PC-Compounds ::= { { id { id cid 60193977 }, 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, 65, 66, 67, 68, 69, 70, 71 }, element { 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 23, 24, 24, 25, 25, 26, 26, 26, 27, 28, 28, 29, 29, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 22, 24, 63, 27, 30, 34, 9, 13, 22, 16, 17, 27, 14, 23, 26, 9, 10, 11, 12, 35, 36, 14, 18, 16, 37, 38, 17, 39, 40, 14, 24, 41, 19, 20, 21, 42, 43, 44, 45, 46, 23, 25, 20, 47, 48, 49, 50, 22, 51, 52, 28, 53, 54, 29, 55, 56, 57, 58, 31, 30, 59, 30, 60, 32, 61, 62, 33, 64, 65, 66, 67, 68, 69, 70, 71 }, order { double, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 5, top 24, bottom 14, below 41, 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, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { -12985, 10, -4 }, { 5027, 10, -4 }, { -31861, 10, -4 }, { 60762, 10, -4 }, { -7611, 10, -4 }, { -24103, 10, -4 }, { 28467, 10, -4 }, { -395, 10, -3 }, { -11621, 10, -4 }, { 10699, 10, -4 }, { -9924, 10, -4 }, { -5577, 10, -4 }, { 6643, 10, -4 }, { 14963, 10, -4 }, { -39375, 10, -4 }, { -23863, 10, -4 }, { -19787, 10, -4 }, { 22246, 10, -4 }, { -42205, 10, -4 }, { -53178, 10, -4 }, { -3111, 10, -3 }, { -16476, 10, -4 }, { 33182, 10, -4 }, { 9357, 10, -4 }, { 2458, 10, -3 }, { 36664, 10, -4 }, { -28274, 10, -4 }, { 46216, 10, -4 }, { 37558, 10, -4 }, { 48217, 10, -4 }, { -28271, 10, -4 }, { -33032, 10, -4 }, { -32643, 10, -4 }, { 71262, 10, -4 }, { -22396, 10, -4 }, { -9422, 10, -4 }, { -10243, 10, -4 }, { -3325, 10, -4 }, { 1099, 10, -4 }, { -2586, 10, -4 }, { 8768, 10, -4 }, { -38137, 10, -4 }, { -31344, 10, -4 }, { -26889, 10, -4 }, { -20088, 10, -4 }, { -26902, 10, -4 }, { -38384, 10, -4 }, { -42514, 10, -4 }, { -60885, 10, -4 }, { -56708, 10, -4 }, { -32489, 10, -4 }, { -34277, 10, -4 }, { 19997, 10, -4 }, { 4081, 10, -4 }, { 16449, 10, -4 }, { 43625, 10, -4 }, { 30572, 10, -4 }, { 42138, 10, -4 }, { 54137, 10, -4 }, { 39232, 10, -4 }, { -34909, 10, -4 }, { -18083, 10, -4 }, { 6795, 10, -4 }, { -26814, 10, -4 }, { -43294, 10, -4 }, { -22451, 10, -4 }, { -36166, 10, -4 }, { -39052, 10, -4 }, { 69815, 10, -4 }, { 72636, 10, -4 }, { 80529, 10, -4 } }, y { { -43396, 10, -4 }, { -46791, 10, -4 }, { 38404, 10, -4 }, { 196, 10, -2 }, { -2329, 10, -3 }, { 23109, 10, -4 }, { -15321, 10, -4 }, { 2, 10, -1 }, { -10291, 10, -4 }, { -1817, 10, -4 }, { 5752, 10, -4 }, { 14, 10, -1 }, { -27076, 10, -4 }, { -14939, 10, -4 }, { -39884, 10, -4 }, { 12002, 10, -4 }, { 19634, 10, -4 }, { 6033, 10, -4 }, { -39814, 10, -4 }, { -36738, 10, -4 }, { -29003, 10, -4 }, { -32607, 10, -4 }, { -2688, 10, -4 }, { -33331, 10, -4 }, { 19655, 10, -4 }, { -27269, 10, -4 }, { 35743, 10, -4 }, { 1546, 10, -4 }, { 24036, 10, -4 }, { 151, 10, -2 }, { 46644, 10, -4 }, { 59748, 10, -4 }, { 71299, 10, -4 }, { 9949, 10, -4 }, { -8828, 10, -4 }, { -11077, 10, -4 }, { -3031, 10, -4 }, { 13001, 10, -4 }, { 22186, 10, -4 }, { 11111, 10, -4 }, { -34437, 10, -4 }, { -49398, 10, -4 }, { 4715, 10, -4 }, { 15364, 10, -4 }, { 28225, 10, -4 }, { 12305, 10, -4 }, { -3166, 10, -3 }, { -49364, 10, -4 }, { -44214, 10, -4 }, { -26514, 10, -4 }, { -19678, 10, -4 }, { -27444, 10, -4 }, { -33406, 10, -4 }, { -28147, 10, -4 }, { 26849, 10, -4 }, { -26731, 10, -4 }, { -36223, 10, -4 }, { -27689, 10, -4 }, { -583, 10, -3 }, { 34551, 10, -4 }, { 43764, 10, -4 }, { 4787, 10, -3 }, { -50597, 10, -4 }, { 62421, 10, -4 }, { 58659, 10, -4 }, { 73011, 10, -4 }, { 80506, 10, -4 }, { 69252, 10, -4 }, { 2388, 10, -4 }, { 5507, 10, -4 }, { 15261, 10, -4 } }, z { { 5701, 10, -4 }, { -19416, 10, -4 }, { 14792, 10, -4 }, { 938, 10, -3 }, { -4672, 10, -4 }, { -88, 10, -3 }, { -1693, 10, -4 }, { -4439, 10, -4 }, { -10563, 10, -4 }, { -277, 10, -3 }, { 9417, 10, -4 }, { -14202, 10, -4 }, { -6056, 10, -4 }, { -3687, 10, -4 }, { 6578, 10, -4 }, { 8617, 10, -4 }, { -14452, 10, -4 }, { 58, 10, -3 }, { 21316, 10, -4 }, { 11552, 10, -4 }, { 72, 10, -3 }, { 828, 10, -4 }, { 983, 10, -4 }, { -19735, 10, -4 }, { 3502, 10, -4 }, { -1588, 10, -4 }, { 3292, 10, -4 }, { 3853, 10, -4 }, { 6401, 10, -4 }, { 6525, 10, -4 }, { -7126, 10, -4 }, { -11, 10, -2 }, { -11007, 10, -4 }, { 9349, 10, -4 }, { -9922, 10, -4 }, { -21289, 10, -4 }, { 15988, 10, -4 }, { 1437, 10, -3 }, { -11341, 10, -4 }, { -24359, 10, -4 }, { 1792, 10, -4 }, { 1538, 10, -4 }, { 5346, 10, -4 }, { 18589, 10, -4 }, { -21175, 10, -4 }, { -1841, 10, -3 }, { 27334, 10, -4 }, { 26418, 10, -4 }, { 10123, 10, -4 }, { 10995, 10, -4 }, { 6295, 10, -4 }, { -9651, 10, -4 }, { -22265, 10, -4 }, { -27806, 10, -4 }, { 3644, 10, -4 }, { 6826, 10, -4 }, { -339, 10, -4 }, { -11038, 10, -4 }, { 3885, 10, -4 }, { 8604, 10, -4 }, { -1535, 10, -3 }, { -10967, 10, -4 }, { -28188, 10, -4 }, { 7537, 10, -4 }, { 2626, 10, -4 }, { -14615, 10, -4 }, { -6251, 10, -4 }, { -19641, 10, -4 }, { 17141, 10, -4 }, { -569, 10, -4 }, { 11761, 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 "03967CB900000001" }, { 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 { 900104, 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 { 55997, 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 { "1100329 8 18050843326283251322", "11297750 10 17912121336756580063", "12422481 6 18340781441060300291", "12788726 201 18195219274243903287", "13004483 165 18050845816767547642", "13140716 1 18409452496641063707", "13540713 4 18200883890090365142", "13583140 156 17474679347851800821", "14394314 77 17618224352800675528", "14415360 78 17903344923442794628", "14713325 29 18410285947892324648", "14790565 3 18411697674174601044", "14955137 171 17688032324156586579", "15131766 46 14761530382311549328", "15324884 4 17757581584690299185", "15439362 3 18053655872874280436", "15484559 13 17333366797423599359", "15664445 248 17475540719983930884", "15775530 1 18269009591122943063", "17980427 26 17689415106336997949", "20739085 24 17980508924500659803", "21796203 349 17540845087881571795", "22223350 30 18266474113630944086", "23845131 108 18192710042954925297", "25019877 29 16771284749165627671", "350125 39 18124031493368321560", "3552219 110 17678464288530925860", "4058900 60 17762632693784793932", "463206 1 16822497364479041487", "5171179 24 18128278712680358334", "6009941 240 17386834184030504739", "653340 110 18410860953629015915", "79837 15 18337951190898361145", "9777508 108 18337959965642796571", "9896288 288 18408035213394156970" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66128, 10, -2 }, { 1055, 10, -2 }, { 956, 10, -2 }, { 144, 10, -2 }, { 139, 10, -1 }, { 1203, 10, -2 }, { -18, 10, -2 }, { 12, 10, -1 }, { 584, 10, -2 }, { -1775, 10, -2 }, { -145, 10, -2 }, { -77, 10, -2 }, { -8, 10, -1 }, { 369, 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 { 141095, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 367, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 42, 39, 29, 2, 20, 31, 3, 9, 41, 14, 12, 13, 44, 21, 18, 11, 34, 19, 48, 22, 47, 6, 32, 7, 10, 45, 35, 36, 43, 30, 38, 46, 15, 17, 24, 8, 33, 23, 40, 37, 16, 5, 28, 26, 25, 27, 4 } } } } }, 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 { "38", "1 -0.57", "10 -0.18", "13 0.48", "14 -0.33", "15 -0.19", "16 0.3", "17 0.3", "19 -0.2", "2 -0.68", "20 -0.2", "21 0.16", "22 0.57", "23 -0.15", "24 0.28", "25 -0.15", "26 0.26", "27 0.57", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.08", "31 0.06", "34 0.28", "4 -0.36", "42 0.1", "47 0.1", "48 0.1", "49 0.1", "5 -0.66", "50 0.1", "55 0.15", "59 0.15", "6 -0.66", "60 0.15", "63 0.4", "7 0.05", "8 0.18", "9 0.3" } }, { 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 { 102, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 33 hydrophobe", "1 4 acceptor", "1 7 cation", "5 7 10 14 18 23 rings", "6 18 23 25 28 29 30 rings", "6 5 8 9 10 13 14 rings", "6 6 8 11 12 16 17 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }