PC-Compound ::= { id { id cid 6436020 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 4, value -1 }, { aid 7, value 1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 19, 20, 21, 22, 23, 24, 24, 25, 25, 26, 26, 26 }, aid2 { 17, 23, 7, 7, 8, 8, 23, 20, 21, 10, 11, 27, 28, 12, 29, 30, 13, 31, 32, 14, 33, 34, 15, 35, 36, 16, 37, 38, 17, 18, 19, 39, 40, 20, 21, 41, 42, 43, 44, 22, 22, 45, 24, 25, 46, 26, 47, 48, 49, 50 }, order { single, single, single, double, single, double, double, 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, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 24, ltop 23, lbottom 46, right 25, rtop 47, rbottom 26, parity opposite, 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, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 2274, 10, -4 }, { -2989, 10, -3 }, { -811, 10, -3 }, { -50715, 10, -4 }, { -59064, 10, -4 }, { 1, 10, -1 }, { -19719, 10, -4 }, { -49272, 10, -4 }, { 15824, 10, -4 }, { 28744, 10, -4 }, { 4419, 10, -4 }, { 35496, 10, -4 }, { -536, 10, -4 }, { 48779, 10, -4 }, { -12338, 10, -4 }, { 55391, 10, -4 }, { -1037, 10, -3 }, { -25114, 10, -4 }, { 68424, 10, -4 }, { -21407, 10, -4 }, { -3615, 10, -3 }, { -34298, 10, -4 }, { 7025, 10, -4 }, { 20725, 10, -4 }, { 27517, 10, -4 }, { 41363, 10, -4 }, { 18121, 10, -4 }, { 12289, 10, -4 }, { 26825, 10, -4 }, { 35695, 10, -4 }, { 7499, 10, -4 }, { -389, 10, -3 }, { 28905, 10, -4 }, { 37241, 10, -4 }, { -3432, 10, -4 }, { 7529, 10, -4 }, { 55539, 10, -4 }, { 47028, 10, -4 }, { 48603, 10, -4 }, { 57382, 10, -4 }, { -26302, 10, -4 }, { 75561, 10, -4 }, { 72989, 10, -4 }, { 66703, 10, -4 }, { -42923, 10, -4 }, { 25016, 10, -4 }, { 23059, 10, -4 }, { 48119, 10, -4 }, { 41471, 10, -4 }, { 45259, 10, -4 } }, y { { 8282, 10, -4 }, { 30872, 10, -4 }, { 28769, 10, -4 }, { -23679, 10, -4 }, { -4955, 10, -4 }, { 16843, 10, -4 }, { 24227, 10, -4 }, { -12088, 10, -4 }, { -35951, 10, -4 }, { -29301, 10, -4 }, { -26436, 10, -4 }, { -20612, 10, -4 }, { -17966, 10, -4 }, { -14964, 10, -4 }, { -9432, 10, -4 }, { -6012, 10, -4 }, { 3345, 10, -4 }, { -14629, 10, -4 }, { -105, 10, -4 }, { 11092, 10, -4 }, { -6881, 10, -4 }, { 598, 10, -3 }, { 15081, 10, -4 }, { 19862, 10, -4 }, { 26738, 10, -4 }, { 31922, 10, -4 }, { -42216, 10, -4 }, { -4277, 10, -3 }, { -2338, 10, -3 }, { -3725, 10, -3 }, { -19971, 10, -4 }, { -32494, 10, -4 }, { -12304, 10, -4 }, { -26541, 10, -4 }, { -24543, 10, -4 }, { -11756, 10, -4 }, { -23197, 10, -4 }, { -9189, 10, -4 }, { 2148, 10, -4 }, { -11783, 10, -4 }, { -24689, 10, -4 }, { -7995, 10, -4 }, { 6243, 10, -4 }, { 6025, 10, -4 }, { 11996, 10, -4 }, { 17637, 10, -4 }, { 28865, 10, -4 }, { 27667, 10, -4 }, { 42813, 10, -4 }, { 2941, 10, -3 } }, z { { -3448, 10, -4 }, { -13847, 10, -4 }, { -12085, 10, -4 }, { 713, 10, -3 }, { -715, 10, -4 }, { 1829, 10, -3 }, { -10757, 10, -4 }, { 2548, 10, -4 }, { -1053, 10, -4 }, { 3796, 10, -4 }, { -4798, 10, -4 }, { -6835, 10, -4 }, { 6949, 10, -4 }, { -1752, 10, -4 }, { 3036, 10, -4 }, { -12232, 10, -4 }, { -1999, 10, -4 }, { 458, 10, -3 }, { -7089, 10, -4 }, { -5566, 10, -4 }, { 1014, 10, -4 }, { -4059, 10, -4 }, { 7813, 10, -4 }, { 4889, 10, -4 }, { 14158, 10, -4 }, { 12035, 10, -4 }, { -9761, 10, -4 }, { 6783, 10, -4 }, { 12813, 10, -4 }, { 6788, 10, -4 }, { -13099, 10, -4 }, { -8651, 10, -4 }, { -9593, 10, -4 }, { -15894, 10, -4 }, { 15253, 10, -4 }, { 10955, 10, -4 }, { 855, 10, -4 }, { 7409, 10, -4 }, { -14977, 10, -4 }, { -21335, 10, -4 }, { 853, 10, -3 }, { -4512, 10, -4 }, { -14748, 10, -4 }, { 1817, 10, -4 }, { -683, 10, -3 }, { -482, 10, -3 }, { 23838, 10, -4 }, { 19519, 10, -4 }, { 13092, 10, -4 }, { 2117, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "006234B400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 621723, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50911, 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 { "10498660 4 18195816172278436150", "11112241 14 16771800382170379752", "11578080 2 16879612801026131599", "12166972 35 18115035104636208550", "13140716 1 18336262333175740707", "13402501 40 18411421739398844134", "13533116 47 17846220024623582224", "13617811 41 18115310123364548012", "14787075 74 18335145258583419362", "14931854 50 18340502097251771910", "15927050 60 17912079753299431238", "17980427 26 17057784472882923729", "20028762 73 17549542264045443199", "20715895 44 17322382701963180012", "21049683 271 18335994163480367519", "22182313 1 18261656147855995637", "23352939 185 18271531905251231923", "23559900 14 18334009497510370997", "3298306 158 18412255126278719900", "350125 39 18337956693009761049", "5265222 85 17474674327119531896", "532947 4 18270397329631504050", "552612 73 18337108965287208429", "59554788 170 18410853295528032669", "59755656 215 18335132090260383117" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48989, 10, -2 }, { 1163, 10, -2 }, { 446, 10, -2 }, { 12, 10, -1 }, { 514, 10, -2 }, { 66, 10, -2 }, { 5, 10, -2 }, { -287, 10, -2 }, { -2, 10, 0 }, { 243, 10, -2 }, { 42, 10, -2 }, { 41, 10, -2 }, { 86, 10, -2 }, { 259, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 99442, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2833, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 162, 116, 32, 12, 102, 40, 50, 164, 114, 13, 72, 175, 92, 179, 56, 35, 48, 43, 124, 38, 6, 27, 150, 15, 130, 28, 163, 97, 66, 170, 145, 108, 89, 8, 96, 99, 23, 166, 46, 101, 67, 25, 148, 109, 172, 111, 134, 93, 19, 167, 80, 160, 81, 176, 10, 147, 9, 121, 100, 39, 14, 178, 123, 135, 155, 75, 118, 95, 131, 90, 29, 4, 84, 69, 87, 74, 132, 103, 53, 177, 144, 41, 17, 44, 47, 151, 7, 159, 94, 128, 60, 45, 125, 88, 129, 68, 77, 20, 63, 119, 174, 113, 158, 110, 71, 76, 143, 11, 138, 21, 142, 115, 79, 83, 59, 5, 140, 42, 18, 152, 52, 137, 78, 153, 122, 168, 133, 91, 120, 2, 51, 136, 105, 165, 49, 31, 112, 24, 58, 154, 30, 106, 126, 156, 16, 61, 171, 62, 3, 161, 22, 70, 157, 82, 107, 64, 146, 104, 33, 139, 98, 141, 54, 149, 26, 37, 73, 169, 117, 86, 57, 173, 65, 85, 127, 36, 34, 55 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "23", "1 -0.23", "13 0.14", "15 -0.14", "17 0.08", "18 -0.15", "2 -0.52", "20 0.13", "21 0.13", "22 -0.15", "23 0.71", "24 -0.14", "25 -0.29", "26 0.14", "3 -0.52", "4 -0.52", "41 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.52", "6 -0.57", "7 0.91", "8 0.91" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 12, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 19 hydrophobe", "1 2 acceptor", "1 2 anion", "1 26 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 acceptor", "6 15 17 18 20 21 22 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }