PC-Compounds ::= { { id { id cid 70551564 }, 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 }, element { cl, f, f, f, o, o, o, o, o, o, o, o, 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, h }, charge { { aid 8, value -1 }, { aid 13, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 11, 12, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 24, 24, 24, 25, 26, 26, 27, 28, 30, 31, 32, 32, 32 }, aid2 { 25, 29, 29, 29, 19, 22, 20, 30, 23, 42, 13, 13, 23, 30, 31, 16, 15, 16, 17, 20, 33, 34, 18, 19, 35, 21, 23, 21, 36, 37, 38, 25, 26, 27, 28, 29, 27, 28, 39, 40, 41, 31, 32, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, double, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, 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 }, conformers { { x { { 33056, 10, -4 }, { 53477, 10, -4 }, { 56699, 10, -4 }, { 67032, 10, -4 }, { 11588, 10, -4 }, { -19225, 10, -4 }, { -33159, 10, -4 }, { -42562, 10, -4 }, { -46746, 10, -4 }, { -45484, 10, -4 }, { -7407, 10, -4 }, { -31607, 10, -4 }, { -39169, 10, -4 }, { -15424, 10, -4 }, { -17118, 10, -4 }, { -26206, 10, -4 }, { -2723, 10, -4 }, { -24286, 10, -4 }, { -806, 10, -4 }, { -1217, 10, -3 }, { -11586, 10, -4 }, { 22285, 10, -4 }, { -35288, 10, -4 }, { 4358, 10, -3 }, { 32872, 10, -4 }, { 22343, 10, -4 }, { 43521, 10, -4 }, { 32992, 10, -4 }, { 54963, 10, -4 }, { -15689, 10, -4 }, { -24341, 10, -4 }, { -23411, 10, -4 }, { -11568, 10, -4 }, { -27542, 10, -4 }, { 5544, 10, -4 }, { -13912, 10, -4 }, { -1426, 10, -4 }, { -9989, 10, -4 }, { 14226, 10, -4 }, { 51808, 10, -4 }, { 32855, 10, -4 }, { -40598, 10, -4 }, { -2737, 10, -3 }, { -2925, 10, -3 }, { -12989, 10, -4 } }, y { { 31031, 10, -4 }, { -19617, 10, -4 }, { -17398, 10, -4 }, { -4352, 10, -4 }, { 26105, 10, -4 }, { -22259, 10, -4 }, { 21787, 10, -4 }, { -5482, 10, -4 }, { 10626, 10, -4 }, { 29983, 10, -4 }, { -4223, 10, -3 }, { -47632, 10, -4 }, { 4873, 10, -4 }, { 6162, 10, -4 }, { -4052, 10, -4 }, { 10313, 10, -4 }, { 11467, 10, -4 }, { 19764, 10, -4 }, { 20923, 10, -4 }, { -17873, 10, -4 }, { 25071, 10, -4 }, { 17314, 10, -4 }, { 24368, 10, -4 }, { -673, 10, -4 }, { 18515, 10, -4 }, { 7118, 10, -4 }, { 9522, 10, -4 }, { -1875, 10, -4 }, { -10291, 10, -4 }, { -34402, 10, -4 }, { -37853, 10, -4 }, { -28953, 10, -4 }, { -703, 10, -4 }, { -4765, 10, -4 }, { 8277, 10, -4 }, { -24951, 10, -4 }, { -17604, 10, -4 }, { 32475, 10, -4 }, { 6098, 10, -4 }, { 10405, 10, -4 }, { -9732, 10, -4 }, { 24908, 10, -4 }, { -19046, 10, -4 }, { -33276, 10, -4 }, { -28189, 10, -4 } }, z { { -1874, 10, -3 }, { 13584, 10, -4 }, { -7805, 10, -4 }, { 6101, 10, -4 }, { 1854, 10, -4 }, { -7894, 10, -4 }, { 26788, 10, -4 }, { -1023, 10, -4 }, { -15338, 10, -4 }, { 9538, 10, -4 }, { -7534, 10, -4 }, { 7557, 10, -4 }, { -7194, 10, -4 }, { -12677, 10, -4 }, { -23661, 10, -4 }, { -4862, 10, -4 }, { -10421, 10, -4 }, { 5213, 10, -4 }, { -346, 10, -4 }, { -1954, 10, -3 }, { 7471, 10, -4 }, { 2131, 10, -4 }, { 13607, 10, -4 }, { 317, 10, -3 }, { -6871, 10, -4 }, { 11647, 10, -4 }, { -6351, 10, -4 }, { 12168, 10, -4 }, { 373, 10, -3 }, { -33, 10, -2 }, { 8486, 10, -4 }, { 20509, 10, -4 }, { -32521, 10, -4 }, { -26926, 10, -4 }, { -16719, 10, -4 }, { -27728, 10, -4 }, { -17341, 10, -4 }, { 15278, 10, -4 }, { 18803, 10, -4 }, { -13342, 10, -4 }, { 19671, 10, -4 }, { 32369, 10, -4 }, { 18192, 10, -4 }, { 28682, 10, -4 }, { 23713, 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 "0434880C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 910063, 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 { 55968, 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 18198340654658860375", "11135609 12 18116703205197787304", "12156800 1 17319065698399083083", "12788726 201 18128820922705094677", "13135754 10 18263942062273458475", "13631057 29 17904489849965087300", "13726171 33 17842027604020177052", "1813 80 18262522464778079452", "20775530 9 18045205288322268950", "21049683 271 9870590194244842257", "3383291 50 18343011207876476927", "3633792 109 18267846338254675501", "3737641 26 17830463030812646386", "4058900 60 17971745576503808381", "4073 2 18342729742311776482", "445580 42 18412538834253536410", "463206 1 18408319965588838232", "469060 322 15068902043772737619", "484985 159 18335415789972754571", "5486654 36 18409728491344174728", "5912855 24 18194134120823932872" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58666, 10, -2 }, { 1117, 10, -2 }, { 524, 10, -2 }, { 194, 10, -2 }, { 1481, 10, -2 }, { 522, 10, -2 }, { 5, 10, -2 }, { 196, 10, -2 }, { -188, 10, -2 }, { -514, 10, -2 }, { -107, 10, -2 }, { -126, 10, -2 }, { -2, 10, -1 }, { -172, 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 { 1251062, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3277, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 33, 99, 11, 40, 56, 43, 18, 7, 36, 64, 118, 60, 92, 48, 95, 49, 25, 93, 84, 119, 75, 123, 13, 115, 126, 76, 24, 86, 80, 139, 47, 108, 102, 69, 83, 23, 91, 113, 112, 114, 96, 133, 27, 136, 124, 88, 137, 72, 67, 57, 54, 42, 132, 134, 14, 65, 87, 59, 140, 71, 35, 103, 30, 68, 45, 9, 97, 116, 121, 100, 53, 79, 74, 106, 29, 101, 63, 66, 20, 3, 85, 117, 51, 89, 138, 41, 131, 110, 127, 129, 73, 61, 107, 82, 39, 78, 15, 94, 90, 81, 98, 62, 5, 104, 34, 120, 10, 135, 111, 37, 105, 32, 38, 46, 50, 77, 21, 31, 12, 58, 122, 17, 55, 125, 19, 26, 22, 28, 44, 6, 52, 130, 4, 16, 128, 70, 8, 2, 109 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.18", "10 -0.57", "11 -0.57", "12 -0.57", "13 0.91", "14 -0.14", "15 0.14", "16 0.13", "17 -0.15", "18 0.09", "19 0.08", "2 -0.34", "20 0.28", "21 -0.15", "22 0.08", "23 0.63", "24 -0.14", "25 0.18", "26 -0.15", "27 -0.15", "28 -0.15", "29 1.16", "3 -0.34", "30 0.72", "31 0.51", "32 0.06", "35 0.15", "38 0.15", "39 0.15", "4 -0.34", "40 0.15", "41 0.15", "42 0.5", "5 -0.17", "6 -0.43", "7 -0.65", "8 -0.52", "9 -0.52" } }, { 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 { 1, 10, 1 } }, { 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 { "11", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 5 acceptor", "1 7 acceptor", "1 8 acceptor", "1 8 anion", "1 9 acceptor", "3 7 10 23 anion", "6 14 16 17 18 19 21 rings", "6 22 24 25 26 27 28 rings" } } }, count { heavy-atom 32, 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 2 } } }