PC-Compound ::= { id { id cid 67195396 }, 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, 64, 65, 66 }, element { f, f, f, 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, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 17, 18, 19, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33, 34, 36 }, aid2 { 33, 34, 35, 13, 47, 20, 9, 12, 14, 14, 19, 18, 20, 25, 10, 13, 37, 11, 38, 39, 12, 40, 41, 42, 43, 44, 45, 15, 16, 46, 18, 21, 20, 22, 23, 24, 19, 48, 26, 27, 28, 29, 49, 50, 51, 52, 53, 54, 55, 56, 57, 30, 31, 32, 58, 34, 59, 33, 60, 35, 61, 62, 63, 64, 35, 65, 36, 36, 66 }, order { single, single, single, single, single, double, single, single, single, double, 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, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 13, below 37, 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, 64, 65, 66 }, conformers { { x { { -60173, 10, -4 }, { -46596, 10, -4 }, { -26661, 10, -4 }, { 56952, 10, -4 }, { -3724, 10, -4 }, { 4837, 10, -3 }, { 32414, 10, -4 }, { -4563, 10, -4 }, { 59605, 10, -4 }, { 70091, 10, -4 }, { 67643, 10, -4 }, { 5245, 10, -3 }, { 64755, 10, -4 }, { 35219, 10, -4 }, { 25676, 10, -4 }, { 124, 10, -2 }, { -24802, 10, -4 }, { 9119, 10, -4 }, { 19402, 10, -4 }, { -10124, 10, -4 }, { 2231, 10, -4 }, { -35009, 10, -4 }, { -28483, 10, -4 }, { -25287, 10, -4 }, { -11856, 10, -4 }, { -4212, 10, -4 }, { -1086, 10, -4 }, { -36188, 10, -4 }, { -43114, 10, -4 }, { -13969, 10, -4 }, { -922, 10, -4 }, { -10842, 10, -4 }, { -52395, 10, -4 }, { -45466, 10, -4 }, { -17284, 10, -4 }, { -53571, 10, -4 }, { 56761, 10, -4 }, { 68086, 10, -4 }, { 80376, 10, -4 }, { 71605, 10, -4 }, { 72321, 10, -4 }, { 4969, 10, -3 }, { 48136, 10, -4 }, { 64176, 10, -4 }, { 75116, 10, -4 }, { 28047, 10, -4 }, { 60432, 10, -4 }, { 17539, 10, -4 }, { -22276, 10, -4 }, { -38955, 10, -4 }, { -2697, 10, -3 }, { -16842, 10, -4 }, { -25193, 10, -4 }, { -34435, 10, -4 }, { -19117, 10, -4 }, { -4795, 10, -4 }, { -16744, 10, -4 }, { 3932, 10, -4 }, { -2987, 10, -3 }, { -42644, 10, -4 }, { -19106, 10, -4 }, { -687, 10, -3 }, { -3057, 10, -4 }, { 9602, 10, -4 }, { -13405, 10, -4 }, { -6079, 10, -3 } }, y { { 1049, 10, -4 }, { -12325, 10, -4 }, { -44949, 10, -4 }, { 23575, 10, -4 }, { 25181, 10, -4 }, { -2757, 10, -4 }, { 14268, 10, -4 }, { 12771, 10, -4 }, { 6398, 10, -4 }, { -2633, 10, -4 }, { -1622, 10, -3 }, { -16762, 10, -4 }, { 12219, 10, -4 }, { 1094, 10, -4 }, { -894, 10, -3 }, { -5214, 10, -4 }, { 26431, 10, -4 }, { 8243, 10, -4 }, { 17507, 10, -4 }, { 21407, 10, -4 }, { -15537, 10, -4 }, { 14977, 10, -4 }, { 34907, 10, -4 }, { 36262, 10, -4 }, { 8104, 10, -4 }, { -19905, 10, -4 }, { -21105, 10, -4 }, { 6362, 10, -4 }, { 13185, 10, -4 }, { -29844, 10, -4 }, { -14173, 10, -4 }, { -31044, 10, -4 }, { 2775, 10, -4 }, { -405, 10, -3 }, { -35414, 10, -4 }, { -5842, 10, -4 }, { 14402, 10, -4 }, { -3258, 10, -4 }, { 859, 10, -4 }, { -24481, 10, -4 }, { -16643, 10, -4 }, { -2282, 10, -3 }, { -21142, 10, -4 }, { 5037, 10, -4 }, { 15598, 10, -4 }, { -19481, 10, -4 }, { 27138, 10, -4 }, { 28158, 10, -4 }, { 4394, 10, -3 }, { 38167, 10, -4 }, { 29542, 10, -4 }, { 43254, 10, -4 }, { 32031, 10, -4 }, { 42323, 10, -4 }, { 49, 10, -3 }, { 3943, 10, -4 }, { 16127, 10, -4 }, { -17968, 10, -4 }, { 7408, 10, -4 }, { 19649, 10, -4 }, { -3336, 10, -3 }, { -18814, 10, -4 }, { -3445, 10, -4 }, { -15881, 10, -4 }, { -35404, 10, -4 }, { -1395, 10, -3 } }, z { { -20269, 10, -4 }, { 23088, 10, -4 }, { -5304, 10, -4 }, { -12457, 10, -4 }, { 13983, 10, -4 }, { 159, 10, -3 }, { -1351, 10, -4 }, { -5589, 10, -4 }, { 3978, 10, -4 }, { 10639, 10, -4 }, { 4289, 10, -4 }, { 2949, 10, -4 }, { -9178, 10, -4 }, { -193, 10, -4 }, { -679, 10, -4 }, { -2469, 10, -4 }, { 2351, 10, -4 }, { -37, 10, -2 }, { -3078, 10, -4 }, { 4065, 10, -4 }, { -3009, 10, -4 }, { 2014, 10, -4 }, { 14865, 10, -4 }, { -9592, 10, -4 }, { -17455, 10, -4 }, { 8566, 10, -4 }, { -15362, 10, -4 }, { 12921, 10, -4 }, { -9197, 10, -4 }, { 7789, 10, -4 }, { 21978, 10, -4 }, { -16139, 10, -4 }, { -9501, 10, -4 }, { 12615, 10, -4 }, { -4563, 10, -4 }, { 1404, 10, -4 }, { 10921, 10, -4 }, { 2141, 10, -3 }, { 9344, 10, -4 }, { 10261, 10, -4 }, { -5619, 10, -4 }, { -5751, 10, -4 }, { 12031, 10, -4 }, { -17425, 10, -4 }, { -8148, 10, -4 }, { 289, 10, -4 }, { -20808, 10, -4 }, { -4078, 10, -4 }, { 15439, 10, -4 }, { 14565, 10, -4 }, { 24301, 10, -4 }, { -9108, 10, -4 }, { -1959, 10, -3 }, { -9151, 10, -4 }, { -14594, 10, -4 }, { -24705, 10, -4 }, { -22763, 10, -4 }, { -24485, 10, -4 }, { 21692, 10, -4 }, { -17883, 10, -4 }, { 16696, 10, -4 }, { 29926, 10, -4 }, { 22267, 10, -4 }, { 24463, 10, -4 }, { -25749, 10, -4 }, { 1165, 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 "0401520400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1487467, 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 { 45671, 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 { "10119406 146 18270126704291446190", "1100329 8 18339640152237669125", "11007060 377 18333739000913329904", "11135926 11 18265326210685882205", "11488393 25 17629208108536711943", "11513181 2 18056760927665014791", "11578080 2 17416108715252133970", "12156800 1 15832775786519305979", "12788726 201 18131354089873654520", "131258 38 17031358934838149459", "13140716 1 18197498634693687994", "13911987 19 18338223913290489359", "14787075 74 18343862199552758233", "14790565 3 18265616485828620228", "14856354 85 18202564003147918181", "14866123 147 18409442600988993114", "15361156 5 18261685861073031398", "17492 54 18411409636212470815", "17980427 23 17968674730284361221", "18603816 31 15357689817049361128", "19958102 18 18201443545381994302", "20197701 30 18265891367824705616", "20775438 99 15971824480712731431", "23559900 14 18114461257823671305", "3383291 50 18341326709145125018", "392239 28 18341343231635893049", "4258327 124 17822304521728303196", "4403749 210 18337099082409113784", "469060 322 14405196100546350843", "484989 97 18121488314700463263", "5104073 3 18335126602415805648", "5171179 24 17697334918403730551", "70251023 43 17474100385875321075", "7226269 152 18408322211165806427", "9896288 288 17986678056346925065" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69236, 10, -2 }, { 1447, 10, -2 }, { 427, 10, -2 }, { 163, 10, -2 }, { 2043, 10, -2 }, { 144, 10, -2 }, { -21, 10, -2 }, { -242, 10, -2 }, { -47, 10, -2 }, { -345, 10, -2 }, { 39, 10, -2 }, { -15, 10, -1 }, { 22, 10, -2 }, { -85, 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 { 1502871, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3823, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 52, 45, 13, 64, 49, 68, 54, 75, 42, 60, 57, 21, 50, 77, 56, 72, 66, 48, 78, 18, 65, 17, 7, 67, 30, 34, 36, 20, 53, 70, 3, 43, 29, 24, 4, 62, 61, 59, 58, 40, 35, 55, 69, 51, 73, 39, 63, 12, 46, 33, 26, 14, 44, 11, 41, 22, 47, 5, 23, 32, 25, 38, 16, 10, 74, 15, 19, 71, 28, 76, 8, 9, 31, 27, 37, 2, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "39", "1 -0.19", "12 0.37", "13 0.28", "14 0.41", "15 -0.15", "17 0.2", "18 0.12", "19 0.16", "2 -0.19", "20 0.57", "22 -0.14", "25 0.3", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.19", "30 -0.15", "31 0.14", "32 -0.15", "33 0.19", "34 0.19", "35 0.19", "36 -0.15", "4 -0.68", "46 0.15", "47 0.4", "48 0.15", "5 -0.57", "58 0.15", "59 0.15", "6 -0.84", "60 0.15", "61 0.15", "65 0.15", "66 0.15", "7 -0.62", "8 -0.48", "9 0.37" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "9", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "3 17 23 24 hydrophobe", "3 6 7 14 cation", "5 6 9 10 11 12 rings", "6 21 26 27 30 32 35 rings", "6 22 28 29 33 34 36 rings", "6 7 14 15 16 18 19 rings" } } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }