PC-Compounds ::= { { id { id cid 53301276 }, 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 }, element { o, o, o, o, n, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 16, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 17, 30, 15, 17, 28, 32, 7, 8, 15, 7, 9, 11, 17, 10, 33, 13, 14, 34, 12, 35, 36, 12, 21, 16, 23, 22, 18, 37, 38, 19, 39, 40, 16, 24, 20, 41, 42, 20, 43, 44, 45, 46, 26, 47, 25, 48, 27, 49, 28, 50, 26, 29, 51, 28, 52, 53, 54, 55, 31, 56, 57, 58, 59, 60, 61, 62, 63 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 11, bottom 9, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 6, bottom 10, below 33, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { -20442, 10, -4 }, { 13677, 10, -4 }, { -957, 10, -4 }, { -33313, 10, -4 }, { 14216, 10, -4 }, { -7524, 10, -4 }, { 7576, 10, -4 }, { 28119, 10, -4 }, { -13192, 10, -4 }, { 7123, 10, -4 }, { -14298, 10, -4 }, { -4721, 10, -4 }, { 36916, 10, -4 }, { 30144, 10, -4 }, { 7904, 10, -4 }, { -6819, 10, -4 }, { -8984, 10, -4 }, { 51618, 10, -4 }, { 44855, 10, -4 }, { 53611, 10, -4 }, { 1656, 10, -3 }, { -7373, 10, -4 }, { -28337, 10, -4 }, { -13262, 10, -4 }, { 2046, 10, -4 }, { 13925, 10, -4 }, { -34699, 10, -4 }, { -2715, 10, -3 }, { -496, 10, -4 }, { -23087, 10, -4 }, { -36061, 10, -4 }, { -47574, 10, -4 }, { 12801, 10, -4 }, { 31249, 10, -4 }, { -11434, 10, -4 }, { -23799, 10, -4 }, { 34097, 10, -4 }, { 36421, 10, -4 }, { 24343, 10, -4 }, { 26524, 10, -4 }, { 57536, 10, -4 }, { 55388, 10, -4 }, { 48231, 10, -4 }, { 46027, 10, -4 }, { 64145, 10, -4 }, { 512, 10, -2 }, { 26026, 10, -4 }, { -16566, 10, -4 }, { -34573, 10, -4 }, { -7561, 10, -4 }, { 21315, 10, -4 }, { -45537, 10, -4 }, { 3859, 10, -4 }, { -11231, 10, -4 }, { 3864, 10, -4 }, { -23923, 10, -4 }, { -1488, 10, -3 }, { -38398, 10, -4 }, { -35439, 10, -4 }, { -44331, 10, -4 }, { -51271, 10, -4 }, { -51938, 10, -4 }, { -50781, 10, -4 } }, y { { 1808, 10, -4 }, { 20443, 10, -4 }, { 13873, 10, -4 }, { 23423, 10, -4 }, { 521, 10, -3 }, { -2881, 10, -4 }, { -548, 10, -3 }, { 76, 10, -2 }, { -17228, 10, -4 }, { -18789, 10, -4 }, { 4299, 10, -4 }, { -25506, 10, -4 }, { 4592, 10, -4 }, { 2195, 10, -3 }, { 12572, 10, -4 }, { 11114, 10, -4 }, { 5357, 10, -4 }, { 7574, 10, -4 }, { 24918, 10, -4 }, { 21877, 10, -4 }, { -24764, 10, -4 }, { -38221, 10, -4 }, { 456, 10, -3 }, { 17456, 10, -4 }, { -4422, 10, -3 }, { -37533, 10, -4 }, { 10887, 10, -4 }, { 17245, 10, -4 }, { -5788, 10, -3 }, { 8904, 10, -4 }, { 3847, 10, -4 }, { 22993, 10, -4 }, { -703, 10, -3 }, { 845, 10, -4 }, { -20684, 10, -4 }, { -18434, 10, -4 }, { 10542, 10, -4 }, { -5702, 10, -4 }, { 2358, 10, -3 }, { 29338, 10, -4 }, { 5968, 10, -4 }, { 552, 10, -4 }, { 18905, 10, -4 }, { 35433, 10, -4 }, { 2346, 10, -3 }, { 28889, 10, -4 }, { -20374, 10, -4 }, { -43322, 10, -4 }, { -178, 10, -4 }, { 22717, 10, -4 }, { -42325, 10, -4 }, { 10473, 10, -4 }, { -59014, 10, -4 }, { -59837, 10, -4 }, { -65427, 10, -4 }, { 19616, 10, -4 }, { 7234, 10, -4 }, { 9071, 10, -4 }, { -6897, 10, -4 }, { 5279, 10, -4 }, { 12726, 10, -4 }, { 282, 10, -2 }, { 28386, 10, -4 } }, z { { 29472, 10, -4 }, { -17171, 10, -4 }, { 26563, 10, -4 }, { -33081, 10, -4 }, { 287, 10, -4 }, { 10465, 10, -4 }, { 7623, 10, -4 }, { 3323, 10, -4 }, { 12927, 10, -4 }, { 507, 10, -4 }, { -1126, 10, -4 }, { 3742, 10, -4 }, { -8841, 10, -4 }, { 8249, 10, -4 }, { -9691, 10, -4 }, { -10856, 10, -4 }, { 2299, 10, -3 }, { -6018, 10, -4 }, { 11036, 10, -4 }, { -1089, 10, -4 }, { -7699, 10, -4 }, { -1073, 10, -4 }, { -2184, 10, -4 }, { -21608, 10, -4 }, { -943, 10, -3 }, { -12728, 10, -4 }, { -1287, 10, -3 }, { -22641, 10, -4 }, { -14866, 10, -4 }, { 41615, 10, -4 }, { 47555, 10, -4 }, { -33382, 10, -4 }, { 1717, 10, -3 }, { 1139, 10, -3 }, { 23195, 10, -4 }, { 10591, 10, -4 }, { -17574, 10, -4 }, { -12109, 10, -4 }, { 17415, 10, -4 }, { 1022, 10, -4 }, { -15104, 10, -4 }, { 152, 10, -3 }, { 19568, 10, -4 }, { 13893, 10, -4 }, { 148, 10, -3 }, { -9173, 10, -4 }, { -1004, 10, -3 }, { 1625, 10, -4 }, { 5354, 10, -4 }, { -29231, 10, -4 }, { -19107, 10, -4 }, { -12905, 10, -4 }, { -24852, 10, -4 }, { -15815, 10, -4 }, { -8245, 10, -4 }, { 39471, 10, -4 }, { 48679, 10, -4 }, { 56873, 10, -4 }, { 4958, 10, -3 }, { 40522, 10, -4 }, { -34328, 10, -4 }, { -2479, 10, -3 }, { -42355, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032D501C00000001" }, { 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 { 1009224, 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 { 40903, 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 { "10721379 63 17910656684077540037", "11421498 54 17060329708956337037", "11443803 9 17753852208399563245", "11488393 25 18119236269287235895", "11552529 35 17698736027704536082", "11578080 2 17393649849740007589", "11582403 64 17678148577931983432", "12156800 1 16823833734071363183", "12160290 23 17906760320312896254", "12422481 6 17971220185627719867", "12633046 712 17843984752461639628", "12788726 201 17682649042460139678", "13004483 165 17400060372392780678", "133893 2 18054509093396339810", "14863182 85 17331744227419701635", "15324884 4 18041573451022784708", "15328829 1 17201074769291476417", "15664445 248 17399487062619571439", "15878777 1 15085199658244325283", "16114785 44 17678725967950881480", "17980427 23 14232854581002298015", "17980427 26 17771375013578605056", "19319366 153 17558859228592633698", "20600515 1 17337044040494415551", "20602899 9 18343292691421256542", "22182313 1 17969240961339029966", "23419403 2 17684686171118092803", "23559900 14 17400882377762784061", "238 59 18193264205236181694", "27425 322 17344940501071757056", "3552219 110 16972252535734950360", "376196 1 17679557005125216516", "44802255 64 18261114119273628166", "46194498 28 17830990470176613853", "469060 322 17679594611974580250", "57527306 92 13509911327510219506", "57527585 21 16771554138499966840", "59444896 2 16308164833781094439", "59755656 520 17915488114690797472" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63009, 10, -2 }, { 723, 10, -2 }, { 53, 10, -1 }, { 397, 10, -2 }, { 672, 10, -2 }, { 1123, 10, -2 }, { -362, 10, -2 }, { -876, 10, -2 }, { 172, 10, -2 }, { 68, 10, -2 }, { 317, 10, -2 }, { -776, 10, -2 }, { -361, 10, -2 }, { 223, 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 { 1382533, 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 { 34, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 11, 14, 5, 16, 2, 8, 13, 15, 12, 9, 4, 7, 6, 3 } } } } }, 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 { "32", "1 -0.43", "10 -0.14", "11 -0.14", "12 -0.14", "15 0.54", "16 0.09", "17 0.66", "2 -0.57", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.14", "26 -0.15", "27 -0.15", "28 0.08", "29 0.14", "3 -0.57", "30 0.28", "32 0.28", "4 -0.36", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "50 0.15", "51 0.15", "52 0.15", "6 0.2", "7 0.44", "8 0.3", "9 0.14" } }, { 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 { 66, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "5 6 7 9 10 12 rings", "6 10 12 21 22 25 26 rings", "6 11 16 23 24 27 28 rings", "6 5 6 7 11 15 16 rings", "6 8 13 14 18 19 20 rings" } } }, count { heavy-atom 32, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }