PC-Compounds ::= { { id { id cid 44601847 }, 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 }, element { br, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 5, value -1 }, { aid 8, value 1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26, 28, 28, 29, 30, 31 }, aid2 { 30, 13, 15, 8, 8, 9, 9, 27, 14, 18, 11, 25, 27, 41, 29, 31, 14, 16, 17, 20, 22, 21, 32, 18, 33, 21, 20, 23, 25, 34, 35, 24, 36, 24, 37, 38, 39, 27, 28, 29, 30, 40, 42, 31, 43 }, order { single, single, single, single, double, single, double, double, single, single, single, double, single, single, double, single, double, single, single, single, double, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single } }, stereo { planar { left 10, ltop -1, lbottom 11, right 25, rtop 39, rbottom 19, 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 }, conformers { { x { { 75679, 10, -4 }, { -36625, 10, -4 }, { -43873, 10, -4 }, { -22064, 10, -4 }, { -34569, 10, -4 }, { -3232, 10, -3 }, { 26003, 10, -4 }, { -33366, 10, -4 }, { -3375, 10, -3 }, { 14021, 10, -4 }, { 27401, 10, -4 }, { 69114, 10, -4 }, { -35883, 10, -4 }, { -34296, 10, -4 }, { -27201, 10, -4 }, { -36763, 10, -4 }, { -33587, 10, -4 }, { -34467, 10, -4 }, { -4107, 10, -4 }, { -13762, 10, -4 }, { -36057, 10, -4 }, { -30985, 10, -4 }, { -789, 10, -3 }, { -21329, 10, -4 }, { 9905, 10, -4 }, { 47384, 10, -4 }, { 32623, 10, -4 }, { 53363, 10, -4 }, { 55631, 10, -4 }, { 67207, 10, -4 }, { 74566, 10, -4 }, { -3811, 10, -3 }, { -32343, 10, -4 }, { -10785, 10, -4 }, { -36803, 10, -4 }, { -41438, 10, -4 }, { -485, 10, -4 }, { -24277, 10, -4 }, { 1708, 10, -3 }, { 47249, 10, -4 }, { 32954, 10, -4 }, { 51813, 10, -4 }, { 85405, 10, -4 } }, y { { -3192, 10, -3 }, { 15512, 10, -4 }, { -4191, 10, -4 }, { -2508, 10, -4 }, { -4082, 10, -3 }, { -4698, 10, -3 }, { -9413, 10, -4 }, { -4701, 10, -4 }, { -38084, 10, -4 }, { 13573, 10, -4 }, { 11636, 10, -4 }, { 89, 10, -2 }, { 2192, 10, -4 }, { -787, 10, -3 }, { 23995, 10, -4 }, { -1092, 10, -4 }, { -21215, 10, -4 }, { -24498, 10, -4 }, { 28953, 10, -4 }, { 20258, 10, -4 }, { -14436, 10, -4 }, { 36432, 10, -4 }, { 41389, 10, -4 }, { 45129, 10, -4 }, { 25057, 10, -4 }, { -1683, 10, -4 }, { -285, 10, -4 }, { -1419, 10, -3 }, { 9453, 10, -4 }, { -15165, 10, -4 }, { -3428, 10, -4 }, { 6614, 10, -4 }, { -28905, 10, -4 }, { 1065, 10, -3 }, { -16623, 10, -4 }, { 39397, 10, -4 }, { 48275, 10, -4 }, { 54811, 10, -4 }, { 32384, 10, -4 }, { -2318, 10, -3 }, { 18967, 10, -4 }, { 1955, 10, -3 }, { -3499, 10, -4 } }, z { { 1675, 10, -4 }, { -4286, 10, -4 }, { -3075, 10, -3 }, { -28898, 10, -4 }, { 23718, 10, -4 }, { 2767, 10, -4 }, { -7582, 10, -4 }, { -2393, 10, -3 }, { 115, 10, -2 }, { 1161, 10, -4 }, { 195, 10, -3 }, { -1119, 10, -4 }, { -569, 10, -4 }, { -10099, 10, -4 }, { 663, 10, -4 }, { 1296, 10, -3 }, { -6102, 10, -4 }, { 7428, 10, -4 }, { 5747, 10, -4 }, { 674, 10, -4 }, { 16958, 10, -4 }, { 5725, 10, -4 }, { 10809, 10, -4 }, { 10795, 10, -4 }, { 576, 10, -3 }, { -1761, 10, -4 }, { -2706, 10, -4 }, { -671, 10, -4 }, { -194, 10, -3 }, { 194, 10, -4 }, { -71, 10, -4 }, { 20505, 10, -4 }, { -13701, 10, -4 }, { -3439, 10, -4 }, { 27579, 10, -4 }, { 5747, 10, -4 }, { 14796, 10, -4 }, { 14735, 10, -4 }, { 9906, 10, -4 }, { -457, 10, -4 }, { 6234, 10, -4 }, { -3021, 10, -4 }, { 566, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.21" }, value sval "02A891F700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1047428, 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 { 76297, 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 { "10305334 12 18342190938406433387", "10391435 84 18335129930535515536", "10462674 296 17697309982525398902", "10483366 6 17845066521547900493", "10675989 125 16544688154660889648", "11227688 84 18053938738866676381", "14114206 34 18263905701344120093", "14150023 24 17764877892218694857", "14279260 333 18264203613741187538", "14659021 117 18411692175618930385", "14844126 61 18059286570161121757", "15439362 3 17182218020659936473", "15467298 65 18188489065636229458", "16628084 112 18048587128507100309", "18927931 339 18341900679540730332", "19246450 95 18198088944696614201", "19311894 1 18341046427932289918", "21133665 82 18054511296619584636", "21796203 349 17842301412247467608", "23428019 142 18261663779722665047", "23466295 7 18335146431494106689", "23559900 14 18341884191320712504", "25025965 108 17773291471411514814", "3383291 50 18411985728924028283", "395649 100 18335704923904386146", "4073 2 18339647725145837272", "44802255 64 17677892319215177237", "484985 159 18334859416046299403", "49967989 163 18337966606142777918", "5309563 4 18196656422009680931", "58260988 647 17909533293534716567", "613672 6 18124289826270184817", "6431902 208 18411981386390455190" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58379, 10, -2 }, { 1734, 10, -2 }, { 588, 10, -2 }, { 174, 10, -2 }, { 458, 10, -1 }, { 71, 10, -2 }, { 117, 10, -2 }, { 1114, 10, -2 }, { 58, 10, -2 }, { -798, 10, -2 }, { -343, 10, -2 }, { -363, 10, -2 }, { 123, 10, -2 }, { 3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1255101, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3275, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 39, 72, 65, 85, 57, 84, 69, 98, 41, 81, 3, 112, 90, 83, 104, 82, 97, 107, 43, 63, 80, 110, 67, 100, 33, 79, 25, 88, 87, 22, 16, 68, 86, 27, 111, 2, 8, 95, 15, 109, 73, 108, 103, 19, 99, 34, 50, 56, 61, 105, 20, 78, 64, 94, 58, 17, 75, 13, 14, 10, 42, 40, 46, 89, 48, 53, 102, 55, 26, 28, 91, 24, 106, 11, 96, 76, 35, 52, 70, 92, 5, 47, 12, 49, 7, 101, 51, 59, 36, 77, 32, 74, 71, 6, 9, 44, 37, 66, 54, 4, 93, 31, 38, 62, 29, 30, 18, 23, 60, 45, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.11", "10 -0.51", "11 -0.37", "12 -0.62", "13 0.08", "14 0.13", "15 0.08", "16 -0.15", "17 -0.15", "18 0.13", "19 0.09", "2 -0.17", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.3", "26 0.09", "27 0.54", "28 -0.15", "29 0.16", "3 -0.52", "30 0.11", "31 0.16", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.06", "4 -0.52", "40 0.15", "41 0.37", "42 0.15", "43 0.15", "5 -0.52", "6 -0.52", "7 -0.57", "8 0.91", "9 0.91" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 1 hydrophobe", "1 10 acceptor", "1 11 donor", "1 12 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 acceptor", "6 12 26 28 29 30 31 rings", "6 13 14 16 17 18 21 rings", "6 15 19 20 22 23 24 rings" } } }, count { heavy-atom 31, 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 2 } } }