PC-Compounds ::= { { id { id cid 69247954 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 22, 22 }, aid2 { 13, 17, 22, 19, 22, 6, 7, 10, 8, 9, 12, 8, 23, 24, 9, 25, 26, 27, 28, 29, 30, 11, 31, 32, 13, 33, 34, 35, 36, 37, 14, 15, 38, 16, 39, 18, 20, 18, 19, 40, 21, 21, 41, 42, 43, 44 }, order { 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, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single } }, stereo { planar { left 14, ltop 13, lbottom 38, right 15, rtop 16, rbottom 39, parity any, type planar } }, 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 }, conformers { { x { { 7663, 10, -4 }, { -51373, 10, -4 }, { -69286, 10, -4 }, { 42731, 10, -4 }, { 68913, 10, -4 }, { 5495, 10, -3 }, { 45037, 10, -4 }, { 66612, 10, -4 }, { 5669, 10, -3 }, { 31624, 10, -4 }, { 1831, 10, -3 }, { 80012, 10, -4 }, { 6445, 10, -4 }, { -6943, 10, -4 }, { -18108, 10, -4 }, { -31756, 10, -4 }, { -47127, 10, -4 }, { -34193, 10, -4 }, { -57356, 10, -4 }, { -42207, 10, -4 }, { -55216, 10, -4 }, { -65421, 10, -4 }, { 53335, 10, -4 }, { 57621, 10, -4 }, { 4714, 10, -3 }, { 36248, 10, -4 }, { 64559, 10, -4 }, { 756, 10, -2 }, { 58349, 10, -4 }, { 53994, 10, -4 }, { 32594, 10, -4 }, { 3159, 10, -3 }, { 17188, 10, -4 }, { 17656, 10, -4 }, { 81985, 10, -4 }, { 89215, 10, -4 }, { 78049, 10, -4 }, { -6927, 10, -4 }, { -17487, 10, -4 }, { -26514, 10, -4 }, { -40312, 10, -4 }, { -63303, 10, -4 }, { -67861, 10, -4 }, { -71185, 10, -4 } }, y { { -25045, 10, -4 }, { 22064, 10, -4 }, { 8485, 10, -4 }, { -1386, 10, -4 }, { 8339, 10, -4 }, { -8089, 10, -4 }, { 5118, 10, -4 }, { 1817, 10, -4 }, { 15034, 10, -4 }, { -10847, 10, -4 }, { -3391, 10, -4 }, { 17811, 10, -4 }, { -1283, 10, -3 }, { -6241, 10, -4 }, { -13603, 10, -4 }, { -8082, 10, -4 }, { 9692, 10, -4 }, { 4964, 10, -4 }, { 1938, 10, -4 }, { -16005, 10, -4 }, { -10973, 10, -4 }, { 2123, 10, -3 }, { -12332, 10, -4 }, { -16382, 10, -4 }, { -232, 10, -3 }, { 10795, 10, -4 }, { 9253, 10, -4 }, { -3697, 10, -4 }, { 19295, 10, -4 }, { 23321, 10, -4 }, { -17485, 10, -4 }, { -17357, 10, -4 }, { 2506, 10, -4 }, { 336, 10, -3 }, { 22316, 10, -4 }, { 12685, 10, -4 }, { 25867, 10, -4 }, { 4593, 10, -4 }, { -24453, 10, -4 }, { 11393, 10, -4 }, { -2616, 10, -3 }, { -17047, 10, -4 }, { 29085, 10, -4 }, { 22975, 10, -4 } }, z { { 976, 10, -4 }, { 6392, 10, -4 }, { -2297, 10, -4 }, { 3376, 10, -4 }, { -4091, 10, -4 }, { 7987, 10, -4 }, { -958, 10, -3 }, { 8857, 10, -4 }, { -8706, 10, -4 }, { 2533, 10, -4 }, { 2328, 10, -4 }, { -3233, 10, -4 }, { 1309, 10, -4 }, { 75, 10, -3 }, { -156, 10, -4 }, { -862, 10, -4 }, { 2636, 10, -4 }, { 3498, 10, -4 }, { -2325, 10, -4 }, { -593, 10, -3 }, { -6697, 10, -4 }, { 3234, 10, -4 }, { 17972, 10, -4 }, { 1297, 10, -4 }, { -17388, 10, -4 }, { -12792, 10, -4 }, { 16679, 10, -4 }, { 11878, 10, -4 }, { -18676, 10, -4 }, { -2017, 10, -4 }, { -6159, 10, -4 }, { 11381, 10, -4 }, { 11507, 10, -4 }, { -6264, 10, -4 }, { -13024, 10, -4 }, { -222, 10, -4 }, { 3936, 10, -4 }, { 937, 10, -4 }, { -553, 10, -4 }, { 7647, 10, -4 }, { -9339, 10, -4 }, { -10599, 10, -4 }, { -401, 10, -3 }, { 12392, 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 "0420A3D200000001" }, { 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 { 487896, 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 { 40754, 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 { "10 15 18040439884499013841", "10087517 78 18409164385960726597", "10411042 1 17909543206388164367", "10595046 47 18411133628429058083", "106641 1 17821453469953211699", "10730089 173 18272370871456979425", "11315181 36 18187643635577429287", "11991303 11 16199860773834630332", "12236239 1 18408318882608577394", "125118 31 18335701602892619344", "12616971 3 14634878573314498538", "13167372 99 18335419045979386208", "13288520 33 9223230750317813219", "13631057 29 18337386162914504635", "13668630 136 12391511983706881780", "13685833 64 8214139659874178110", "13785724 45 17831009136348244146", "14178184 131 8285612326965576337", "14251757 52 18408601492226813752", "14251764 18 18187363255184084118", "14556957 393 15338570430480563304", "14729087 3 18411979174229161576", "14849402 71 18188494691162139324", "14933364 13 18413671318234324522", "15048467 5 18408885131012115618", "15183329 4 18273216400056790680", "15348495 7 14779841502198295052", "155225 5 18056481656101894801", "15690457 1 8862941662872278120", "1577012 14 18408319991063379146", "16989713 51 17416677150111726207", "17093844 174 15140955163282580007", "17134984 74 14333121971216545732", "17780758 139 11530475636835868303", "19427546 20 18341888615932800359", "20281389 69 17967811630767184988", "20526848 3 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} }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42518, 10, -2 }, { 2383, 10, -2 }, { 208, 10, -2 }, { 84, 10, -2 }, { 1623, 10, -2 }, { 31, 10, -2 }, { -3, 10, -2 }, { 1428, 10, -2 }, { -92, 10, -2 }, { -144, 10, -2 }, { 3, 10, -2 }, { 56, 10, -2 }, { 7, 10, -2 }, { -189, 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 { 894556, 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 { 2401, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 56, 32, 43, 99, 167, 31, 189, 23, 79, 148, 185, 60, 29, 143, 172, 154, 13, 194, 67, 123, 114, 78, 30, 2, 180, 41, 46, 51, 126, 47, 75, 195, 95, 39, 192, 45, 115, 22, 190, 152, 175, 111, 187, 155, 81, 24, 16, 130, 19, 11, 109, 153, 74, 150, 84, 57, 93, 193, 118, 10, 50, 7, 165, 42, 112, 64, 105, 119, 132, 12, 36, 146, 63, 120, 38, 18, 62, 5, 162, 48, 4, 21, 188, 176, 69, 127, 88, 186, 183, 73, 85, 26, 8, 3, 124, 156, 70, 178, 182, 141, 53, 28, 170, 181, 137, 136, 27, 76, 77, 128, 151, 197, 33, 166, 86, 161, 179, 147, 83, 89, 139, 90, 65, 92, 72, 68, 142, 110, 6, 40, 133, 129, 97, 196, 103, 106, 34, 149, 54, 9, 91, 104, 100, 107, 35, 44, 102, 191, 134, 177, 122, 121, 117, 113, 94, 98, 14, 66, 20, 37, 160, 61, 173, 174, 101, 145, 55, 164, 15, 80, 168, 135, 163, 125, 169, 140, 184, 158, 17, 96, 138, 116, 71, 52, 144, 25, 49, 159, 58, 82, 87, 59, 171, 157, 108, 131 } } } } }, 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 { "27", "1 -0.57", "10 0.27", "11 0.06", "12 0.27", "13 0.49", "14 -0.14", "15 -0.18", "16 0.03", "17 0.08", "18 -0.15", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.56", "3 -0.36", "38 0.15", "39 0.15", "4 -0.81", "40 0.15", "41 0.15", "42 0.15", "5 -0.81", "6 0.27", "7 0.27", "8 0.27", "9 0.27" } }, { 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 { 68, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "5 2 3 17 19 22 rings", "6 16 17 18 19 20 21 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }