PC-Compounds ::= { { id { id cid 73604005 }, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, element { o, o, o, o, o, o, o, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 12, 57, 13, 58, 22, 28, 19, 20, 27, 29, 28, 10, 12, 13, 19, 10, 11, 17, 24, 20, 31, 15, 16, 32, 14, 33, 16, 34, 18, 21, 35, 22, 25, 26, 36, 37, 23, 38, 39, 19, 27, 40, 21, 41, 42, 23, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 30, 59, 60, 61, 62, 63, 64 }, order { single, single, single, single, single, single, double, double, 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, 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 8, above 10, top 13, bottom 12, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 10, top 11, bottom 17, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 20, bottom 9, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 15, bottom 16, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 8, bottom 14, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 8, bottom 16, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 12, top 18, bottom 21, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 14, top 27, bottom 19, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 3, top 23, bottom 15, below 43, parity counterclockwise, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { -40163, 10, -4 }, { -13762, 10, -4 }, { 34375, 10, -4 }, { -15278, 10, -4 }, { -11154, 10, -4 }, { -25075, 10, -4 }, { 55232, 10, -4 }, { -17439, 10, -4 }, { 5955, 10, -4 }, { -8366, 10, -4 }, { 11626, 10, -4 }, { -314, 10, -2 }, { -11687, 10, -4 }, { -3583, 10, -3 }, { 27191, 10, -4 }, { 3217, 10, -4 }, { 14971, 10, -4 }, { -35015, 10, -4 }, { -2166, 10, -3 }, { -16282, 10, -4 }, { -31127, 10, -4 }, { 34952, 10, -4 }, { 29965, 10, -4 }, { 5282, 10, -4 }, { 315, 10, -2 }, { 31659, 10, -4 }, { -35342, 10, -4 }, { 45257, 10, -4 }, { -24862, 10, -4 }, { 4326, 10, -3 }, { -6576, 10, -4 }, { 10161, 10, -4 }, { -31007, 10, -4 }, { -17155, 10, -4 }, { -46762, 10, -4 }, { 4008, 10, -4 }, { 7522, 10, -4 }, { 12214, 10, -4 }, { 13279, 10, -4 }, { -42937, 10, -4 }, { -37186, 10, -4 }, { -31753, 10, -4 }, { 4545, 10, -3 }, { 35184, 10, -4 }, { 32327, 10, -4 }, { 7179, 10, -4 }, { -4498, 10, -4 }, { 12625, 10, -4 }, { 42419, 10, -4 }, { 27987, 10, -4 }, { 27559, 10, -4 }, { 42471, 10, -4 }, { 26887, 10, -4 }, { 29681, 10, -4 }, { -4508, 10, -3 }, { -33758, 10, -4 }, { -48944, 10, -4 }, { -1108, 10, -3 }, { -16801, 10, -4 }, { -34332, 10, -4 }, { -22918, 10, -4 }, { 34461, 10, -4 }, { 4214, 10, -3 }, { 52005, 10, -4 } }, y { { -16852, 10, -4 }, { -32124, 10, -4 }, { 11348, 10, -4 }, { 7639, 10, -4 }, { -3461, 10, -4 }, { 3029, 10, -3 }, { 15593, 10, -4 }, { -8093, 10, -4 }, { -901, 10, -3 }, { -2455, 10, -4 }, { -9509, 10, -4 }, { -10973, 10, -4 }, { -19629, 10, -4 }, { 3464, 10, -4 }, { -11891, 10, -4 }, { -18384, 10, -4 }, { 339, 10, -4 }, { 9785, 10, -4 }, { 365, 10, -3 }, { -1354, 10, -4 }, { 3294, 10, -4 }, { -2079, 10, -4 }, { -2363, 10, -4 }, { -23001, 10, -4 }, { -9334, 10, -4 }, { -26291, 10, -4 }, { 25025, 10, -4 }, { 19071, 10, -4 }, { 44506, 10, -4 }, { 32797, 10, -4 }, { 8151, 10, -4 }, { 737, 10, -4 }, { -18164, 10, -4 }, { -20465, 10, -4 }, { 347, 10, -3 }, { -13979, 10, -4 }, { -28401, 10, -4 }, { -3, 10, -2 }, { 1079, 10, -3 }, { 5857, 10, -4 }, { -3507, 10, -4 }, { 13408, 10, -4 }, { -5336, 10, -4 }, { 5234, 10, -4 }, { -11995, 10, -4 }, { -31109, 10, -4 }, { -25048, 10, -4 }, { -24119, 10, -4 }, { -9482, 10, -4 }, { 394, 10, -4 }, { -16998, 10, -4 }, { -27424, 10, -4 }, { -33777, 10, -4 }, { -28998, 10, -4 }, { 28678, 10, -4 }, { 28289, 10, -4 }, { -17491, 10, -4 }, { -39203, 10, -4 }, { 47969, 10, -4 }, { 48564, 10, -4 }, { 48077, 10, -4 }, { 37433, 10, -4 }, { 3219, 10, -3 }, { 38966, 10, -4 } }, z { { -7949, 10, -4 }, { -577, 10, -3 }, { -3197, 10, -4 }, { -23056, 10, -4 }, { 32192, 10, -4 }, { -1183, 10, -4 }, { 5784, 10, -4 }, { -4153, 10, -4 }, { 8467, 10, -4 }, { 754, 10, -3 }, { -6177, 10, -4 }, { 1642, 10, -4 }, { -12391, 10, -4 }, { 5685, 10, -4 }, { -7565, 10, -4 }, { -15693, 10, -4 }, { 17144, 10, -4 }, { -8639, 10, -4 }, { -13411, 10, -4 }, { 2121, 10, -3 }, { 20463, 10, -4 }, { 1671, 10, -4 }, { 16085, 10, -4 }, { 15062, 10, -4 }, { -22238, 10, -4 }, { -4119, 10, -4 }, { -9442, 10, -4 }, { -389, 10, -4 }, { -1507, 10, -4 }, { -6065, 10, -4 }, { 5134, 10, -4 }, { -9995, 10, -4 }, { 9918, 10, -4 }, { -21874, 10, -4 }, { 7117, 10, -4 }, { -25724, 10, -4 }, { -16518, 10, -4 }, { 27723, 10, -4 }, { 14224, 10, -4 }, { -15141, 10, -4 }, { 26559, 10, -4 }, { 2459, 10, -3 }, { 1683, 10, -4 }, { 2203, 10, -3 }, { 20725, 10, -4 }, { 7992, 10, -4 }, { 19521, 10, -4 }, { 23106, 10, -4 }, { -23205, 10, -4 }, { -25851, 10, -4 }, { -28999, 10, -4 }, { -561, 10, -3 }, { -10503, 10, -4 }, { 6265, 10, -4 }, { -5988, 10, -4 }, { -19786, 10, -4 }, { -3822, 10, -4 }, { -11873, 10, -4 }, { 5016, 10, -4 }, { 218, 10, -3 }, { -11665, 10, -4 }, { -1536, 10, -4 }, { -1692, 10, -3 }, { -3803, 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 "04631BA500000002" }, { 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 { 1529384, 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 { 60928, 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 { "10498660 4 18410851036596956733", "10863032 1 18191861228621068271", "10948715 1 18335978649916166911", "11221954 11 18263083214806274912", "11387372 6 13792194539931514885", "12173636 292 18339918217331996735", "12633257 1 14996284716880203918", "12788726 201 18190445225079398995", "13224815 77 18409168805143885720", "13583140 156 18189348874115231298", "13965767 371 17463688684800635885", "14081887 123 16950856915024635139", "14114206 34 16272209660907409544", "14251764 38 18335702706968610060", "14468879 13 18337673014498627793", "14713325 29 18126286574072894638", "15163728 17 18270963419285497065", "15295992 7 17968099655790620146", "16752209 62 15482396343681798883", "16945 1 18127673023728303011", "17349148 13 17060332973416844450", "1813 80 13110090112065270401", "18186145 218 18059583425273268670", "19930381 70 17690273133439189597", "20681677 274 8646765599714359406", "20775530 9 10231454320816811124", "21033648 144 18128254678865600960", "21864079 5 18337668620520328180", "22907989 373 18131058330183688709", "23227448 37 18266177416793913300", "23559900 14 17632302216557925678", "238 59 17554046541791635005", "392239 28 17459199645164944857", "469060 322 17979927325319074803", "474 4 18339365287790419114", "5081480 168 17486241966563297700", "9981440 41 18114174250590597232" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5763, 10, -1 }, { 839, 10, -2 }, { 367, 10, -2 }, { 218, 10, -2 }, { 579, 10, -2 }, { 344, 10, -2 }, { 86, 10, -2 }, { 556, 10, -2 }, { -78, 10, -2 }, { -18, 10, -2 }, { -106, 10, -2 }, { -53, 10, -2 }, { -55, 10, -2 }, { 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 { 1223223, 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 { 3161, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 5, 1, 6, 4, 3, 7 } } } } }, 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 { "22", "1 -0.68", "10 0.06", "12 0.28", "13 0.28", "18 0.06", "19 0.45", "2 -0.68", "20 0.45", "21 0.06", "22 0.28", "27 0.28", "28 0.66", "29 0.28", "3 -0.43", "30 0.06", "4 -0.57", "5 -0.57", "57 0.4", "58 0.4", "6 -0.56", "7 -0.57", "8 0.06" } }, { 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 { 58, 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 15 25 26 hydrophobe", "6 8 9 10 11 13 16 rings", "6 9 11 15 17 22 23 rings", "8 8 10 12 14 18 19 20 21 rings" } } }, count { heavy-atom 30, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }