PC-Compounds ::= { { id { id cid 69313871 }, 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, 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, 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, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 11, 27, 16, 28, 6, 7, 31, 7, 12, 10, 12, 8, 29, 30, 9, 11, 13, 10, 14, 15, 18, 17, 16, 32, 19, 33, 21, 34, 20, 22, 23, 20, 35, 21, 37, 36, 38, 24, 39, 25, 40, 26, 41, 26, 42, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, 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, 46, 47, 48, 49 }, conformers { { x { { -42384, 10, -4 }, { -21917, 10, -4 }, { -10836, 10, -4 }, { 8206, 10, -4 }, { 27396, 10, -4 }, { -17582, 10, -4 }, { 2248, 10, -4 }, { -25172, 10, -4 }, { 818, 10, -3 }, { 21155, 10, -4 }, { -37224, 10, -4 }, { 20584, 10, -4 }, { -20029, 10, -4 }, { 1751, 10, -4 }, { 27418, 10, -4 }, { -26937, 10, -4 }, { 27331, 10, -4 }, { -44133, 10, -4 }, { 8245, 10, -4 }, { -3899, 10, -3 }, { 21093, 10, -4 }, { 3662, 10, -3 }, { 24582, 10, -4 }, { 43161, 10, -4 }, { 3112, 10, -3 }, { 4041, 10, -3 }, { -54749, 10, -4 }, { -955, 10, -3 }, { -24691, 10, -4 }, { -10795, 10, -4 }, { -16799, 10, -4 }, { -10658, 10, -4 }, { -8214, 10, -4 }, { 37476, 10, -4 }, { -53535, 10, -4 }, { -44406, 10, -4 }, { 3329, 10, -4 }, { 26236, 10, -4 }, { 38911, 10, -4 }, { 17457, 10, -4 }, { 50377, 10, -4 }, { 28991, 10, -4 }, { 45499, 10, -4 }, { -57362, 10, -4 }, { -62862, 10, -4 }, { -5379, 10, -3 }, { -7046, 10, -4 }, { -10456, 10, -4 }, { -1397, 10, -4 } }, y { { 12232, 10, -4 }, { -35241, 10, -4 }, { 14263, 10, -4 }, { 1348, 10, -4 }, { 11304, 10, -4 }, { 3037, 10, -4 }, { 13412, 10, -4 }, { -4447, 10, -4 }, { 24811, 10, -4 }, { 2321, 10, -3 }, { 509, 10, -4 }, { 1022, 10, -4 }, { -16461, 10, -4 }, { 37307, 10, -4 }, { 34396, 10, -4 }, { -23521, 10, -4 }, { -11693, 10, -4 }, { -6551, 10, -4 }, { 48317, 10, -4 }, { -18566, 10, -4 }, { 46857, 10, -4 }, { -14869, 10, -4 }, { -20833, 10, -4 }, { -27188, 10, -4 }, { -33151, 10, -4 }, { -36329, 10, -4 }, { 16553, 10, -4 }, { -39728, 10, -4 }, { 6589, 10, -4 }, { -3575, 10, -4 }, { 21617, 10, -4 }, { -19912, 10, -4 }, { 38935, 10, -4 }, { 33518, 10, -4 }, { -3325, 10, -4 }, { -2403, 10, -3 }, { 57994, 10, -4 }, { 55402, 10, -4 }, { -8008, 10, -4 }, { -18625, 10, -4 }, { -29675, 10, -4 }, { -40265, 10, -4 }, { -45921, 10, -4 }, { 26019, 10, -4 }, { 9527, 10, -4 }, { 18635, 10, -4 }, { -49177, 10, -4 }, { -41861, 10, -4 }, { -32741, 10, -4 } }, z { { 6629, 10, -4 }, { -12524, 10, -4 }, { 11906, 10, -4 }, { 6983, 10, -4 }, { -3661, 10, -4 }, { 17564, 10, -4 }, { 6532, 10, -4 }, { 6958, 10, -4 }, { 1179, 10, -4 }, { -3953, 10, -4 }, { 1982, 10, -4 }, { 179, 10, -3 }, { 2086, 10, -4 }, { 821, 10, -4 }, { -9394, 10, -4 }, { -7762, 10, -4 }, { 2062, 10, -4 }, { -7867, 10, -4 }, { -4674, 10, -4 }, { -12739, 10, -4 }, { -9787, 10, -4 }, { -7846, 10, -4 }, { 12232, 10, -4 }, { -7586, 10, -4 }, { 12495, 10, -4 }, { 2585, 10, -4 }, { 984, 10, -4 }, { -6995, 10, -4 }, { 25132, 10, -4 }, { 23103, 10, -4 }, { 8296, 10, -4 }, { 6319, 10, -4 }, { 4801, 10, -4 }, { -13461, 10, -4 }, { -12203, 10, -4 }, { -20413, 10, -4 }, { -4946, 10, -4 }, { -14089, 10, -4 }, { -15965, 10, -4 }, { 20145, 10, -4 }, { -15313, 10, -4 }, { 2042, 10, -3 }, { 2788, 10, -4 }, { 583, 10, -3 }, { 3168, 10, -4 }, { -9727, 10, -4 }, { -11929, 10, -4 }, { 371, 10, -3 }, { -9167, 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 "0421A54F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1127028, 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 { 45844, 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 { "10483366 6 17760914157379768397", "10764073 3 17975172861996582107", "10940486 97 18201432623422806446", "11069576 57 17984965236094828094", "11621639 179 18041836191485000557", "121448 382 17405153314062595545", "12553582 1 18263934245723013330", "12788726 201 17828768343980928018", "13004483 165 18191860120418798794", "138480 1 18409168813971242608", "14117953 113 17982170020165647703", "16087824 20 17904203629308451325", "17492 89 18340485685734158783", "17818456 19 17987523619728188393", "19319366 153 17692523833482752135", "20764821 26 17619645587263482271", "22113638 7 18341045212276554063", "22393880 68 17981615071451975277", "23559900 14 18127682932011529233", "238 59 17903075869368591658", "340366 18 18412258403233167693", "397830 11 17769063789785674690", "4280585 95 18342186557449841366", "463206 1 18335427884964260478", "9981440 41 17687739854058012233" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54955, 10, -2 }, { 873, 10, -2 }, { 687, 10, -2 }, { 124, 10, -2 }, { 627, 10, -2 }, { 463, 10, -2 }, { -14, 10, -2 }, { -525, 10, -2 }, { 112, 10, -2 }, { -581, 10, -2 }, { 207, 10, -2 }, { 19, 10, -2 }, { -4, 10, -1 }, { -226, 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 { 1213219, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2927, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 50, 1, 61, 67, 49, 29, 69, 64, 58, 66, 38, 9, 54, 43, 65, 4, 45, 48, 14, 63, 34, 44, 59, 40, 26, 18, 33, 23, 46, 57, 17, 5, 22, 51, 68, 42, 62, 8, 47, 7, 52, 28, 16, 11, 3, 30, 10, 60, 25, 53, 56, 13, 24, 21, 31, 37, 6, 27, 55, 32, 12, 36, 15, 35, 20, 19, 41, 39 } } } } }, 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 0.31", "11 0.08", "12 0.62", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.08", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.28", "28 0.28", "3 -0.87", "31 0.4", "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 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.62", "6 0.51", "7 0.41", "8 -0.14" } }, { 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 { 6, 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 2 acceptor", "1 3 donor", "3 3 4 7 cation", "3 4 5 12 cation", "6 17 22 23 24 25 26 rings", "6 4 5 7 9 10 12 rings", "6 8 11 13 16 18 20 rings", "6 9 10 14 15 19 21 rings" } } }, count { heavy-atom 28, 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 3 } } }