PC-Compounds ::= { { id { id cid 52464389 }, 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 }, element { cl, o, o, o, n, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24 }, aid2 { 25, 15, 18, 15, 19, 20, 7, 8, 10, 8, 9, 9, 12, 11, 13, 15, 26, 27, 14, 28, 29, 16, 30, 17, 31, 32, 33, 34, 17, 35, 36, 19, 37, 38, 39, 40, 21, 22, 23, 41, 24, 42, 25, 43, 25, 44 }, order { single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 52903, 10, -4 }, { -20186, 10, -4 }, { -21974, 10, -4 }, { 5765, 10, -4 }, { -21301, 10, -4 }, { -12812, 10, -4 }, { -10656, 10, -4 }, { -2218, 10, -3 }, { -5525, 10, -4 }, { -30014, 10, -4 }, { -32624, 10, -4 }, { -5242, 10, -4 }, { 5672, 10, -4 }, { -29837, 10, -4 }, { -23679, 10, -4 }, { 5899, 10, -4 }, { 11275, 10, -4 }, { -14013, 10, -4 }, { 1008, 10, -4 }, { 16742, 10, -4 }, { 26247, 10, -4 }, { 18417, 10, -4 }, { 37423, 10, -4 }, { 29593, 10, -4 }, { 39096, 10, -4 }, { -32431, 10, -4 }, { -39463, 10, -4 }, { -3346, 10, -3 }, { -42325, 10, -4 }, { -9381, 10, -4 }, { 9933, 10, -4 }, { -20284, 10, -4 }, { -3775, 10, -3 }, { -29463, 10, -4 }, { 10462, 10, -4 }, { 1995, 10, -3 }, { -16496, 10, -4 }, { -1804, 10, -3 }, { 304, 10, -3 }, { 5852, 10, -4 }, { 25478, 10, -4 }, { 11035, 10, -4 }, { 44784, 10, -4 }, { 30759, 10, -4 } }, y { { 9727, 10, -4 }, { -20364, 10, -4 }, { -19748, 10, -4 }, { -24751, 10, -4 }, { 7752, 10, -4 }, { 19511, 10, -4 }, { 14579, 10, -4 }, { 11025, 10, -4 }, { 21846, 10, -4 }, { -1283, 10, -4 }, { 5411, 10, -4 }, { 15009, 10, -4 }, { 30084, 10, -4 }, { 7902, 10, -4 }, { -14739, 10, -4 }, { 23259, 10, -4 }, { 30671, 10, -4 }, { -3325, 10, -3 }, { -31479, 10, -4 }, { -1671, 10, -3 }, { -19748, 10, -4 }, { -549, 10, -3 }, { -11565, 10, -4 }, { 2695, 10, -4 }, { -343, 10, -4 }, { 3416, 10, -4 }, { -2632, 10, -4 }, { -5418, 10, -4 }, { 9836, 10, -4 }, { 9262, 10, -4 }, { 35868, 10, -4 }, { 3467, 10, -4 }, { 345, 10, -3 }, { 18622, 10, -4 }, { 239, 10, -2 }, { 36981, 10, -4 }, { -38465, 10, -4 }, { -39181, 10, -4 }, { -25706, 10, -4 }, { -41279, 10, -4 }, { -28546, 10, -4 }, { -3068, 10, -4 }, { -14088, 10, -4 }, { 11412, 10, -4 } }, z { { -1786, 10, -4 }, { 1001, 10, -4 }, { 23989, 10, -4 }, { -8653, 10, -4 }, { 3161, 10, -4 }, { -13681, 10, -4 }, { 8462, 10, -4 }, { -10084, 10, -4 }, { -2246, 10, -4 }, { 10333, 10, -4 }, { -18899, 10, -4 }, { 21315, 10, -4 }, { -192, 10, -4 }, { -33755, 10, -4 }, { 12957, 10, -4 }, { 23179, 10, -4 }, { 1263, 10, -3 }, { 1823, 10, -4 }, { 2942, 10, -4 }, { -705, 10, -3 }, { 2698, 10, -4 }, { -15165, 10, -4 }, { 4333, 10, -4 }, { -13531, 10, -4 }, { -3782, 10, -4 }, { 19934, 10, -4 }, { 5007, 10, -4 }, { -17474, 10, -4 }, { -16355, 10, -4 }, { 29522, 10, -4 }, { -8326, 10, -4 }, { -36768, 10, -4 }, { -3987, 10, -3 }, { -35969, 10, -4 }, { 33026, 10, -4 }, { 14383, 10, -4 }, { -7483, 10, -4 }, { 10109, 10, -4 }, { 1205, 10, -3 }, { 3641, 10, -4 }, { 9017, 10, -4 }, { -22761, 10, -4 }, { 11923, 10, -4 }, { -19919, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "03208B0500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 510429, 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 { 35629, 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 { "10675989 125 17688864242453754116", "11112241 14 16484706935101366152", "11112662 9 15906054512056617241", "11370993 70 17896869967953734974", "12156800 1 17537953243324939779", "12467345 10 16443615814126456002", "12539773 59 16907774433101946673", "12596599 1 16200424763249127284", "12788726 201 17843971334087118824", "128993 33 17266966237786010664", "13140716 1 17764327414717730290", "14787075 74 17987782108224572828", "17492 54 18199164283193451644", "192875 21 17686038510280503202", "20715895 44 17681829610108480693", "20775438 99 17336418341275042367", "20905425 154 17263586781218377350", "23419403 2 17984127429983111495", "238 59 17914025828218029989", "35225 105 17052772589223622032", "392239 28 18130515244717859824", "469060 322 17461188657473052554", "70251023 43 17483680001222643655" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48879, 10, -2 }, { 639, 10, -2 }, { 402, 10, -2 }, { 238, 10, -2 }, { 637, 10, -2 }, { 9, 10, -1 }, { 67, 10, -2 }, { 35, 10, -2 }, { 219, 10, -2 }, { -2, 10, -1 }, { -15, 10, -1 }, { -238, 10, -2 }, { -82, 10, -2 }, { 129, 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 { 1037965, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2749, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 24, 9, 4, 65, 32, 21, 64, 47, 51, 39, 5, 55, 63, 11, 6, 60, 10, 13, 36, 46, 22, 7, 33, 68, 35, 41, 70, 2, 61, 54, 31, 49, 58, 28, 29, 26, 12, 17, 19, 45, 23, 44, 62, 52, 37, 53, 38, 3, 34, 40, 56, 15, 66, 14, 16, 25, 30, 42, 48, 8, 18, 69, 20, 43, 50, 59, 27, 57, 67 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.18", "10 0.32", "11 0.18", "12 -0.15", "13 -0.15", "15 0.66", "16 -0.15", "17 -0.15", "18 0.28", "19 0.28", "2 -0.43", "20 0.08", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.18", "3 -0.57", "30 0.15", "31 0.15", "35 0.15", "36 0.15", "4 -0.36", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 0.05", "6 -0.57", "7 -0.15", "8 0.01", "9 0.23" } }, { 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 { 8, 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 { "7", "1 14 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 5 6 8 cation", "5 5 6 7 8 9 rings", "6 20 21 22 23 24 25 rings", "6 7 9 12 13 16 17 rings" } } }, count { heavy-atom 25, 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 } } }