PC-Compounds ::= { { id { id cid 14971677 }, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, element { cl, cl, o, o, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 35, 35, 35, 36, 36, 37, 37, 39, 40, 40, 40 }, aid2 { 27, 34, 20, 35, 20, 6, 15, 19, 12, 9, 38, 10, 38, 10, 68, 12, 14, 15, 13, 16, 41, 42, 17, 43, 44, 20, 18, 45, 46, 21, 22, 23, 47, 48, 27, 28, 25, 49, 26, 50, 51, 52, 53, 25, 26, 29, 54, 55, 31, 32, 56, 30, 33, 36, 38, 34, 57, 34, 58, 37, 59, 40, 60, 61, 39, 62, 39, 63, 64, 65, 66, 67 }, order { single, single, single, single, double, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 38004, 10, -4 }, { 66857, 10, -4 }, { 1256, 10, -3 }, { 16899, 10, -4 }, { 29116, 10, -4 }, { 286, 10, -2 }, { -28317, 10, -4 }, { -26388, 10, -4 }, { -17522, 10, -4 }, { -15977, 10, -4 }, { 12831, 10, -4 }, { 19015, 10, -4 }, { 16862, 10, -4 }, { 1747, 10, -4 }, { 19461, 10, -4 }, { 16826, 10, -4 }, { -10802, 10, -4 }, { 55, 10, -2 }, { 37985, 10, -4 }, { 1636, 10, -3 }, { -18856, 10, -4 }, { -14299, 10, -4 }, { 5179, 10, -4 }, { -33906, 10, -4 }, { -30408, 10, -4 }, { -25851, 10, -4 }, { 42799, 10, -4 }, { 421, 10, -2 }, { -45893, 10, -4 }, { -45698, 10, -4 }, { 51729, 10, -4 }, { 51029, 10, -4 }, { -57851, 10, -4 }, { 55844, 10, -4 }, { 9207, 10, -4 }, { -57465, 10, -4 }, { -69617, 10, -4 }, { -3356, 10, -3 }, { -69425, 10, -4 }, { 5326, 10, -4 }, { 743, 10, -3 }, { 24882, 10, -4 }, { 303, 10, -4 }, { 3715, 10, -4 }, { 15593, 10, -4 }, { 26463, 10, -4 }, { 6532, 10, -4 }, { -4122, 10, -4 }, { -16266, 10, -4 }, { -8524, 10, -4 }, { 3701, 10, -4 }, { -3036, 10, -4 }, { 14525, 10, -4 }, { -36578, 10, -4 }, { -28488, 10, -4 }, { 39292, 10, -4 }, { 55497, 10, -4 }, { 5427, 10, -3 }, { -58206, 10, -4 }, { 83, 10, -3 }, { 17876, 10, -4 }, { -57545, 10, -4 }, { -7893, 10, -3 }, { -78589, 10, -4 }, { -3225, 10, -4 }, { 13551, 10, -4 }, { 272, 10, -3 }, { -10899, 10, -4 } }, y { { -9258, 10, -4 }, { 34904, 10, -4 }, { 16237, 10, -4 }, { 6963, 10, -4 }, { -6398, 10, -4 }, { -19067, 10, -4 }, { 23734, 10, -4 }, { 1302, 10, -4 }, { 19901, 10, -4 }, { 6695, 10, -4 }, { -18366, 10, -4 }, { -26652, 10, -4 }, { -41053, 10, -4 }, { -2155, 10, -3 }, { -6029, 10, -4 }, { -43324, 10, -4 }, { -15204, 10, -4 }, { -35592, 10, -4 }, { 3167, 10, -4 }, { 5823, 10, -4 }, { -22373, 10, -4 }, { -2201, 10, -4 }, { -38129, 10, -4 }, { -3538, 10, -4 }, { -1654, 10, -3 }, { 3631, 10, -4 }, { 2957, 10, -4 }, { 13191, 10, -4 }, { 2506, 10, -4 }, { 9825, 10, -4 }, { 12769, 10, -4 }, { 23004, 10, -4 }, { 871, 10, -4 }, { 22792, 10, -4 }, { 28606, 10, -4 }, { 15507, 10, -4 }, { 6554, 10, -4 }, { 11736, 10, -4 }, { 13872, 10, -4 }, { 38726, 10, -4 }, { -44665, 10, -4 }, { -4701, 10, -3 }, { -32355, 10, -4 }, { -17733, 10, -4 }, { -54051, 10, -4 }, { -40423, 10, -4 }, { -2481, 10, -3 }, { -38605, 10, -4 }, { -3252, 10, -3 }, { 3376, 10, -4 }, { -4876, 10, -3 }, { -32557, 10, -4 }, { -34926, 10, -4 }, { -22275, 10, -4 }, { 13738, 10, -4 }, { 13468, 10, -4 }, { 12626, 10, -4 }, { 30669, 10, -4 }, { -4799, 10, -4 }, { 27028, 10, -4 }, { 32256, 10, -4 }, { 21222, 10, -4 }, { 5279, 10, -4 }, { 18288, 10, -4 }, { 35122, 10, -4 }, { 40261, 10, -4 }, { 48326, 10, -4 }, { 26603, 10, -4 } }, z { { 24188, 10, -4 }, { 13753, 10, -4 }, { -13366, 10, -4 }, { -33887, 10, -4 }, { -4779, 10, -4 }, { -325, 10, -4 }, { 18866, 10, -4 }, { 21293, 10, -4 }, { 25828, 10, -4 }, { 27516, 10, -4 }, { -15424, 10, -4 }, { -6383, 10, -4 }, { -2796, 10, -4 }, { -24605, 10, -4 }, { -14001, 10, -4 }, { 12352, 10, -4 }, { -18945, 10, -4 }, { 19105, 10, -4 }, { -163, 10, -4 }, { -21538, 10, -4 }, { -10097, 10, -4 }, { -2259, 10, -3 }, { 34092, 10, -4 }, { -8537, 10, -4 }, { -4892, 10, -4 }, { -17385, 10, -4 }, { 12928, 10, -4 }, { -8947, 10, -4 }, { -3146, 10, -4 }, { 8726, 10, -4 }, { 17233, 10, -4 }, { -4642, 10, -4 }, { -10139, 10, -4 }, { 8448, 10, -4 }, { -19759, 10, -4 }, { 13608, 10, -4 }, { -5255, 10, -4 }, { 16236, 10, -4 }, { 6617, 10, -4 }, { -919, 10, -3 }, { -7039, 10, -4 }, { -7315, 10, -4 }, { -25746, 10, -4 }, { -34695, 10, -4 }, { 14281, 10, -4 }, { 16711, 10, -4 }, { 17483, 10, -4 }, { 14806, 10, -4 }, { -7206, 10, -4 }, { -29868, 10, -4 }, { 36245, 10, -4 }, { 38704, 10, -4 }, { 38807, 10, -4 }, { 1985, 10, -4 }, { -20414, 10, -4 }, { -19414, 10, -4 }, { 27439, 10, -4 }, { -11636, 10, -4 }, { -19413, 10, -4 }, { -26633, 10, -4 }, { -25376, 10, -4 }, { 22861, 10, -4 }, { -10696, 10, -4 }, { 10421, 10, -4 }, { -3374, 10, -4 }, { -2127, 10, -4 }, { -13731, 10, -4 }, { 29587, 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 "00E4731D00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 116346, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45673, 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 { "10190108 129 18187930513570049590", "12633257 1 17821729480687348415", "12788726 201 17690291825063061439", "13383668 90 8859610306603261928", "13726171 33 17346331379549941977", "14394314 77 17918001572835321905", "14400156 162 17678433326718266266", "14840074 17 18411136965386700996", "15001296 14 18202003187988778359", "15274700 34 16880503612330924691", "16112460 7 18413386562504291864", "17809404 112 18041859349567884131", "19315092 285 18127410046943043832", "20511986 3 18201714034053686949", "208703 8 10809334555458293480", "21792965 158 16127228182982053856", "23559900 14 15865792746301893879", "35225 105 17759565356964817947", "42767 28 16774086184575768680", "4616759 239 17471262512621043552", "7288768 16 18337670927086681658" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 7853, 10, -1 }, { 1371, 10, -2 }, { 481, 10, -2 }, { 32, 10, -1 }, { 789, 10, -2 }, { 338, 10, -2 }, { 7, 10, -1 }, { -1333, 10, -2 }, { 57, 10, -1 }, { -5, 10, 0 }, { 182, 10, -2 }, { -26, 10, -2 }, { 61, 10, -2 }, { -121, 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 { 1700102, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4337, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 38, 40, 47, 8, 49, 29, 50, 18, 36, 21, 17, 24, 37, 34, 81, 14, 75, 28, 27, 35, 20, 61, 65, 82, 77, 10, 57, 31, 51, 39, 48, 76, 11, 9, 72, 26, 25, 13, 56, 78, 59, 19, 68, 73, 30, 1, 2, 46, 62, 64, 42, 66, 4, 33, 63, 22, 45, 52, 43, 71, 23, 15, 41, 53, 5, 54, 80, 44, 16, 7, 67, 79, 55, 70, 32, 74, 6, 60, 69, 58, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.18", "10 -0.42", "11 -0.18", "12 0.11", "13 0.18", "14 0.32", "15 -0.24", "17 -0.14", "19 -0.02", "2 -0.18", "20 0.81", "21 -0.15", "22 -0.15", "25 -0.15", "26 -0.15", "27 0.18", "28 -0.15", "3 -0.43", "30 0.05", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.18", "35 0.28", "36 -0.15", "37 -0.15", "38 0.46", "39 -0.15", "4 -0.57", "49 0.15", "5 0.59", "50 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.71", "62 0.15", "63 0.15", "64 0.15", "68 0.27", "7 -0.71", "8 -0.23", "9 0.57" } }, { 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 { 11, 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 23 hydrophobe", "1 4 acceptor", "1 6 acceptor", "3 7 8 38 cation", "5 5 6 11 12 15 rings", "5 7 8 9 10 38 rings", "6 17 21 22 24 25 26 rings", "6 19 27 28 31 32 34 rings", "6 29 30 33 36 37 39 rings" } } }, count { heavy-atom 40, 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 } } }