PC-Compounds ::= { { id { id cid 9330 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24 }, aid2 { 7, 12, 5, 43, 12, 6, 10, 11, 8, 9, 12, 7, 25, 26, 27, 28, 13, 15, 14, 16, 17, 29, 30, 18, 31, 32, 19, 33, 20, 34, 21, 35, 22, 36, 37, 38, 39, 40, 41, 42, 23, 44, 24, 45, 23, 46, 24, 47, 48, 49 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, 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, 46, 47, 48, 49 }, conformers { { x { { -10361, 10, -4 }, { 11294, 10, -4 }, { 1598, 10, -4 }, { -46871, 10, -4 }, { 13494, 10, -4 }, { -34146, 10, -4 }, { -2248, 10, -3 }, { 1319, 10, -3 }, { 26837, 10, -4 }, { -47472, 10, -4 }, { -58068, 10, -4 }, { 1216, 10, -4 }, { 17629, 10, -4 }, { 305, 10, -2 }, { 8487, 10, -4 }, { 3465, 10, -3 }, { -60373, 10, -4 }, { -57602, 10, -4 }, { 17351, 10, -4 }, { 42658, 10, -4 }, { 8208, 10, -4 }, { 46808, 10, -4 }, { 12641, 10, -4 }, { 50812, 10, -4 }, { -33223, 10, -4 }, { -33004, 10, -4 }, { -21854, 10, -4 }, { -23206, 10, -4 }, { -39617, 10, -4 }, { -46388, 10, -4 }, { -67596, 10, -4 }, { -58317, 10, -4 }, { 21472, 10, -4 }, { 24271, 10, -4 }, { 495, 10, -3 }, { 31883, 10, -4 }, { -69022, 10, -4 }, { -62382, 10, -4 }, { -59597, 10, -4 }, { -49989, 10, -4 }, { -55905, 10, -4 }, { -67212, 10, -4 }, { 3868, 10, -4 }, { 20835, 10, -4 }, { 45752, 10, -4 }, { 4533, 10, -4 }, { 53162, 10, -4 }, { 12429, 10, -4 }, { 60272, 10, -4 } }, y { { 2866, 10, -4 }, { 2094, 10, -4 }, { 20292, 10, -4 }, { 647, 10, -3 }, { 1616, 10, -4 }, { 344, 10, -4 }, { 9104, 10, -4 }, { -12923, 10, -4 }, { 8237, 10, -4 }, { 8432, 10, -4 }, { -1787, 10, -4 }, { 9568, 10, -4 }, { -22749, 10, -4 }, { 9031, 10, -4 }, { -15613, 10, -4 }, { 13143, 10, -4 }, { 15347, 10, -4 }, { -3932, 10, -4 }, { -36002, 10, -4 }, { 15067, 10, -4 }, { -28866, 10, -4 }, { 1918, 10, -3 }, { -3906, 10, -3 }, { 20141, 10, -4 }, { -772, 10, -4 }, { -972, 10, -3 }, { 10159, 10, -4 }, { 19024, 10, -4 }, { 15214, 10, -4 }, { -1, 10, -1 }, { 3231, 10, -4 }, { -11502, 10, -4 }, { -20578, 10, -4 }, { 5403, 10, -4 }, { -7875, 10, -4 }, { 12565, 10, -4 }, { 8657, 10, -4 }, { 24171, 10, -4 }, { 18751, 10, -4 }, { -11213, 10, -4 }, { 5441, 10, -4 }, { -795, 10, -3 }, { -3792, 10, -4 }, { -43938, 10, -4 }, { 15868, 10, -4 }, { -31251, 10, -4 }, { 23132, 10, -4 }, { -49379, 10, -4 }, { 24852, 10, -4 } }, z { { 431, 10, -3 }, { 1992, 10, -3 }, { -4752, 10, -4 }, { 746, 10, -4 }, { 5675, 10, -4 }, { 4552, 10, -4 }, { 271, 10, -4 }, { 909, 10, -4 }, { 2153, 10, -4 }, { -13733, 10, -4 }, { 5256, 10, -4 }, { 1164, 10, -4 }, { 9456, 10, -4 }, { -11084, 10, -4 }, { -11739, 10, -4 }, { 12359, 10, -4 }, { -17804, 10, -4 }, { 20289, 10, -4 }, { 5113, 10, -4 }, { -14296, 10, -4 }, { -1608, 10, -3 }, { 9147, 10, -4 }, { -7653, 10, -4 }, { -4181, 10, -4 }, { 1541, 10, -3 }, { 301, 10, -4 }, { -10589, 10, -4 }, { 4891, 10, -4 }, { -17164, 10, -4 }, { -19233, 10, -4 }, { 328, 10, -3 }, { 161, 10, -4 }, { 19371, 10, -4 }, { -19171, 10, -4 }, { -18475, 10, -4 }, { 22829, 10, -4 }, { -17374, 10, -4 }, { -11631, 10, -4 }, { -28193, 10, -4 }, { 23256, 10, -4 }, { 257, 10, -2 }, { 23702, 10, -4 }, { 22134, 10, -4 }, { 1166, 10, -3 }, { -24676, 10, -4 }, { -26019, 10, -4 }, { 17019, 10, -4 }, { -11037, 10, -4 }, { -6682, 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 "0000247200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 628852, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "10366900 7 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"21054139 6 18129365163707147927", "21065201 7 14045732708923183597", "21344244 181 17702688634262015782", "21421861 104 17844262734948748651", "21521721 280 18200042866173023056", "22224240 67 18270118040682461889", "22393880 68 17773862255379001807", "22956985 138 18043808680943151010", "23557571 272 17313114016593679285", "23559900 14 17896603877898278135", "25222932 49 17531810281004443675", "3060560 45 18412542132946811692", "3178227 256 18411425041886102896", "32027 91 17752477660578866155", "404807 78 18121488323031954055", "4340502 62 18272092720821755696", "5104073 3 18261960627136551649", "57359948 33 17895472536847822277", "59755656 215 18188486878979728070", "59755656 520 18270676580184271348", "6025842 7 18340477872982282679", "633830 44 17417528120028268481", "6669772 16 18272093807971169902", "81228 2 17836358629604108922", "81539 233 18408322181243447182", "8509985 295 9079114449191027137", "9971528 1 11891328772585740440" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 47132, 10, -2 }, { 123, 10, -1 }, { 354, 10, -2 }, { 168, 10, -2 }, { 1998, 10, -2 }, { 472, 10, -2 }, { 2, 10, -2 }, { -902, 10, -2 }, { -19, 10, -2 }, { -41, 10, -1 }, { -91, 10, -2 }, { 99, 10, -2 }, { 0, 10, 0 }, { 118, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 987516, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2657, 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, 23, 34, 22, 43, 57, 68, 55, 21, 24, 20, 39, 32, 75, 36, 27, 10, 18, 64, 73, 42, 12, 37, 6, 52, 28, 61, 44, 19, 60, 17, 67, 50, 59, 31, 8, 9, 29, 74, 41, 47, 53, 63, 16, 13, 56, 2, 30, 15, 46, 70, 4, 71, 49, 3, 33, 11, 76, 48, 25, 40, 62, 65, 38, 54, 14, 45, 26, 35, 58, 72, 7, 5, 69, 66, 51 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.43", "10 0.27", "11 0.27", "12 0.66", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "19 -0.15", "2 -0.68", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.81", "43 0.4", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.63", "6 0.27", "7 0.28", "8 -0.14", "9 -0.14" } }, { 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 { 9, 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 { "6", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 cation", "6 8 13 15 19 21 23 rings", "6 9 14 16 20 22 24 rings" } } }, count { heavy-atom 24, 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 1 } } }