PC-Compounds ::= { { id { id cid 23641049 }, 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 }, element { br, o, o, 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, 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, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 33, 34, 34, 34, 35 }, aid2 { 32, 14, 15, 16, 17, 9, 12, 17, 15, 16, 20, 14, 17, 23, 10, 13, 14, 11, 15, 36, 12, 16, 37, 18, 38, 19, 39, 40, 24, 25, 21, 22, 41, 26, 42, 43, 44, 45, 46, 47, 48, 49, 29, 30, 27, 50, 28, 51, 52, 53, 54, 31, 55, 31, 56, 32, 57, 33, 58, 34, 35, 35, 59, 60, 61, 62, 63 }, order { single, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 13, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 15, bottom 11, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 16, bottom 12, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 6, top 11, bottom 18, below 38, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { -69567, 10, -4 }, { -22633, 10, -4 }, { 2485, 10, -4 }, { 42418, 10, -4 }, { -5726, 10, -4 }, { 1237, 10, -4 }, { 24168, 10, -4 }, { -18461, 10, -4 }, { -4393, 10, -4 }, { 7391, 10, -4 }, { 19775, 10, -4 }, { 15423, 10, -4 }, { -9857, 10, -4 }, { -16233, 10, -4 }, { 10561, 10, -4 }, { 30453, 10, -4 }, { -7653, 10, -4 }, { 2361, 10, -3 }, { -19319, 10, -4 }, { 31327, 10, -4 }, { -12571, 10, -4 }, { -24686, 10, -4 }, { -29733, 10, -4 }, { 3455, 10, -3 }, { 2022, 10, -3 }, { 36493, 10, -4 }, { 42098, 10, -4 }, { 27768, 10, -4 }, { -4198, 10, -3 }, { -2848, 10, -3 }, { 38706, 10, -4 }, { -52974, 10, -4 }, { -39475, 10, -4 }, { 46781, 10, -4 }, { -51722, 10, -4 }, { 7565, 10, -4 }, { 22762, 10, -4 }, { 15622, 10, -4 }, { -1611, 10, -4 }, { -15381, 10, -4 }, { -2815, 10, -3 }, { 24574, 10, -4 }, { 39725, 10, -4 }, { -33, 10, -2 }, { -10842, 10, -4 }, { -19187, 10, -4 }, { -16591, 10, -4 }, { -31826, 10, -4 }, { -29877, 10, -4 }, { 37304, 10, -4 }, { 11993, 10, -4 }, { 4336, 10, -3 }, { 2827, 10, -3 }, { 4184, 10, -3 }, { 50614, 10, -4 }, { 25088, 10, -4 }, { -43242, 10, -4 }, { -19059, 10, -4 }, { -38483, 10, -4 }, { 54919, 10, -4 }, { 40602, 10, -4 }, { 51086, 10, -4 }, { -60185, 10, -4 } }, y { { -5796, 10, -4 }, { 15503, 10, -4 }, { 17713, 10, -4 }, { 13782, 10, -4 }, { -20562, 10, -4 }, { 1184, 10, -4 }, { 15391, 10, -4 }, { -4844, 10, -4 }, { 13752, 10, -4 }, { 20826, 10, -4 }, { 15557, 10, -4 }, { 1912, 10, -4 }, { 2153, 10, -3 }, { 8443, 10, -4 }, { 17633, 10, -4 }, { 14959, 10, -4 }, { -9495, 10, -4 }, { -10124, 10, -4 }, { 32923, 10, -4 }, { 13458, 10, -4 }, { 43309, 10, -4 }, { 39704, 10, -4 }, { -12678, 10, -4 }, { -14091, 10, -4 }, { -17252, 10, -4 }, { 26582, 10, -4 }, { -25185, 10, -4 }, { -28346, 10, -4 }, { -6504, 10, -4 }, { -26506, 10, -4 }, { -32313, 10, -4 }, { -14157, 10, -4 }, { -34158, 10, -4 }, { -44169, 10, -4 }, { -27983, 10, -4 }, { 31672, 10, -4 }, { 22597, 10, -4 }, { 2719, 10, -4 }, { 25414, 10, -4 }, { 14684, 10, -4 }, { 2902, 10, -3 }, { 8829, 10, -4 }, { 6644, 10, -4 }, { 4711, 10, -3 }, { 39571, 10, -4 }, { 51976, 10, -4 }, { 44216, 10, -4 }, { 47612, 10, -4 }, { 32491, 10, -4 }, { -8596, 10, -4 }, { -14237, 10, -4 }, { 31396, 10, -4 }, { 33556, 10, -4 }, { 24933, 10, -4 }, { -2816, 10, -3 }, { -33759, 10, -4 }, { 4206, 10, -4 }, { -31662, 10, -4 }, { -44914, 10, -4 }, { -41069, 10, -4 }, { -51545, 10, -4 }, { -4921, 10, -3 }, { -3409, 10, -3 } }, z { { 11444, 10, -4 }, { 9013, 10, -4 }, { 23328, 10, -4 }, { 355, 10, -4 }, { -14917, 10, -4 }, { -10772, 10, -4 }, { 14906, 10, -4 }, { -2447, 10, -4 }, { -6663, 10, -4 }, { -289, 10, -4 }, { -8043, 10, -4 }, { -14206, 10, -4 }, { -1872, 10, -3 }, { 1324, 10, -4 }, { 14156, 10, -4 }, { 2622, 10, -4 }, { -10072, 10, -4 }, { -1008, 10, -3 }, { -14749, 10, -4 }, { 27367, 10, -4 }, { -5777, 10, -4 }, { -27377, 10, -4 }, { 1553, 10, -4 }, { -17773, 10, -4 }, { 1421, 10, -4 }, { 3289, 10, -3 }, { -13966, 10, -4 }, { 5228, 10, -4 }, { 4094, 10, -4 }, { 2899, 10, -4 }, { -2465, 10, -4 }, { 7982, 10, -4 }, { 6787, 10, -4 }, { 1615, 10, -4 }, { 933, 10, -3 }, { -983, 10, -4 }, { -15892, 10, -4 }, { -25154, 10, -4 }, { -24848, 10, -4 }, { -25321, 10, -4 }, { -9597, 10, -4 }, { 34643, 10, -4 }, { 25622, 10, -4 }, { -10183, 10, -4 }, { 4342, 10, -4 }, { -4547, 10, -4 }, { -33217, 10, -4 }, { -24834, 10, -4 }, { -33779, 10, -4 }, { -26735, 10, -4 }, { 7836, 10, -4 }, { 25848, 10, -4 }, { 34804, 10, -4 }, { 42294, 10, -4 }, { -20026, 10, -4 }, { 14263, 10, -4 }, { 2787, 10, -4 }, { 1372, 10, -4 }, { 7918, 10, -4 }, { 8247, 10, -4 }, { 6849, 10, -4 }, { -7105, 10, -4 }, { 12371, 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 "0168BBD900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1170798, 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 { 56524, 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 { "10006869 2 16774087271466414369", "10165383 225 18058457680544658016", "10985338 8 14835029280588438969", "11135609 12 18259700094989376860", "11578080 2 18336825269859852940", "12156800 1 17753871849311070363", "12160290 23 17386561341806054061", "12293681 25 18263901329124824837", "12422481 6 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software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3837, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 11, 3, 5, 4, 12, 2, 7, 9, 8, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.11", "10 0.06", "11 0.06", "12 0.44", "14 0.57", "15 0.57", "16 0.57", "17 0.69", "18 -0.14", "2 -0.57", "20 0.3", "23 0.12", "24 -0.15", "25 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.14", "32 0.11", "33 -0.15", "34 0.14", "35 -0.15", "4 -0.57", "5 -0.57", "50 0.15", "51 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.66", "63 0.15", "7 -0.42", "8 -0.24", "9 0.36" } }, { 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 { 56, 10, -1 } }, { 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 { "11", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 19 21 22 hydrophobe", "5 6 8 9 14 17 rings", "5 6 9 10 11 12 rings", "5 7 10 11 15 16 rings", "6 18 24 25 27 28 31 rings", "6 23 29 30 32 33 35 rings" } } }, count { heavy-atom 35, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }