 }, { 74586, 10, -4 }, { -10538, 10, -4 }, { -235, 10, -2 }, { 19541, 10, -4 }, { -35145, 10, -4 }, { -38425, 10, -4 }, { -23038, 10, -4 }, { -35844, 10, -4 }, { -1974, 10, -4 }, { -9885, 10, -4 }, { -4366, 10, -3 }, { -50221, 10, -4 }, { -27935, 10, -4 }, { -35695, 10, -4 }, { 12237, 10, -4 }, { 3353, 10, -3 }, { -55456, 10, -4 }, { -58737, 10, -4 }, { 38797, 10, -4 }, { 42059, 10, -4 }, { 52594, 10, -4 }, { 61123, 10, -4 }, { 55855, 10, -4 }, { 26, 10, -1 }, { 793, 10, -2 }, { -46245, 10, -4 }, { -6765, 10, -4 }, { -41277, 10, -4 }, { -52909, 10, -4 }, { -28316, 10, -4 }, { -31852, 10, -4 }, { -17361, 10, -4 }, { -41469, 10, -4 }, { -39867, 10, -4 }, { -25478, 10, -4 }, { -8247, 10, -4 }, { -67911, 10, -4 }, { 14211, 10, -4 }, { 38794, 10, -4 }, { 56094, 10, -4 }, { 62464, 10, -4 }, { 20432, 10, -4 }, { 34414, 10, -4 }, { 19314, 10, -4 }, { 75776, 10, -4 }, { 90223, 10, -4 }, { 76845, 10, -4 } }, y { { 16911, 10, -4 }, { -16536, 10, -4 }, { -14009, 10, -4 }, { 23227, 10, -4 }, { -1981, 10, -4 }, { 22931, 10, -4 }, { 20713, 10, -4 }, { 5926, 10, -4 }, { 5394, 10, -4 }, { -8063, 10, -4 }, { 10778, 10, -4 }, { -22887, 10, -4 }, { 1479, 10, -3 }, { 6684, 10, -4 }, { 13829, 10, -4 }, { -13087, 10, -4 }, { -18761, 10, -4 }, { -3796, 10, -3 }, { 15146, 10, -4 }, { 3819, 10, -4 }, { 8806, 10, -4 }, { -4653, 10, -4 }, { -6114, 10, -4 }, { 11803, 10, -4 }, { -8066, 10, -4 }, { -83, 10, -4 }, { 9851, 10, -4 }, { -26098, 10, -4 }, { -12311, 10, -4 }, { -19759, 10, -4 }, { -1091, 10, -4 }, { 24343, 10, -4 }, { -23554, 10, -4 }, { -7896, 10, -4 }, { -23515, 10, -4 }, { -21422, 10, -4 }, { -40779, 10, -4 }, { -43187, 10, -4 }, { -41556, 10, -4 }, { 30192, 10, -4 }, { -8564, 10, -4 }, { -278, 10, -4 }, { 19724, 10, -4 }, { -1593, 10, -3 }, { 16102, 10, -4 }, { -24023, 10, -4 }, { -32765, 10, -4 }, { -31072, 10, -4 }, { -2217, 10, -3 }, { -12421, 10, -4 }, { -10232, 10, -4 } }, z { { 22944, 10, -4 }, { -5096, 10, -4 }, { 16226, 10, -4 }, { -16064, 10, -4 }, { 2309, 10, -4 }, { -13807, 10, -4 }, { -11035, 10, -4 }, { -316, 10, -4 }, { 3471, 10, -4 }, { 1829, 10, -4 }, { -2121, 10, -4 }, { -16585, 10, -4 }, { -6993, 10, -4 }, { 777, 10, -4 }, { 10605, 10, -4 }, { 7324, 10, -4 }, { -28905, 10, -4 }, { -14541, 10, -4 }, { -817, 10, -3 }, { 433, 10, -4 }, { 161, 10, -2 }, { 14459, 10, -4 }, { 8687, 10, -4 }, { -719, 10, -3 }, { 9319, 10, -4 }, { 1697, 10, -4 }, { -6558, 10, -4 }, { 10249, 10, -4 }, { 10952, 10, -4 }, { -18235, 10, -4 }, { 7608, 10, -4 }, { 1203, 10, -3 }, { 6264, 10, -4 }, { -30235, 10, -4 }, { -37948, 10, -4 }, { -27832, 10, -4 }, { -5681, 10, -4 }, { -23203, 10, -4 }, { -12884, 10, -4 }, { -20481, 10, -4 }, { 18759, 10, -4 }, { 572, 10, -3 }, { -13767, 10, -4 }, { 15926, 10, -4 }, { -12504, 10, -4 }, { 1056, 10, -4 }, { 8109, 10, -4 }, { 17327, 10, -4 }, { 7735, 10, -4 }, { 10194, 10, -4 }, { 21422, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7C01B00000001" }, { 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 { 1008942, 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 { 55823, 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 { "10305334 12 18408890646584509243", "10319926 262 17489591202854747209", "10622 236 17981316013380282679", "11135926 11 17749382655521267394", "11524674 6 17275387603369884695", "11545043 162 16702018729277195118", "12166972 35 16009037185455247988", "12422481 6 18200887209651659759", "12553582 1 18113889498548609656", "12596602 18 18059578018104563896", "12616971 3 18333733546025022852", "12633257 1 17846219994532293985", "13540713 5 18196380444823445581", "13673619 4 14924238152925382101", "13782708 43 15575264408069625994", "14705955 166 16486986042190077153", "14840074 17 18334577957801292431", "14849402 71 18338519763692655376", "14856354 85 17846780727797242045", "15289351 153 8430299253320601166", "15320294 125 18412550920565807799", "15348495 7 17346313847377264536", "15537594 2 18407759235442691722", "15927050 60 17684950381049492948", "16110190 28 18410297999375248275", "17780758 139 18202281407464570921", "1813 80 17458923577768298805", "20028762 73 18409441506447383822", "20554085 129 17202772484771419633", "21033648 29 16128391332892847121", "21267235 1 17894638011743648496", "21623969 137 17603878788026424968", "23516275 137 18126034627176322666", "235170 7 14851599977433640147", "23522609 53 18046096901615613780", "23559900 14 17532097265839060516", "24771293 8 18265046016031860188", "312425 54 18060132146490408562", "351380 3 18259704514500200888", "397830 11 17274530062026101936", "44880568 143 13334731298630064118", "46194498 28 14707498048201272614", "463206 1 18188776170459528202", "484985 159 18341317994777489767", "5104073 3 17916581076488464576", "5364581 5 17130694170904193592", "6009941 240 16630808811633709242", "6058803 2 17979370968995092557", "6431902 208 17967529073590785954", "6691757 9 17846503638973871875", "9953998 17 18131064940095977456", "999808 66 17095254613496870065" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55111, 10, -2 }, { 1841, 10, -2 }, { 295, 10, -2 }, { 191, 10, -2 }, { 209, 10, -1 }, { 198, 10, -2 }, { 45, 10, -2 }, { 344, 10, -2 }, { -884, 10, -2 }, { -326, 10, -2 }, { 134, 10, -2 }, { -221, 10, -2 }, { 43, 10, -2 }, { -404, 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 { 1186457, 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 { 3066, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 45, 28, 38, 21, 51, 19, 48, 44, 29, 30, 14, 8, 58, 55, 34, 27, 32, 2, 4, 20, 5, 18, 57, 17, 22, 31, 23, 6, 59, 9, 56, 46, 43, 42, 54, 24, 36, 47, 52, 11, 26, 7, 49, 15, 10, 12, 13, 50, 37, 40, 33, 53, 35, 3, 25, 16, 39, 41 } } } } }, 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 { "36", "1 -0.19", "10 0.08", "11 0.23", "12 0.28", "13 -0.24", "14 -0.15", "15 -0.15", "16 -0.15", "19 0.71", "2 -0.36", "20 0.12", "21 0.19", "22 -0.15", "23 0.08", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "28 0.28", "29 0.28", "3 -0.36", "31 0.15", "32 0.15", "33 0.15", "4 -0.57", "40 0.27", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "5 -0.36", "6 0.3", "7 -0.71", "8 -0.55", "9 0.05" } }, { 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 { 8, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "1 8 donor", "3 12 17 18 hydrophobe", "5 6 7 11 13 14 rings", "6 20 23 24 25 26 27 rings", "6 9 10 15 16 21 22 rings" } } }, count { heavy-atom 29, 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 7 } } }