PC-Compounds ::= { { id { id cid 17544914 }, 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 }, element { s, s, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 12, 12, 12, 14, 14, 14, 14, 15, 15, 15, 17, 17, 17, 18, 19, 19, 20, 20, 21 }, aid2 { 10, 13, 18, 21, 16, 11, 13, 13, 16, 32, 7, 8, 12, 22, 9, 23, 24, 10, 25, 26, 11, 27, 28, 11, 29, 30, 31, 15, 16, 35, 36, 17, 33, 34, 18, 37, 38, 19, 20, 39, 21, 40, 41 }, order { single, single, single, single, double, single, double, 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, double, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 12, below 22, 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 }, conformers { { x { { 16526, 10, -4 }, { -32249, 10, -4 }, { -10495, 10, -4 }, { 156, 10, -2 }, { -4521, 10, -4 }, { 54872, 10, -4 }, { 50514, 10, -4 }, { 43338, 10, -4 }, { 38728, 10, -4 }, { 3056, 10, -3 }, { 28261, 10, -4 }, { 6716, 10, -3 }, { 8527, 10, -4 }, { -26902, 10, -4 }, { -38089, 10, -4 }, { -13154, 10, -4 }, { -40326, 10, -4 }, { -4277, 10, -3 }, { -52762, 10, -4 }, { -51766, 10, -4 }, { -41052, 10, -4 }, { 57618, 10, -4 }, { 5891, 10, -3 }, { 47603, 10, -4 }, { 42094, 10, -4 }, { 45806, 10, -4 }, { 42366, 10, -4 }, { 34482, 10, -4 }, { 65081, 10, -4 }, { 75518, 10, -4 }, { 70382, 10, -4 }, { -8063, 10, -4 }, { -47376, 10, -4 }, { -36021, 10, -4 }, { -26433, 10, -4 }, { -2901, 10, -3 }, { -49043, 10, -4 }, { -31793, 10, -4 }, { -60447, 10, -4 }, { -58563, 10, -4 }, { -37974, 10, -4 } }, y { { -8618, 10, -4 }, { -15658, 10, -4 }, { 24217, 10, -4 }, { 10568, 10, -4 }, { 6281, 10, -4 }, { -5093, 10, -4 }, { 646, 10, -4 }, { -12889, 10, -4 }, { 10461, 10, -4 }, { -53, 10, -2 }, { 5114, 10, -4 }, { -14031, 10, -4 }, { 4095, 10, -4 }, { 15764, 10, -4 }, { 20273, 10, -4 }, { 16012, 10, -4 }, { 1091, 10, -3 }, { -3465, 10, -4 }, { -8625, 10, -4 }, { -22774, 10, -4 }, { -2789, 10, -3 }, { 3356, 10, -4 }, { 5779, 10, -4 }, { -7624, 10, -4 }, { -22682, 10, -4 }, { -14658, 10, -4 }, { 19983, 10, -4 }, { 12495, 10, -4 }, { -2257, 10, -3 }, { -8425, 10, -4 }, { -179, 10, -2 }, { 142, 10, -4 }, { 20968, 10, -4 }, { 30367, 10, -4 }, { 22661, 10, -4 }, { 584, 10, -3 }, { 14474, 10, -4 }, { 1169, 10, -3 }, { -2584, 10, -4 }, { -2889, 10, -3 }, { -38226, 10, -4 } }, z { { 14939, 10, -4 }, { -12026, 10, -4 }, { -3945, 10, -4 }, { -2458, 10, -4 }, { 10113, 10, -4 }, { 372, 10, -4 }, { -13328, 10, -4 }, { 7157, 10, -4 }, { -11988, 10, -4 }, { 5905, 10, -4 }, { -2859, 10, -4 }, { -1167, 10, -4 }, { 6559, 10, -4 }, { 11351, 10, -4 }, { 1907, 10, -4 }, { 4792, 10, -4 }, { -10063, 10, -4 }, { -6205, 10, -4 }, { 1752, 10, -4 }, { 3089, 10, -4 }, { -3897, 10, -4 }, { 6841, 10, -4 }, { -18167, 10, -4 }, { -19944, 10, -4 }, { 2364, 10, -4 }, { 17692, 10, -4 }, { -7946, 10, -4 }, { -21879, 10, -4 }, { -7703, 10, -4 }, { -5485, 10, -4 }, { 8557, 10, -4 }, { 17401, 10, -4 }, { 771, 10, -3 }, { -1851, 10, -4 }, { 19866, 10, -4 }, { 15464, 10, -4 }, { -15704, 10, -4 }, { -1691, 10, -3 }, { 6404, 10, -4 }, { 8879, 10, -4 }, { -4615, 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 "010BB6D200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 236578, 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 { 2544, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10554248 39 16298675993501444706", "11045515 52 18040149621988431397", "11089746 13 8070021147625575450", "11370993 144 14979963579368140167", "11796584 16 18200313213026223070", "12236239 1 18335140869516498892", "12553582 1 18268699667010142371", "12616971 3 18187094922570377080", "12633257 1 15625941001534907759", "12760667 363 18272365408849526687", "12969540 114 15285357331723447768", "13167823 11 18408039602275362620", "13941219 33 16271938094741756727", "14211702 104 18201165347660639278", "14251732 14 18342187707941848708", "14251740 79 18186802508718230395", "14251751 18 18202280320938026210", "14251757 5 18263646319737371171", "14251758 9 8574448533764840056", "14251764 30 18118691148149593211", "14289585 56 17095517353879197582", "14461889 52 18201427109206511770", "14576447 43 18260827107493215778", "14931854 50 17968926600647683419", "15183329 4 17603302653093584314", "15209294 21 9583522009898351321", "15537594 2 18333734594134056867", "17349148 13 17676200260797636272", "17780758 139 17561086908434408507", "17834072 33 18333452040972835332", "17844677 252 16343698816250357288", "193927 3 17917436444641650245", "200 152 18040997319324465520", "20621476 21 17703522038147654550", "20621476 30 18411704249046487518", "20739085 24 12607412108860180784", "21054139 6 18260264149119080818", "21150785 3 18260555541649563958", "21315763 191 18341620321498161409", "21403212 168 17988374689837455291", "21623969 137 16056881321462315070", "21709351 56 17821730507411346364", "22393880 68 18114452409921314725", "22950370 63 18339081600710521591", "23402539 116 18186804643179559488", "23402655 69 17895472501496851804", "23559900 14 18272076241069853281", "238078 22 18412262839887379561", "25122255 55 17988934318974392438", "2838139 119 14418124128095247750", "3004659 81 18259978292763804163", "329604 57 18335704987247597359", "338550 245 18413110528998191422", "351380 3 18411699919845676823", "484985 159 18272092712954852075", "5104073 3 17989488532610841136", "531348 171 17823691954281751613", "5326457 24 18337670798432971386", "559249 180 18339078194706289389", "602551 16 17917990585706779222", "6437827 68 18272090448737363310", "7062679 117 18412544288708761720", "7495541 125 17703784830412168680", "7970288 3 18270113660138365759", "8217 86 18190465046474867227" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42404, 10, -2 }, { 152, 10, -1 }, { 25, 10, -1 }, { 125, 10, -2 }, { 915, 10, -2 }, { 31, 10, -2 }, { 2, 10, -2 }, { 783, 10, -2 }, { 28, 10, -1 }, { -368, 10, -2 }, { 5, 10, -2 }, { 34, 10, -2 }, { -1, 10, -2 }, { -101, 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 { 864246, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2481, 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, 143, 20, 138, 73, 152, 22, 168, 158, 174, 117, 39, 104, 74, 179, 148, 48, 26, 178, 134, 38, 114, 172, 61, 124, 76, 170, 151, 126, 137, 160, 115, 157, 49, 64, 55, 47, 59, 122, 164, 67, 40, 165, 167, 109, 24, 140, 89, 161, 98, 166, 77, 120, 79, 145, 128, 93, 45, 70, 153, 129, 83, 100, 156, 149, 144, 135, 142, 111, 90, 58, 21, 78, 82, 6, 139, 150, 62, 30, 127, 106, 146, 60, 169, 66, 53, 108, 176, 3, 36, 94, 13, 118, 51, 91, 56, 68, 25, 125, 12, 50, 155, 69, 163, 7, 10, 42, 177, 130, 92, 113, 141, 86, 4, 162, 101, 46, 136, 171, 147, 9, 35, 19, 28, 43, 18, 84, 63, 175, 99, 8, 154, 110, 116, 123, 65, 15, 34, 75, 14, 159, 133, 11, 16, 88, 112, 97, 52, 72, 27, 71, 87, 80, 41, 131, 37, 81, 54, 96, 57, 5, 31, 105, 2, 173, 85, 103, 121, 132, 32, 107, 119, 29, 95, 102, 17, 44, 33, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.08", "10 -0.14", "11 0.05", "13 0.44", "14 0.06", "16 0.57", "17 0.18", "18 -0.14", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.11", "3 -0.57", "32 0.37", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "5 -0.49", "8 0.18", "9 0.18" } }, { 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 { 68, 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 { "5", "1 3 acceptor", "1 5 donor", "5 1 4 10 11 13 rings", "5 2 18 19 20 21 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 21, 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 3 } } }