PC-Compounds ::= { { id { id cid 71490546 }, 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, 52, 53, 54 }, element { o, o, o, o, o, o, o, o, o, o, o, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 13, 17, 16, 19, 17, 22, 14, 43, 19, 26, 18, 44, 20, 45, 21, 46, 23, 47, 24, 51, 25, 15, 25, 40, 14, 16, 28, 15, 29, 19, 30, 23, 31, 18, 32, 20, 33, 34, 21, 35, 22, 36, 24, 37, 38, 39, 41, 42, 27, 48, 49, 50, 52, 53, 54 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 1, top 14, bottom 16, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 4, top 13, bottom 15, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 12, top 19, bottom 14, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 13, bottom 23, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 1, top 18, bottom 3, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 6, top 20, bottom 17, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 2, top 5, bottom 15, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 7, top 18, bottom 21, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 8, top 22, bottom 20, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 3, top 21, bottom 24, below 37, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { -7567, 10, -4 }, { 23987, 10, -4 }, { -19762, 10, -4 }, { 5216, 10, -4 }, { 44473, 10, -4 }, { -29757, 10, -4 }, { -48317, 10, -4 }, { -44535, 10, -4 }, { 12731, 10, -4 }, { -20571, 10, -4 }, { 276, 10, -2 }, { 34343, 10, -4 }, { 3878, 10, -4 }, { 12254, 10, -4 }, { 25872, 10, -4 }, { 12059, 10, -4 }, { -19629, 10, -4 }, { -31493, 10, -4 }, { 32695, 10, -4 }, { -44793, 10, -4 }, { -44141, 10, -4 }, { -31328, 10, -4 }, { 4448, 10, -4 }, { -29628, 10, -4 }, { 34438, 10, -4 }, { 53566, 10, -4 }, { 43961, 10, -4 }, { 1045, 10, -4 }, { 13461, 10, -4 }, { 24403, 10, -4 }, { 14846, 10, -4 }, { -20242, 10, -4 }, { -31422, 10, -4 }, { 35436, 10, -4 }, { -5267, 10, -3 }, { -52832, 10, -4 }, { -31522, 10, -4 }, { 2008, 10, -4 }, { -4752, 10, -4 }, { 39976, 10, -4 }, { -25585, 10, -4 }, { -39128, 10, -4 }, { 3814, 10, -4 }, { -37165, 10, -4 }, { -56922, 10, -4 }, { -52914, 10, -4 }, { 7706, 10, -4 }, { 62201, 10, -4 }, { 48958, 10, -4 }, { 57071, 10, -4 }, { -19661, 10, -4 }, { 53627, 10, -4 }, { 39758, 10, -4 }, { 45504, 10, -4 } }, y { { 9728, 10, -4 }, { 19275, 10, -4 }, { -566, 10, -3 }, { -15558, 10, -4 }, { 8429, 10, -4 }, { 554, 10, -4 }, { 16807, 10, -4 }, { -17972, 10, -4 }, { 4427, 10, -3 }, { -20537, 10, -4 }, { -32686, 10, -4 }, { -13807, 10, -4 }, { 8282, 10, -4 }, { -3335, 10, -4 }, { -416, 10, -3 }, { 21219, 10, -4 }, { 7476, 10, -4 }, { 9334, 10, -4 }, { 9556, 10, -4 }, { 6144, 10, -4 }, { -7047, 10, -4 }, { -8018, 10, -4 }, { 32787, 10, -4 }, { -21729, 10, -4 }, { -27261, 10, -4 }, { 18981, 10, -4 }, { -3507, 10, -3 }, { 5924, 10, -4 }, { -2399, 10, -4 }, { -7744, 10, -4 }, { 24215, 10, -4 }, { 14868, 10, -4 }, { 19585, 10, -4 }, { 1269, 10, -3 }, { 5462, 10, -4 }, { -7998, 10, -4 }, { -36, 10, -3 }, { 30563, 10, -4 }, { 35038, 10, -4 }, { -10572, 10, -4 }, { -29053, 10, -4 }, { -25374, 10, -4 }, { -16488, 10, -4 }, { 208, 10, -3 }, { 14623, 10, -4 }, { -17387, 10, -4 }, { 51491, 10, -4 }, { 17843, 10, -4 }, { 2871, 10, -3 }, { 18484, 10, -4 }, { -29367, 10, -4 }, { -29984, 10, -4 }, { -36077, 10, -4 }, { -45016, 10, -4 } }, z { { -10108, 10, -4 }, { 6045, 10, -4 }, { 2735, 10, -4 }, { -4834, 10, -4 }, { 8261, 10, -4 }, { -23504, 10, -4 }, { 3349, 10, -4 }, { -6768, 10, -4 }, { 4664, 10, -4 }, { 2814, 10, -3 }, { 4952, 10, -4 }, { -6875, 10, -4 }, { -1741, 10, -4 }, { -7133, 10, -4 }, { -17, 10, -3 }, { -1576, 10, -4 }, { -2855, 10, -4 }, { -12366, 10, -4 }, { 282, 10, -4 }, { -5433, 10, -4 }, { 2408, 10, -4 }, { 1086, 10, -3 }, { 4823, 10, -4 }, { 17317, 10, -4 }, { -3689, 10, -4 }, { 5558, 10, -4 }, { -12344, 10, -4 }, { 8626, 10, -4 }, { -17996, 10, -4 }, { 10112, 10, -4 }, { -1177, 10, -3 }, { 5245, 10, -4 }, { -16251, 10, -4 }, { -9895, 10, -4 }, { -13037, 10, -4 }, { 9026, 10, -4 }, { 18731, 10, -4 }, { 15264, 10, -4 }, { -653, 10, -4 }, { -1469, 10, -3 }, { 10255, 10, -4 }, { 21348, 10, -4 }, { 4744, 10, -4 }, { -29615, 10, -4 }, { 7316, 10, -4 }, { -11666, 10, -4 }, { 8805, 10, -4 }, { 12169, 10, -4 }, { 7525, 10, -4 }, { -4798, 10, -4 }, { 3211, 10, -3 }, { -12926, 10, -4 }, { -22388, 10, -4 }, { -8069, 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 "0442DBF200000001" }, { 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 { 738284, 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 { 101632, 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 18189055459392668239", "11370993 144 18410300177229538065", "12107183 9 17913217451402068217", "12236239 1 17060339655963671565", "12363563 72 18269844116195174990", "12553582 1 18121777223194261802", "12596602 18 16845011341618708562", "12633257 1 18261400009060305921", "12788726 201 17831865650872023762", "13140716 1 18055638317676519128", "13402501 40 18187927334429249866", "13533116 47 18339084891077450415", "13544592 145 18187650150504578263", "13583140 156 18339926034183070095", "14251757 17 18187081711203138370", "14790565 3 18051131699077809068", "14866123 147 17475237898987668401", "14955137 171 18339367491220035292", "20028762 73 17841427347869644294", "20600515 1 17458347463365640101", "20645477 70 18343017762048954638", "20693207 138 18188213083151764294", "20832881 197 18119527639978963497", "21033650 10 16661494987169252140", "21279426 13 18191862328275147325", "23526113 38 18335136501112668603", "23558518 356 18050009896474593864", "23559900 14 18114472171403570990", "3421961 26 18342455886027046702", "5104073 3 18411422774216905347", "9709674 26 18334579074772376987" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 4861, 10, -1 }, { 103, 10, -1 }, { 414, 10, -2 }, { 147, 10, -2 }, { 45, 10, -2 }, { 56, 10, -2 }, { -35, 10, -2 }, { -278, 10, -2 }, { 17, 10, -2 }, { -475, 10, -2 }, { -67, 10, -2 }, { 135, 10, -2 }, { -87, 10, -2 }, { 241, 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 { 9887, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2764, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 53, 9, 27, 14, 37, 31, 40, 42, 58, 56, 33, 68, 13, 25, 3, 67, 22, 63, 34, 64, 26, 62, 38, 49, 12, 41, 52, 36, 54, 43, 55, 10, 30, 45, 60, 57, 24, 44, 29, 46, 66, 5, 51, 16, 39, 6, 11, 23, 32, 35, 59, 19, 2, 4, 61, 28, 18, 48, 21, 7, 17, 8, 15, 65, 50, 20, 47, 69 } } } } }, 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 { "34", "1 -0.56", "10 -0.68", "11 -0.57", "12 -0.73", "13 0.28", "14 0.28", "15 0.3", "16 0.28", "17 0.56", "18 0.28", "19 0.56", "2 -0.56", "20 0.28", "21 0.28", "22 0.28", "23 0.28", "24 0.28", "25 0.57", "26 0.28", "27 0.06", "3 -0.56", "4 -0.68", "40 0.37", "43 0.4", "44 0.4", "45 0.4", "46 0.4", "47 0.4", "5 -0.56", "51 0.4", "6 -0.68", "7 -0.68", "8 -0.68", "9 -0.68" } }, { 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 { 94, 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 { "20", "1 1 acceptor", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 12 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "6 2 13 14 15 16 19 rings", "6 3 17 18 20 21 22 rings" } } }, count { heavy-atom 27, atom-chiral 10, atom-chiral-def 10, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }