PC-Compounds ::= { { id { id cid 17110396 }, 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 }, element { cl, cl, s, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 11, 11, 12, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 18, 18, 19, 20, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 15, 17, 10, 11, 18, 20, 21, 9, 21, 32, 10, 12, 9, 10, 13, 15, 12, 24, 25, 17, 31, 16, 22, 23, 19, 30, 33, 34, 19, 26, 27, 35, 21, 36, 37, 26, 38, 27, 39, 28, 40, 29, 41, 42, 43, 29, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, double, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -32071, 10, -4 }, { -72324, 10, -4 }, { -23296, 10, -4 }, { 18922, 10, -4 }, { -5611, 10, -4 }, { -14371, 10, -4 }, { -15191, 10, -4 }, { -32672, 10, -4 }, { -28116, 10, -4 }, { -2352, 10, -3 }, { -10962, 10, -4 }, { -7917, 10, -4 }, { -46343, 10, -4 }, { 57533, 10, -4 }, { -37231, 10, -4 }, { 7136, 10, -3 }, { -55457, 10, -4 }, { 31666, 10, -4 }, { -50903, 10, -4 }, { 9325, 10, -4 }, { -4329, 10, -4 }, { 52634, 10, -4 }, { 495, 10, -2 }, { -4449, 10, -4 }, { 2001, 10, -4 }, { 39701, 10, -4 }, { 36566, 10, -4 }, { 5325, 10, -4 }, { 8524, 10, -4 }, { 81706, 10, -4 }, { -50039, 10, -4 }, { -12086, 10, -4 }, { 71776, 10, -4 }, { 74043, 10, -4 }, { -58031, 10, -4 }, { 9229, 10, -4 }, { 11092, 10, -4 }, { 58799, 10, -4 }, { 53231, 10, -4 }, { -6894, 10, -4 }, { 4582, 10, -4 }, { 35934, 10, -4 }, { 30718, 10, -4 }, { 10488, 10, -4 }, { 16156, 10, -4 }, { 81858, 10, -4 }, { 91701, 10, -4 }, { 79561, 10, -4 } }, y { { -41137, 10, -4 }, { -5873, 10, -4 }, { 20171, 10, -4 }, { -14625, 10, -4 }, { -806, 10, -3 }, { -16718, 10, -4 }, { 13254, 10, -4 }, { -104, 10, -3 }, { -14161, 10, -4 }, { 10122, 10, -4 }, { 29764, 10, -4 }, { 24502, 10, -4 }, { 1525, 10, -4 }, { -644, 10, -3 }, { -24716, 10, -4 }, { -351, 10, -3 }, { -903, 10, -3 }, { -11925, 10, -4 }, { -2215, 10, -3 }, { -18026, 10, -4 }, { -1361, 10, -3 }, { -202, 10, -4 }, { -15422, 10, -4 }, { 4113, 10, -3 }, { 30857, 10, -4 }, { -2945, 10, -4 }, { -18164, 10, -4 }, { 47228, 10, -4 }, { 42176, 10, -4 }, { -12974, 10, -4 }, { 11725, 10, -4 }, { -24491, 10, -4 }, { -417, 10, -3 }, { 6846, 10, -4 }, { -30368, 10, -4 }, { -28882, 10, -4 }, { -12884, 10, -4 }, { 6803, 10, -4 }, { -20402, 10, -4 }, { 4513, 10, -3 }, { 2699, 10, -3 }, { 1943, 10, -4 }, { -25406, 10, -4 }, { 56035, 10, -4 }, { 4705, 10, -3 }, { -12226, 10, -4 }, { -10512, 10, -4 }, { -23386, 10, -4 } }, z { { 464, 10, -3 }, { -613, 10, -4 }, { -12619, 10, -4 }, { -1033, 10, -3 }, { -16214, 10, -4 }, { 3858, 10, -4 }, { 10869, 10, -4 }, { 1517, 10, -4 }, { 2805, 10, -4 }, { 122, 10, -3 }, { -5331, 10, -4 }, { 726, 10, -3 }, { 464, 10, -4 }, { 295, 10, -3 }, { 3043, 10, -4 }, { 7704, 10, -4 }, { 702, 10, -4 }, { -5944, 10, -4 }, { 1993, 10, -4 }, { -539, 10, -4 }, { -5343, 10, -4 }, { -8523, 10, -4 }, { 9976, 10, -4 }, { -1039, 10, -3 }, { 15041, 10, -4 }, { -12971, 10, -4 }, { 553, 10, -3 }, { -2487, 10, -4 }, { 10067, 10, -4 }, { 1666, 10, -4 }, { -424, 10, -4 }, { 10032, 10, -4 }, { 18648, 10, -4 }, { 5264, 10, -4 }, { 2178, 10, -4 }, { 933, 10, -4 }, { 8999, 10, -4 }, { -14095, 10, -4 }, { 18888, 10, -4 }, { -20182, 10, -4 }, { 24859, 10, -4 }, { -21914, 10, -4 }, { 11124, 10, -4 }, { -6216, 10, -4 }, { 16071, 10, -4 }, { -926, 10, -3 }, { 5386, 10, -4 }, { 4301, 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 "0105157C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 945424, 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 { 45754, 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 { "100830 39 18338233749098068418", "10290309 65 18192993725518777383", "10670039 82 18268446659319023062", "11456790 92 18262252075290671361", "11963148 33 17044293637094024783", "12156800 1 16372938146047635461", "12166972 35 17967254221822735860", "12596602 18 18040710321879558186", "12788726 201 18261963950934693066", "13402501 40 18273209803324361312", "13560911 43 17967812756792856564", "140371 6 18201175303547441443", "14068700 675 18261116270725585420", "14394314 77 18336549305383464753", "14790565 3 17476365998441110433", "15419008 47 18060699477684882120", "15439362 3 18120935268450866161", "15927050 60 17549266281829789390", "15961568 22 18413113844796761662", "167882 2 18123191474821511957", "17980427 23 17774738493485264337", "18336668 15 18186242826823165885", "19611394 137 18189909779849278058", "20642791 13 17987809493146548265", "20721686 146 15266513807843709385", "20721686 56 18268985548391015136", "20771845 171 17610057137922371157", "21344244 246 17909813664292745127", "22311459 1 18411140247664952603", "22956985 138 17758681435293827290", "23366157 5 17973727171234461255", "23523788 1 16233954627799052769", "23559900 14 18266455602337559825", "24771750 20 18047484597496002349", "25019877 29 16702305671704953454", "3178227 256 18263945310513426803", "4197921 191 18334018260256283558", "4280585 95 18409725192418947003", "469060 322 18340219504919023392", "7399639 24 17917436350353122934", "9981440 41 17471005883149139241" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60327, 10, -2 }, { 1573, 10, -2 }, { 538, 10, -2 }, { 117, 10, -2 }, { 192, 10, -1 }, { 648, 10, -2 }, { -1, 10, -1 }, { -1377, 10, -2 }, { 145, 10, -2 }, { -248, 10, -2 }, { 64, 10, -2 }, { 53, 10, -2 }, { 53, 10, -2 }, { 47, 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 { 1289372, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3365, 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, 64, 5, 68, 92, 86, 33, 39, 22, 75, 12, 61, 70, 16, 89, 11, 25, 24, 57, 78, 18, 74, 41, 99, 77, 94, 105, 65, 90, 30, 104, 8, 29, 9, 35, 10, 45, 2, 96, 107, 100, 32, 106, 82, 71, 42, 60, 91, 43, 3, 50, 109, 19, 79, 44, 26, 83, 37, 85, 15, 28, 102, 88, 13, 27, 14, 72, 6, 108, 31, 69, 21, 36, 67, 49, 103, 73, 34, 95, 84, 101, 46, 23, 81, 52, 76, 59, 98, 54, 40, 7, 58, 56, 97, 17, 4, 47, 38, 62, 80, 93, 87, 66, 55, 63, 51, 20, 48, 53 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.18", "10 0.33", "11 0.04", "12 0.23", "13 -0.15", "14 -0.14", "15 0.18", "16 0.14", "17 0.18", "18 0.08", "19 -0.15", "2 -0.18", "20 0.34", "21 0.57", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.08", "31 0.15", "32 0.37", "35 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.57", "6 -0.55", "7 -0.57", "8 0.05", "9 0.12" } }, { 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 { 7, 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 30 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "5 3 7 10 11 12 rings", "6 11 12 24 25 28 29 rings", "6 14 18 22 23 26 27 rings", "6 8 9 13 15 17 19 rings" } } }, count { heavy-atom 30, 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 4 } } }