PC-Compounds ::= { { id { id cid 16760039 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 20, 21, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 9, 26, 17, 27, 13, 43, 19, 44, 18, 21, 9, 11, 12, 14, 15, 16, 13, 18, 21, 28, 29, 20, 30, 23, 31, 25, 19, 32, 22, 33, 24, 34, 19, 22, 20, 35, 24, 36, 25, 37, 38, 39, 40, 41, 42, 45, 46, 47 }, order { single, single, single, single, single, single, single, single, double, double, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 7, lbottom 30, right 20, rtop 35, rbottom 18, parity opposite, type planar }, planar { left 16, ltop 8, lbottom 34, right 24, rtop 38, rbottom 21, 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 }, conformers { { x { { 62963, 10, -4 }, { -87113, 10, -4 }, { 86533, 10, -4 }, { -78134, 10, -4 }, { 15067, 10, -4 }, { -5142, 10, -4 }, { 50739, 10, -4 }, { -46809, 10, -4 }, { 62686, 10, -4 }, { 1888, 10, -4 }, { 37958, 10, -4 }, { 50463, 10, -4 }, { 74647, 10, -4 }, { -55726, 10, -4 }, { -51131, 10, -4 }, { -32429, 10, -4 }, { -73845, 10, -4 }, { 14808, 10, -4 }, { -69338, 10, -4 }, { 27277, 10, -4 }, { -8327, 10, -4 }, { -6474, 10, -3 }, { 62423, 10, -4 }, { -22626, 10, -4 }, { 74515, 10, -4 }, { 64284, 10, -4 }, { -90891, 10, -4 }, { 3946, 10, -4 }, { -2342, 10, -4 }, { 37558, 10, -4 }, { 41232, 10, -4 }, { -52301, 10, -4 }, { -4443, 10, -3 }, { -30015, 10, -4 }, { 27051, 10, -4 }, { -67528, 10, -4 }, { 62323, 10, -4 }, { -24411, 10, -4 }, { 83796, 10, -4 }, { 64536, 10, -4 }, { 73597, 10, -4 }, { 55757, 10, -4 }, { 8477, 10, -3 }, { -87091, 10, -4 }, { -86599, 10, -4 }, { -88569, 10, -4 }, { -101773, 10, -4 } }, y { { -13209, 10, -4 }, { -86, 10, -4 }, { 76, 10, -4 }, { 15167, 10, -4 }, { -20027, 10, -4 }, { 2782, 10, -4 }, { 3851, 10, -4 }, { 1356, 10, -4 }, { -1523, 10, -4 }, { -4008, 10, -4 }, { -2971, 10, -4 }, { 15724, 10, -4 }, { 5131, 10, -4 }, { 8558, 10, -4 }, { -6288, 10, -4 }, { 1842, 10, -4 }, { 451, 10, -4 }, { -9983, 10, -4 }, { 8103, 10, -4 }, { -2608, 10, -4 }, { -367, 10, -4 }, { -6743, 10, -4 }, { 22376, 10, -4 }, { -13, 10, -2 }, { 17081, 10, -4 }, { -25247, 10, -4 }, { -8139, 10, -4 }, { 5102, 10, -4 }, { -11377, 10, -4 }, { -8771, 10, -4 }, { 20262, 10, -4 }, { 1456, 10, -3 }, { -12212, 10, -4 }, { 5104, 10, -4 }, { 3025, 10, -4 }, { -12929, 10, -4 }, { 31707, 10, -4 }, { -4304, 10, -4 }, { 22321, 10, -4 }, { -33636, 10, -4 }, { -25237, 10, -4 }, { -26592, 10, -4 }, { -7953, 10, -4 }, { 13697, 10, -4 }, { -4364, 10, -4 }, { -1871, 10, -3 }, { -7393, 10, -4 } }, z { { -10306, 10, -4 }, { 5478, 10, -4 }, { -4907, 10, -4 }, { -15951, 10, -4 }, { -4011, 10, -4 }, { -13766, 10, -4 }, { 1282, 10, -4 }, { -3549, 10, -4 }, { -3257, 10, -4 }, { 8265, 10, -4 }, { -1418, 10, -4 }, { 8443, 10, -4 }, { -57, 10, -3 }, { -11332, 10, -4 }, { 7168, 10, -4 }, { -6726, 10, -4 }, { 2443, 10, -4 }, { 3054, 10, -4 }, { -8315, 10, -4 }, { 6671, 10, -4 }, { -2329, 10, -4 }, { 10184, 10, -4 }, { 1113, 10, -3 }, { 1861, 10, -4 }, { 6624, 10, -4 }, { -2795, 10, -4 }, { 16629, 10, -4 }, { 13994, 10, -4 }, { 15191, 10, -4 }, { -10608, 10, -4 }, { 11935, 10, -4 }, { -19727, 10, -4 }, { 13317, 10, -4 }, { -16817, 10, -4 }, { 1593, 10, -3 }, { 18646, 10, -4 }, { 1669, 10, -3 }, { 12116, 10, -4 }, { 8741, 10, -4 }, { -9804, 10, -4 }, { 2955, 10, -4 }, { 3932, 10, -4 }, { -10103, 10, -4 }, { -12446, 10, -4 }, { 25973, 10, -4 }, { 14942, 10, -4 }, { 17602, 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 "00FFBCE700000072" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 937466, 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 { 45672, 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 18187079564289273939", "10299344 5 16630527332103152525", "106641 1 17313103081132300313", "11135609 127 17631439237817403200", "11315181 36 18410292498534992009", "11638347 137 16805315583643692192", "12089408 11 15841550786281902748", "14251764 18 15841549661169218087", "14251764 46 18408325488231115043", "14933364 13 18410855460128174792", "150020 25 18335139769614559031", "15183329 4 15051735304345536618", "15301273 46 18186799162521403380", "15419008 47 18187076256595634189", "15510794 2 18187366519169766899", "15690457 1 13406790047349023497", "1577012 14 17632569483259821678", "18335252 114 17989199361353532568", "20157964 124 18202001032732606990", "21033648 29 18266447893177199648", "21130935 74 17603861145029039795", "21150785 3 16415479363348756081", "22224240 67 18259983794748974219", "22956985 138 15215519528004968930", "28498 318 9943813282944157057", "3092352 35 17131834274710988943", "4073 2 18337953519277154674", "5219985 9 16343702127369254505", "5283156 175 16343708720929802504", "5758199 1 16877660154200167873", "58902169 19 16917061204969347860", "59682541 35 18187650232351504907", "6691757 9 15647062556097609233", "67123 10 18201720678594673971", "9663363 56 17748827433331797475", "9953998 17 18335425695227304683" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52043, 10, -2 }, { 3264, 10, -2 }, { 167, 10, -2 }, { 12, 10, -1 }, { 1873, 10, -2 }, { 2, 10, -1 }, { 1, 10, -2 }, { -476, 10, -2 }, { 271, 10, -2 }, { -358, 10, -2 }, { 5, 10, -2 }, { 175, 10, -2 }, { -17, 10, -2 }, { 326, 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 { 1102914, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2908, 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 { 114, 139, 100, 1, 94, 104, 59, 122, 121, 98, 88, 115, 69, 25, 78, 77, 117, 27, 71, 64, 56, 9, 135, 2, 84, 28, 124, 49, 51, 133, 127, 45, 128, 20, 62, 21, 102, 73, 17, 63, 10, 132, 50, 103, 14, 39, 75, 95, 5, 23, 129, 107, 68, 34, 118, 53, 126, 79, 31, 24, 96, 140, 41, 30, 58, 137, 6, 125, 92, 113, 61, 44, 33, 82, 93, 29, 55, 99, 105, 38, 101, 47, 89, 80, 97, 138, 123, 74, 120, 116, 3, 60, 42, 40, 141, 85, 22, 119, 83, 65, 91, 70, 18, 131, 81, 32, 11, 67, 134, 111, 136, 19, 109, 7, 15, 54, 48, 26, 16, 57, 66, 112, 86, 37, 106, 36, 110, 8, 43, 13, 108, 130, 46, 35, 12, 90, 76, 4, 87, 72, 52 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.36", "10 0.12", "11 -0.18", "12 -0.15", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.18", "17 0.08", "18 0.49", "19 0.08", "2 -0.36", "20 -0.14", "21 0.49", "22 -0.15", "23 -0.15", "24 -0.14", "25 -0.15", "26 0.28", "27 0.28", "3 -0.53", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.53", "43 0.45", "44 0.45", "5 -0.57", "6 -0.57", "7 0.03", "8 0.03", "9 0.08" } }, { 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 { "9", "1 1 acceptor", "1 10 anion", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "6 7 9 12 13 23 25 rings", "6 8 14 15 17 19 22 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 24 } } }