PC-Compounds ::= { { id { id cid 46891217 }, 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 { 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, 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, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 26, 26, 26, 14, 21, 26, 11, 12, 14, 14, 17, 36, 18, 19, 10, 11, 13, 27, 12, 28, 29, 30, 31, 32, 33, 15, 16, 18, 34, 19, 35, 20, 37, 38, 39, 40, 21, 22, 23, 24, 41, 25, 42, 25, 43, 44 }, order { single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 13, below 27, parity any, 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 }, conformers { { x { { 13856, 10, -4 }, { 18184, 10, -4 }, { 30875, 10, -4 }, { 1331, 10, -4 }, { 32223, 10, -4 }, { -12598, 10, -4 }, { 10641, 10, -4 }, { -43792, 10, -4 }, { -35838, 10, -4 }, { -30493, 10, -4 }, { -24944, 10, -4 }, { -15385, 10, -4 }, { -38641, 10, -4 }, { -91, 10, -4 }, { -51146, 10, -4 }, { -28709, 10, -4 }, { 24364, 10, -4 }, { -53195, 10, -4 }, { -31762, 10, -4 }, { 29997, 10, -4 }, { 33666, 10, -4 }, { 31549, 10, -4 }, { 38888, 10, -4 }, { 36771, 10, -4 }, { 40441, 10, -4 }, { 23806, 10, -4 }, { -45242, 10, -4 }, { -34576, 10, -4 }, { -32859, 10, -4 }, { -23968, 10, -4 }, { -26683, 10, -4 }, { -9987, 10, -4 }, { -12064, 10, -4 }, { -5911, 10, -3 }, { -18763, 10, -4 }, { 9011, 10, -4 }, { 30198, 10, -4 }, { 24951, 10, -4 }, { -6277, 10, -3 }, { -24362, 10, -4 }, { 28728, 10, -4 }, { 41864, 10, -4 }, { 37981, 10, -4 }, { 44522, 10, -4 } }, y { { 19131, 10, -4 }, { 16891, 10, -4 }, { 2987, 10, -3 }, { -28959, 10, -4 }, { 7185, 10, -4 }, { -17475, 10, -4 }, { -16462, 10, -4 }, { 23726, 10, -4 }, { -12516, 10, -4 }, { -951, 10, -3 }, { -21725, 10, -4 }, { -8745, 10, -4 }, { 242, 10, -4 }, { -21521, 10, -4 }, { 6276, 10, -4 }, { 5938, 10, -4 }, { -19531, 10, -4 }, { 17899, 10, -4 }, { 17577, 10, -4 }, { -9915, 10, -4 }, { 3004, 10, -4 }, { -14031, 10, -4 }, { 1181, 10, -3 }, { -5225, 10, -4 }, { 7695, 10, -4 }, { 1837, 10, -3 }, { -18147, 10, -4 }, { -448, 10, -4 }, { -17954, 10, -4 }, { -21644, 10, -4 }, { -32089, 10, -4 }, { -12124, 10, -4 }, { 1373, 10, -4 }, { 2115, 10, -4 }, { 1779, 10, -4 }, { -10008, 10, -4 }, { -19188, 10, -4 }, { -29842, 10, -4 }, { 22996, 10, -4 }, { 22425, 10, -4 }, { -2406, 10, -3 }, { 21878, 10, -4 }, { -8428, 10, -4 }, { 14545, 10, -4 } }, z { { -5991, 10, -4 }, { -27295, 10, -4 }, { -15127, 10, -4 }, { 7717, 10, -4 }, { -12545, 10, -4 }, { -6636, 10, -4 }, { -9274, 10, -4 }, { 16241, 10, -4 }, { -5772, 10, -4 }, { -19856, 10, -4 }, { -14, 10, -3 }, { -18004, 10, -4 }, { 1979, 10, -4 }, { -2026, 10, -4 }, { 1212, 10, -4 }, { 9871, 10, -4 }, { -5956, 10, -4 }, { 8468, 10, -4 }, { 16742, 10, -4 }, { 4106, 10, -4 }, { 342, 10, -4 }, { 17342, 10, -4 }, { 9816, 10, -4 }, { 26817, 10, -4 }, { 23055, 10, -4 }, { -15084, 10, -4 }, { -6332, 10, -4 }, { -24436, 10, -4 }, { -26459, 10, -4 }, { 10761, 10, -4 }, { -3283, 10, -4 }, { -26899, 10, -4 }, { -1545, 10, -3 }, { -4861, 10, -4 }, { 10864, 10, -4 }, { -16918, 10, -4 }, { -15228, 10, -4 }, { -2274, 10, -4 }, { 8203, 10, -4 }, { 23024, 10, -4 }, { 20433, 10, -4 }, { 7021, 10, -4 }, { 37124, 10, -4 }, { 30429, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CB80D100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 699917, 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 { 35522, 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 { "10498660 4 17203603796317330523", "10670039 82 18272657865366536356", "12173636 292 18059850692909972031", "12422481 6 18119230788576345152", "12633257 1 17603583040794437059", "12670546 177 14979662334625538479", "12788726 201 17904765827399937739", "13583140 156 16443333287083503447", "13617811 41 18272363145550215441", "13965767 371 18339064996282643914", "14251757 17 16487260962819749201", "14468879 13 17346881169549643671", "14950920 106 17313109648554112305", "20739085 24 18261670377267308786", "21503847 285 18337680719575134750", "21864079 5 18339934817069320015", "22749437 52 18412539937843704171", "235170 7 15267057086129333127", "23557571 272 16629677495746700231", "23559900 14 17774451490078691286", "341906 21 17988924491714444849", "3472631 163 17346587587081016577", "38570 142 17751665336286603876", "4409770 3 15671270120668779263", "445580 8 18409450245819322217", "474 4 18335708225863980575", "513202 73 17463672205591539042", "5895379 119 18200882871782065588", "5951187 136 16197910029875390337", "59682541 52 11743276126867152905", "6328613 192 18412829110298478232", "7064713 232 18271522001162038169", "86090 222 15739097906149013469" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48656, 10, -2 }, { 107, 10, -1 }, { 302, 10, -2 }, { 234, 10, -2 }, { 604, 10, -2 }, { 4, 10, -2 }, { 61, 10, -2 }, { 591, 10, -2 }, { -367, 10, -2 }, { 107, 10, -2 }, { 5, 10, -2 }, { -263, 10, -2 }, { 101, 10, -2 }, { -23, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1043101, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2692, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 84, 104, 47, 95, 154, 71, 135, 88, 108, 132, 165, 148, 38, 168, 177, 186, 178, 37, 93, 48, 125, 109, 65, 131, 181, 113, 112, 136, 195, 9, 92, 190, 174, 61, 151, 20, 55, 123, 156, 30, 74, 150, 42, 78, 118, 200, 29, 36, 133, 126, 179, 56, 18, 187, 98, 164, 175, 141, 115, 27, 147, 193, 58, 138, 57, 163, 82, 40, 51, 28, 73, 137, 89, 122, 90, 116, 159, 69, 127, 106, 185, 83, 54, 81, 128, 139, 198, 145, 68, 77, 111, 124, 31, 15, 172, 53, 46, 49, 94, 114, 35, 202, 188, 14, 161, 62, 66, 191, 169, 50, 86, 6, 2, 13, 121, 176, 44, 75, 160, 194, 140, 32, 183, 70, 63, 10, 102, 153, 17, 184, 189, 152, 25, 157, 76, 170, 11, 101, 59, 97, 120, 117, 33, 22, 143, 173, 167, 16, 155, 80, 107, 199, 87, 100, 129, 119, 91, 64, 26, 67, 149, 96, 171, 4, 142, 110, 8, 72, 144, 52, 197, 105, 21, 182, 130, 3, 158, 60, 12, 180, 45, 134, 146, 196, 19, 7, 192, 103, 23, 85, 99, 162, 43, 166, 24, 34, 41, 201, 39, 79, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.34", "11 0.3", "12 0.3", "13 -0.14", "14 0.69", "15 -0.15", "16 -0.15", "17 0.44", "18 0.16", "19 0.16", "2 -0.34", "20 -0.14", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 1.3", "3 -0.34", "34 0.15", "35 0.15", "36 0.37", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.36", "6 -0.66", "7 -0.73", "8 -0.62", "9 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 { 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 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 acceptor", "5 6 9 10 11 12 rings", "6 20 21 22 23 24 25 rings", "6 8 13 15 16 18 19 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }