PC-Compounds ::= { { id { id cid 53814386 }, 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, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82 }, element { cl, o, o, o, o, o, o, o, o, o, 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, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 25, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 30, 32, 32, 33, 33, 34, 34, 35, 35, 37, 38, 38, 39, 40, 40, 41, 42, 42, 42, 43, 43, 43 }, aid2 { 36, 20, 25, 23, 24, 28, 72, 29, 73, 31, 74, 31, 37, 42, 39, 43, 16, 17, 23, 21, 24, 26, 14, 15, 19, 44, 16, 45, 46, 17, 47, 48, 49, 50, 51, 52, 21, 28, 29, 30, 31, 53, 54, 22, 24, 57, 55, 56, 23, 58, 59, 27, 32, 60, 27, 33, 34, 61, 62, 63, 64, 65, 66, 67, 37, 38, 35, 68, 36, 69, 36, 70, 39, 40, 71, 41, 41, 75, 76, 77, 78, 79, 80, 81, 82 }, order { single, single, single, double, double, 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, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 20, above 2, top 24, bottom 22, below 57, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 2, top 27, bottom 32, below 60, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82 }, conformers { { x { { 3706, 10, -3 }, { -789, 10, -4 }, { -23032, 10, -4 }, { 4292, 10, -4 }, { 40914, 10, -4 }, { 40835, 10, -4 }, { -9859, 10, -3 }, { -93416, 10, -4 }, { 33267, 10, -4 }, { 33242, 10, -4 }, { -40501, 10, -4 }, { 19936, 10, -4 }, { -67092, 10, -4 }, { -6117, 10, -3 }, { -55849, 10, -4 }, { -50817, 10, -4 }, { -45585, 10, -4 }, { 39145, 10, -4 }, { -76876, 10, -4 }, { -2842, 10, -4 }, { 28903, 10, -4 }, { -17027, 10, -4 }, { -27053, 10, -4 }, { 7403, 10, -4 }, { 12787, 10, -4 }, { 24331, 10, -4 }, { 20464, 10, -4 }, { 48403, 10, -4 }, { 31662, 10, -4 }, { 48003, 10, -4 }, { -90242, 10, -4 }, { 12996, 10, -4 }, { 32712, 10, -4 }, { 24358, 10, -4 }, { 36656, 10, -4 }, { 32362, 10, -4 }, { 23252, 10, -4 }, { 2771, 10, -4 }, { 23284, 10, -4 }, { 2804, 10, -4 }, { 13061, 10, -4 }, { 31272, 10, -4 }, { 4471, 10, -3 }, { -72371, 10, -4 }, { -56368, 10, -4 }, { -69043, 10, -4 }, { -6002, 10, -3 }, { -50817, 10, -4 }, { -46378, 10, -4 }, { -55555, 10, -4 }, { -50204, 10, -4 }, { -376, 10, -2 }, { -78682, 10, -4 }, { -72874, 10, -4 }, { 33916, 10, -4 }, { 22613, 10, -4 }, { -2148, 10, -4 }, { -18951, 10, -4 }, { -18435, 10, -4 }, { 17421, 10, -4 }, { 53716, 10, -4 }, { 55898, 10, -4 }, { 25303, 10, -4 }, { 25475, 10, -4 }, { 56189, 10, -4 }, { 42458, 10, -4 }, { 5263, 10, -3 }, { 35935, 10, -4 }, { 21345, 10, -4 }, { 42925, 10, -4 }, { -5263, 10, -4 }, { 47231, 10, -4 }, { 35575, 10, -4 }, { -107422, 10, -4 }, { -514, 10, -3 }, { 13021, 10, -4 }, { 38444, 10, -4 }, { 2115, 10, -3 }, { 33174, 10, -4 }, { 49565, 10, -4 }, { 41913, 10, -4 }, { 51778, 10, -4 } }, y { { -19558, 10, -4 }, { -256, 10, -3 }, { 1179, 10, -4 }, { 28344, 10, -4 }, { 53496, 10, -4 }, { 2457, 10, -3 }, { -11046, 10, -4 }, { 1194, 10, -4 }, { -19527, 10, -4 }, { -46651, 10, -4 }, { 10895, 10, -4 }, { 20966, 10, -4 }, { 5942, 10, -4 }, { -2482, 10, -4 }, { 11618, 10, -4 }, { 5458, 10, -4 }, { 19261, 10, -4 }, { 29519, 10, -4 }, { -23, 10, -2 }, { 10884, 10, -4 }, { 32204, 10, -4 }, { 14562, 10, -4 }, { 8256, 10, -4 }, { 20747, 10, -4 }, { -7012, 10, -4 }, { 10914, 10, -4 }, { -2654, 10, -4 }, { 41857, 10, -4 }, { 26815, 10, -4 }, { 17407, 10, -4 }, { -3601, 10, -4 }, { -21905, 10, -4 }, { 14535, 10, -4 }, { -11876, 10, -4 }, { 5157, 10, -4 }, { -7998, 10, -4 }, { -27441, 10, -4 }, { -30039, 10, -4 }, { -41111, 10, -4 }, { -43708, 10, -4 }, { -49244, 10, -4 }, { -13647, 10, -4 }, { -51417, 10, -4 }, { 14497, 10, -4 }, { -11442, 10, -4 }, { -5914, 10, -4 }, { 18297, 10, -4 }, { 3412, 10, -4 }, { -93, 10, -3 }, { 13926, 10, -4 }, { 28093, 10, -4 }, { 22831, 10, -4 }, { 27, 10, -2 }, { -12304, 10, -4 }, { 35814, 10, -4 }, { 40707, 10, -4 }, { 11639, 10, -4 }, { 11007, 10, -4 }, { 25423, 10, -4 }, { -204, 10, -3 }, { 43783, 10, -4 }, { 40326, 10, -4 }, { 35279, 10, -4 }, { 17827, 10, -4 }, { 16319, 10, -4 }, { 7989, 10, -4 }, { 18585, 10, -4 }, { 24722, 10, -4 }, { -22296, 10, -4 }, { 8334, 10, -4 }, { -25989, 10, -4 }, { 60856, 10, -4 }, { 22858, 10, -4 }, { -12092, 10, -4 }, { -50048, 10, -4 }, { -59901, 10, -4 }, { -5482, 10, -4 }, { -9645, 10, -4 }, { -21093, 10, -4 }, { -43257, 10, -4 }, { -5942, 10, -3 }, { -55429, 10, -4 } }, z { { 45347, 10, -4 }, { 529, 10, -4 }, { 18765, 10, -4 }, { -10576, 10, -4 }, { -1365, 10, -3 }, { -32885, 10, -4 }, { -12807, 10, -4 }, { 5672, 10, -4 }, { -15188, 10, -4 }, { -20628, 10, -4 }, { 6928, 10, -4 }, { 5, 10, -1 }, { -3553, 10, -4 }, { 7846, 10, -4 }, { -12352, 10, -4 }, { 15777, 10, -4 }, { -4006, 10, -4 }, { -8971, 10, -4 }, { -11887, 10, -4 }, { 4432, 10, -4 }, { 2337, 10, -4 }, { 162, 10, -4 }, { 9494, 10, -4 }, { -1371, 10, -4 }, { 417, 10, -4 }, { 14297, 10, -4 }, { 12859, 10, -4 }, { -1038, 10, -3 }, { -22245, 10, -4 }, { -5406, 10, -4 }, { -5108, 10, -4 }, { -2724, 10, -4 }, { 25007, 10, -4 }, { 22752, 10, -4 }, { 34538, 10, -4 }, { 3349, 10, -3 }, { -10388, 10, -4 }, { 2165, 10, -4 }, { -13165, 10, -4 }, { -612, 10, -4 }, { -8277, 10, -4 }, { -28022, 10, -4 }, { -13612, 10, -4 }, { 887, 10, -4 }, { 3701, 10, -4 }, { 14647, 10, -4 }, { -19979, 10, -4 }, { -1763, 10, -3 }, { 23478, 10, -4 }, { 20881, 10, -4 }, { 565, 10, -4 }, { -10529, 10, -4 }, { -2148, 10, -3 }, { -13875, 10, -4 }, { 11328, 10, -4 }, { -645, 10, -4 }, { 15365, 10, -4 }, { -10027, 10, -4 }, { 601, 10, -4 }, { -8161, 10, -4 }, { -988, 10, -4 }, { -18222, 10, -4 }, { -25033, 10, -4 }, { -21564, 10, -4 }, { -12622, 10, -4 }, { -563, 10, -3 }, { 4447, 10, -4 }, { 26827, 10, -4 }, { 22099, 10, -4 }, { 4283, 10, -3 }, { 8258, 10, -4 }, { -14336, 10, -4 }, { -40882, 10, -4 }, { -8667, 10, -4 }, { 3216, 10, -4 }, { -10399, 10, -4 }, { -29202, 10, -4 }, { -2919, 10, -3 }, { -35813, 10, -4 }, { -8165, 10, -4 }, { -6687, 10, -4 }, { -20926, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0335247200000001" }, { 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 { 1538053, 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 { 86357, 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 { "10169797 241 17968105170855689113", "11093857 51 18343869913751956470", "11443803 9 18265048214638124904", "12660671 118 18113616760252777960", "13150687 139 18264503930686522708", "13636023 20 17976832982446016958", "13636023 51 17603577552285370097", "13692114 37 18200019793481874058", "15082195 135 18411987961938386783", "15324884 4 17764279783957269412", "15484559 13 17968382350691523616", "15968369 26 18409726261850628739", "19315092 285 17488737853568507667", "1979834 28 18270946978081616697", "22149856 69 18202567268636534859", "23559900 14 18265903458199959065", "24204213 148 17701228530054530263", "27425 322 17315368178872071020", "513532 50 17967256381574295581", "9831232 110 18267300938106635999" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 824, 10, 0 }, { 1793, 10, -2 }, { 647, 10, -2 }, { 328, 10, -2 }, { 6895, 10, -2 }, { 445, 10, -2 }, { 274, 10, -2 }, { -244, 10, -2 }, { -352, 10, -2 }, { -1395, 10, -2 }, { -525, 10, -2 }, { -653, 10, -2 }, { 77, 10, -2 }, { -99, 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 { 1733448, 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 { 4624, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 18, 12, 7, 23, 11, 20, 10, 15, 22, 19, 13, 21, 2, 8, 14, 17, 5, 16, 4, 24, 3, 9 } } } } }, 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 { "47", "1 -0.18", "10 -0.36", "11 -0.66", "12 -0.48", "16 0.3", "17 0.3", "19 0.06", "2 -0.56", "20 0.34", "21 0.3", "22 0.06", "23 0.57", "24 0.57", "25 0.57", "26 0.12", "27 -0.14", "28 0.28", "29 0.28", "3 -0.57", "31 0.66", "32 -0.14", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.18", "37 0.08", "38 -0.15", "39 0.08", "4 -0.57", "40 -0.15", "41 -0.15", "42 0.28", "43 0.28", "5 -0.68", "6 -0.68", "68 0.15", "69 0.15", "7 -0.65", "70 0.15", "71 0.15", "72 0.4", "73 0.4", "74 0.5", "75 0.15", "76 0.15", "8 -0.57", "9 -0.36" } }, { 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 { 14, 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 { "17", "1 10 acceptor", "1 2 acceptor", "1 3 acceptor", "1 30 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 7 8 31 anion", "6 11 13 14 15 16 17 rings", "6 26 27 33 34 35 36 rings", "6 32 37 38 39 40 41 rings", "7 2 12 20 24 25 26 27 rings" } } }, count { heavy-atom 43, 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 2 } } }