PC-Compounds ::= { { id { id cid 56947234 }, 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 }, element { cl, s, s, f, f, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 5, 6, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33 }, aid2 { 26, 7, 8, 11, 20, 23, 28, 35, 35, 35, 19, 34, 35, 14, 17, 19, 23, 45, 23, 27, 15, 19, 36, 16, 37, 38, 18, 39, 40, 18, 41, 42, 43, 44, 21, 22, 24, 46, 25, 47, 26, 48, 26, 49, 28, 29, 50, 30, 31, 32, 51, 33, 52, 34, 53, 34, 54 }, order { single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 14, above 11, top 19, bottom 15, below 36, parity counterclockwise, 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 }, conformers { { x { { -96436, 10, -4 }, { -39759, 10, -4 }, { 10112, 10, -4 }, { 86025, 10, -4 }, { 97704, 10, -4 }, { 94363, 10, -4 }, { -31991, 10, -4 }, { -41553, 10, -4 }, { -7859, 10, -4 }, { 76982, 10, -4 }, { -33826, 10, -4 }, { -7519, 10, -4 }, { 16135, 10, -4 }, { -28106, 10, -4 }, { -31789, 10, -4 }, { -29884, 10, -4 }, { -41673, 10, -4 }, { -33473, 10, -4 }, { -13342, 10, -4 }, { -55688, 10, -4 }, { -66586, 10, -4 }, { -57394, 10, -4 }, { 6158, 10, -4 }, { -79186, 10, -4 }, { -69994, 10, -4 }, { -8089, 10, -3 }, { 27824, 10, -4 }, { 2656, 10, -3 }, { 40448, 10, -4 }, { 50465, 10, -4 }, { 42709, 10, -4 }, { 62744, 10, -4 }, { 54989, 10, -4 }, { 65006, 10, -4 }, { 88726, 10, -4 }, { -31757, 10, -4 }, { -26105, 10, -4 }, { -42361, 10, -4 }, { -19484, 10, -4 }, { -35995, 10, -4 }, { -51112, 10, -4 }, { -43881, 10, -4 }, { -24245, 10, -4 }, { -38951, 10, -4 }, { -13418, 10, -4 }, { -65495, 10, -4 }, { -49079, 10, -4 }, { -87586, 10, -4 }, { -71177, 10, -4 }, { 34084, 10, -4 }, { 49016, 10, -4 }, { 35077, 10, -4 }, { 70424, 10, -4 }, { 567, 10, -2 } }, y { { -13629, 10, -4 }, { 32, 10, -2 }, { -28757, 10, -4 }, { 696, 10, -4 }, { 14962, 10, -4 }, { -5144, 10, -4 }, { -8792, 10, -4 }, { 12921, 10, -4 }, { 13211, 10, -4 }, { 9711, 10, -4 }, { 11244, 10, -4 }, { -9193, 10, -4 }, { -5116, 10, -4 }, { 2704, 10, -4 }, { 7436, 10, -4 }, { 2244, 10, -3 }, { 23002, 10, -4 }, { 30827, 10, -4 }, { 304, 10, -3 }, { -153, 10, -3 }, { 7003, 10, -4 }, { -13807, 10, -4 }, { -12699, 10, -4 }, { 3263, 10, -4 }, { -17548, 10, -4 }, { -9013, 10, -4 }, { -12453, 10, -4 }, { -25464, 10, -4 }, { -6766, 10, -4 }, { -14893, 10, -4 }, { 6894, 10, -4 }, { -9361, 10, -4 }, { 12428, 10, -4 }, { 4301, 10, -4 }, { 488, 10, -3 }, { -7565, 10, -4 }, { 1922, 10, -4 }, { 5046, 10, -4 }, { 24505, 10, -4 }, { 25555, 10, -4 }, { 19901, 10, -4 }, { 29564, 10, -4 }, { 34391, 10, -4 }, { 39782, 10, -4 }, { -16744, 10, -4 }, { 16615, 10, -4 }, { -20642, 10, -4 }, { 10015, 10, -4 }, { -27145, 10, -4 }, { -33093, 10, -4 }, { -25541, 10, -4 }, { 13426, 10, -4 }, { -15782, 10, -4 }, { 23074, 10, -4 } }, z { { 4699, 10, -4 }, { -16295, 10, -4 }, { 12742, 10, -4 }, { 9205, 10, -4 }, { -2527, 10, -4 }, { -10411, 10, -4 }, { -18339, 10, -4 }, { -26812, 10, -4 }, { 1931, 10, -4 }, { -977, 10, -3 }, { -2423, 10, -4 }, { 9115, 10, -4 }, { 4195, 10, -4 }, { 8354, 10, -4 }, { 22374, 10, -4 }, { 24585, 10, -4 }, { 2188, 10, -4 }, { 12339, 10, -4 }, { 605, 10, -3 }, { -10394, 10, -4 }, { -12129, 10, -4 }, { -3995, 10, -4 }, { 8164, 10, -4 }, { -7462, 10, -4 }, { 674, 10, -4 }, { -106, 10, -3 }, { 4779, 10, -4 }, { 9171, 10, -4 }, { 1026, 10, -4 }, { -4282, 10, -4 }, { 2706, 10, -4 }, { -7908, 10, -4 }, { -92, 10, -3 }, { -6227, 10, -4 }, { -3342, 10, -4 }, { 7355, 10, -4 }, { 29963, 10, -4 }, { 24161, 10, -4 }, { 27394, 10, -4 }, { 33143, 10, -4 }, { 677, 10, -3 }, { -6294, 10, -4 }, { 7594, 10, -4 }, { 15494, 10, -4 }, { 12524, 10, -4 }, { -17072, 10, -4 }, { -2558, 10, -4 }, { -8878, 10, -4 }, { 5637, 10, -4 }, { 10619, 10, -4 }, { -5918, 10, -4 }, { 6869, 10, -4 }, { -12131, 10, -4 }, { 424, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0364F22200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 79086, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45691, 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 { "10076449 9 18060420231753973683", "10299344 5 15698000742824557023", "10595046 47 18340206280377134523", "10670039 82 17917429800474943056", "10674148 151 15052014567530784151", "11135609 187 17968373447492831531", "11146851 88 15936413351086348980", "11374522 184 17748828531930990659", "11443803 9 18187077378509909370", "12082328 90 18059858320502201452", "12107183 9 9223229654689546827", "12373685 5 15430031076075028602", "12758862 56 11312052136834184118", "12788726 201 18059005087369670595", "13673619 4 15267339617557547867", "13690498 29 17561078077681415753", "13726171 33 17314777509684875029", "14118638 360 18060140899385902586", "14347424 109 10159690301036961102", "14428016 545 10159700192472620931", "14444916 359 15554448496665823439", "14675019 173 13830130607187808731", "14856354 85 17774998021147788847", "150020 25 18408038529087543607", "15183329 4 17846495924906640358", "15461852 350 17603870022225312258", "15684393 108 17632297848322432622", "1577012 14 18271249309778245112", "16992752 21 18131072641209865369", "16994733 274 16733536114993767693", "18335252 98 18187083958220509971", "20105231 36 17917992797942452399", "21033648 29 16588592985175085746", "21150785 3 18334012800234479390", "21403212 168 8935006967019814489", "21792961 116 13973691585763089016", "22164985 6 15410890765818403388", "24771293 8 16588302748976665263", "335507 130 17418093222213758492", "3552219 110 18201728358149603001", "395649 100 17386007329906526811", "4258327 124 17241060901769194246", "4366758 6 13695582261490020561", "439807 62 13542469765732771926", "497634 4 18338232649222495925", "5080951 261 15792032086267499425", "5381727 24 17603579738724449642", "54039377 194 17704071820042153487", "57366028 249 18200877408457662984", "6058803 2 17837491847486547219", "6371380 46 12751233723104992559", "6394761 36 13398632753988194135", "6691757 9 13551478038481982153", "70634741 139 18408885114734170705" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66961, 10, -2 }, { 3032, 10, -2 }, { 249, 10, -2 }, { 169, 10, -2 }, { 3505, 10, -2 }, { 16, 10, -2 }, { 4, 10, -2 }, { -2, 10, -1 }, { -926, 10, -2 }, { -135, 10, -2 }, { 116, 10, -2 }, { -208, 10, -2 }, { 59, 10, -2 }, { -96, 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 { 1413314, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3797, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 111, 102, 52, 49, 115, 104, 9, 31, 105, 28, 27, 36, 56, 50, 120, 72, 14, 19, 59, 95, 6, 122, 26, 60, 98, 78, 20, 67, 99, 82, 103, 55, 71, 62, 64, 48, 58, 93, 84, 32, 116, 29, 113, 57, 119, 91, 16, 40, 3, 70, 46, 112, 23, 90, 86, 89, 2, 109, 47, 110, 87, 41, 97, 101, 66, 69, 30, 51, 21, 13, 118, 54, 33, 45, 108, 63, 7, 35, 42, 83, 92, 8, 73, 114, 34, 121, 106, 11, 38, 76, 44, 81, 22, 77, 10, 96, 85, 117, 75, 17, 24, 107, 80, 39, 37, 68, 88, 53, 74, 79, 15, 25, 100, 12, 18, 61, 43, 65, 94, 5, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.18", "10 -0.36", "11 -0.85", "12 -0.49", "13 -0.57", "14 0.42", "17 0.36", "19 0.57", "2 1.45", "20 -0.01", "21 -0.15", "22 -0.15", "23 0.44", "24 -0.15", "25 -0.15", "26 0.18", "27 0.17", "28 -0.11", "29 0.05", "3 -0.08", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.08", "35 1.3", "4 -0.34", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.34", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.34", "7 -0.65", "8 -0.65", "9 -0.57" } }, { 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 { 92, 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 { "9", "1 10 acceptor", "1 12 donor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "5 3 13 23 27 28 rings", "6 11 14 15 16 17 18 rings", "6 20 21 22 24 25 26 rings", "6 29 30 31 32 33 34 rings" } } }, count { heavy-atom 35, 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 5 } } }