PC-Compounds ::= { { id { id cid 55400059 }, 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 }, element { f, f, f, o, o, o, o, n, n, n, n, n, 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 }, charge { { aid 6, value -1 }, { aid 12, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 28, 30, 30, 31, 31, 32, 33 }, aid2 { 29, 29, 29, 18, 24, 12, 12, 13, 14, 17, 15, 16, 18, 19, 24, 27, 27, 28, 32, 15, 34, 35, 16, 36, 37, 38, 39, 40, 41, 20, 21, 19, 42, 43, 22, 44, 23, 45, 25, 29, 25, 46, 26, 47, 28, 30, 48, 31, 32, 49, 33, 50, 33, 51 }, order { single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single } }, 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 }, conformers { { x { { 82196, 10, -4 }, { 66939, 10, -4 }, { 62453, 10, -4 }, { -13385, 10, -4 }, { -22769, 10, -4 }, { -77396, 10, -4 }, { -56659, 10, -4 }, { 33657, 10, -4 }, { 577, 10, -3 }, { -2894, 10, -3 }, { -51745, 10, -4 }, { -65489, 10, -4 }, { 2564, 10, -3 }, { 27394, 10, -4 }, { 14293, 10, -4 }, { 1233, 10, -3 }, { 4697, 10, -3 }, { -7847, 10, -4 }, { -15962, 10, -4 }, { 51122, 10, -4 }, { 56155, 10, -4 }, { 64458, 10, -4 }, { 6949, 10, -3 }, { -31334, 10, -4 }, { 73642, 10, -4 }, { -45274, 10, -4 }, { -39487, 10, -4 }, { -54885, 10, -4 }, { 68892, 10, -4 }, { -48729, 10, -4 }, { -68056, 10, -4 }, { -61898, 10, -4 }, { -71549, 10, -4 }, { 31801, 10, -4 }, { 21496, 10, -4 }, { 31562, 10, -4 }, { 29312, 10, -4 }, { 18325, 10, -4 }, { 8301, 10, -4 }, { 10322, 10, -4 }, { 7902, 10, -4 }, { -1209, 10, -3 }, { -1611, 10, -3 }, { 44111, 10, -4 }, { 5328, 10, -3 }, { 7665, 10, -3 }, { 84074, 10, -4 }, { -36588, 10, -4 }, { -41087, 10, -4 }, { -75698, 10, -4 }, { -81906, 10, -4 } }, y { { 25346, 10, -4 }, { 27167, 10, -4 }, { 3294, 10, -3 }, { -18758, 10, -4 }, { 4055, 10, -4 }, { 34501, 10, -4 }, { 39648, 10, -4 }, { -10748, 10, -4 }, { -17594, 10, -4 }, { -18157, 10, -4 }, { -23314, 10, -4 }, { 31203, 10, -4 }, { -4513, 10, -4 }, { -2113, 10, -3 }, { -1377, 10, -3 }, { -18793, 10, -4 }, { -7123, 10, -4 }, { -19765, 10, -4 }, { -23617, 10, -4 }, { 5901, 10, -4 }, { -16524, 10, -4 }, { 9525, 10, -4 }, { -12899, 10, -4 }, { -4277, 10, -4 }, { 124, 10, -4 }, { 53, 10, -4 }, { -26728, 10, -4 }, { -9646, 10, -4 }, { 23452, 10, -4 }, { 13585, 10, -4 }, { -556, 10, -3 }, { 17484, 10, -4 }, { 7934, 10, -4 }, { -2345, 10, -4 }, { 4945, 10, -4 }, { -21177, 10, -4 }, { -30947, 10, -4 }, { -23055, 10, -4 }, { -8964, 10, -4 }, { -9482, 10, -4 }, { -27053, 10, -4 }, { -1909, 10, -3 }, { -34511, 10, -4 }, { 13427, 10, -4 }, { -26788, 10, -4 }, { -20226, 10, -4 }, { 2741, 10, -4 }, { -37337, 10, -4 }, { 20912, 10, -4 }, { -12894, 10, -4 }, { 1062, 10, -3 } }, z { { 196, 10, -4 }, { -15188, 10, -4 }, { 523, 10, -3 }, { -17023, 10, -4 }, { 7691, 10, -4 }, { -658, 10, -4 }, { 4377, 10, -4 }, { -247, 10, -4 }, { -392, 10, -3 }, { 3845, 10, -4 }, { -1638, 10, -4 }, { 1531, 10, -4 }, { -10815, 10, -4 }, { 7976, 10, -4 }, { -15149, 10, -4 }, { 9121, 10, -4 }, { 1652, 10, -4 }, { -605, 10, -3 }, { 6077, 10, -4 }, { -1124, 10, -4 }, { 633, 10, -3 }, { 775, 10, -4 }, { 8232, 10, -4 }, { 4895, 10, -4 }, { 5453, 10, -4 }, { 238, 10, -3 }, { 613, 10, -4 }, { -776, 10, -4 }, { -219, 10, -3 }, { 3157, 10, -4 }, { -3144, 10, -4 }, { 767, 10, -4 }, { -2378, 10, -4 }, { -19627, 10, -4 }, { -7117, 10, -4 }, { 18122, 10, -4 }, { 3472, 10, -4 }, { -19376, 10, -4 }, { -22956, 10, -4 }, { 14557, 10, -4 }, { 14771, 10, -4 }, { 1523, 10, -3 }, { 7035, 10, -4 }, { -4644, 10, -4 }, { 844, 10, -3 }, { 11841, 10, -4 }, { 6993, 10, -4 }, { 16, 10, -4 }, { 5622, 10, -4 }, { -561, 10, -3 }, { -43, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "034D567B00000001" }, { 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 { 1006114, 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 { 50858, 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 { "10280341 67 18270667745321363128", "10411042 1 18123467457316623767", "10554248 39 17489311837287650502", "10625338 131 18411131416404655408", "10693767 8 11383842545889424380", "10883706 163 18261391088313537869", "11408170 253 18272374114152910497", "11409948 8 18335717014712351857", "11421887 103 16909730946364634616", "11991303 11 16701737267391200470", "125118 31 18409166628154590448", "12596602 18 18261954141483012522", "12895837 130 18272366461126758663", "13167372 99 18409165520032331778", "13248334 5 18050848810566890627", "13740195 50 18260555520522809577", "13782708 43 8862944965781249958", "13911987 19 17060622187956245031", "14251757 52 18408882958402138472", "14347424 109 18334007282088071866", "14394314 77 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source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 133006, 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 { 3294, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 47, 10, 74, 100, 120, 88, 44, 64, 3, 96, 43, 102, 20, 75, 34, 93, 76, 52, 49, 29, 121, 113, 42, 45, 4, 61, 77, 87, 108, 94, 15, 85, 112, 57, 53, 95, 97, 116, 79, 51, 24, 11, 115, 65, 84, 55, 13, 50, 105, 103, 28, 19, 46, 63, 114, 14, 9, 58, 69, 82, 70, 23, 80, 81, 67, 37, 22, 48, 8, 38, 117, 119, 78, 18, 62, 36, 33, 104, 16, 111, 27, 73, 26, 40, 99, 110, 56, 12, 83, 92, 101, 35, 68, 71, 91, 30, 2, 86, 90, 109, 98, 66, 41, 72, 5, 106, 21, 89, 17, 32, 39, 31, 60, 54, 59, 6, 107, 118, 25, 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 { "41", "1 -0.34", "10 -0.42", "11 -0.63", "12 0.91", "13 0.37", "14 0.37", "15 0.3", "16 0.3", "17 0.1", "18 0.57", "19 0.36", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.14", "23 -0.15", "24 0.54", "25 -0.15", "26 0.09", "27 0.45", "28 0.18", "29 1.16", "3 -0.34", "30 -0.15", "31 -0.15", "32 0.13", "33 -0.15", "4 -0.57", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.06", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "6 -0.52", "7 -0.52", "8 -0.84", "9 -0.66" } }, { 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 { 72, 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 { "10", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "1 8 cation", "6 10 11 24 26 27 28 rings", "6 17 20 21 22 23 25 rings", "6 26 28 30 31 32 33 rings", "6 8 9 13 14 15 16 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }