PC-Compounds ::= { { id { id cid 60769 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 14, 15, 19, 21, 20, 22, 14, 15, 16, 17, 18, 43, 8, 9, 12, 13, 10, 27, 28, 11, 29, 30, 11, 31, 32, 33, 34, 14, 35, 36, 15, 37, 38, 17, 39, 40, 41, 42, 19, 44, 45, 20, 46, 47, 48, 22, 23, 24, 25, 49, 26, 50, 26, 51, 52 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 19, above 3, top 18, bottom 20, below 46, 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, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 27045, 10, -4 }, { 2946, 10, -3 }, { -42986, 10, -4 }, { -4883, 10, -3 }, { 28265, 10, -4 }, { -9001, 10, -4 }, { 55774, 10, -4 }, { 69429, 10, -4 }, { 60033, 10, -4 }, { 78729, 10, -4 }, { 72751, 10, -4 }, { 46912, 10, -4 }, { 48359, 10, -4 }, { 33262, 10, -4 }, { 34607, 10, -4 }, { 15027, 10, -4 }, { 4107, 10, -4 }, { -19531, 10, -4 }, { -33253, 10, -4 }, { -36227, 10, -4 }, { -55761, 10, -4 }, { -58589, 10, -4 }, { -66167, 10, -4 }, { -71812, 10, -4 }, { -79393, 10, -4 }, { -8221, 10, -3 }, { 73189, 10, -4 }, { 69094, 10, -4 }, { 524, 10, -2 }, { 62407, 10, -4 }, { 88943, 10, -4 }, { 79156, 10, -4 }, { 70394, 10, -4 }, { 79739, 10, -4 }, { 45378, 10, -4 }, { 51635, 10, -4 }, { 54004, 10, -4 }, { 46998, 10, -4 }, { 14491, 10, -4 }, { 13577, 10, -4 }, { 4611, 10, -4 }, { 5799, 10, -4 }, { -933, 10, -3 }, { -19257, 10, -4 }, { -18038, 10, -4 }, { -33868, 10, -4 }, { -28733, 10, -4 }, { -36563, 10, -4 }, { -64058, 10, -4 }, { -74099, 10, -4 }, { -87509, 10, -4 }, { -92516, 10, -4 } }, y { { 21558, 10, -4 }, { -19698, 10, -4 }, { -8752, 10, -4 }, { 13654, 10, -4 }, { 143, 10, -3 }, { 308, 10, -4 }, { 305, 10, -4 }, { -2342, 10, -4 }, { 7556, 10, -4 }, { -6025, 10, -4 }, { 439, 10, -4 }, { 8815, 10, -4 }, { -12802, 10, -4 }, { 1142, 10, -3 }, { -10718, 10, -4 }, { 3612, 10, -4 }, { -1712, 10, -4 }, { -5083, 10, -4 }, { -2913, 10, -4 }, { 11911, 10, -4 }, { -5034, 10, -4 }, { 5758, 10, -4 }, { -12487, 10, -4 }, { 8833, 10, -4 }, { -9321, 10, -4 }, { 129, 10, -3 }, { 6759, 10, -4 }, { -10203, 10, -4 }, { 7491, 10, -4 }, { 18057, 10, -4 }, { -2563, 10, -4 }, { -16904, 10, -4 }, { -7263, 10, -4 }, { 7448, 10, -4 }, { 3911, 10, -4 }, { 18518, 10, -4 }, { -19212, 10, -4 }, { -18452, 10, -4 }, { -1291, 10, -4 }, { 14348, 10, -4 }, { 3429, 10, -4 }, { -12384, 10, -4 }, { -4183, 10, -4 }, { -394, 10, -4 }, { -15834, 10, -4 }, { -8179, 10, -4 }, { 16807, 10, -4 }, { 17227, 10, -4 }, { -20821, 10, -4 }, { 17135, 10, -4 }, { -15152, 10, -4 }, { 3707, 10, -4 } }, z { { -10494, 10, -4 }, { 11206, 10, -4 }, { -7124, 10, -4 }, { 10029, 10, -4 }, { 132, 10, -3 }, { 3934, 10, -4 }, { -4163, 10, -4 }, { -10724, 10, -4 }, { 8721, 10, -4 }, { 802, 10, -4 }, { 13286, 10, -4 }, { -13165, 10, -4 }, { -1445, 10, -4 }, { -7227, 10, -4 }, { 4497, 10, -4 }, { 7057, 10, -4 }, { -2105, 10, -4 }, { -4561, 10, -4 }, { 1645, 10, -4 }, { 3477, 10, -4 }, { -386, 10, -3 }, { 4541, 10, -4 }, { -9408, 10, -4 }, { 7752, 10, -4 }, { -63, 10, -2 }, { 2311, 10, -4 }, { -15574, 10, -4 }, { -18339, 10, -4 }, { 16563, 10, -4 }, { 6583, 10, -4 }, { -1074, 10, -4 }, { 2068, 10, -4 }, { 20719, 10, -4 }, { 17965, 10, -4 }, { -22861, 10, -4 }, { -15133, 10, -4 }, { 5425, 10, -4 }, { -10755, 10, -4 }, { 16856, 10, -4 }, { 8786, 10, -4 }, { -11782, 10, -4 }, { -4006, 10, -4 }, { 13082, 10, -4 }, { -14486, 10, -4 }, { -6206, 10, -4 }, { 11276, 10, -4 }, { 9772, 10, -4 }, { -6123, 10, -4 }, { -16054, 10, -4 }, { 14379, 10, -4 }, { -10556, 10, -4 }, { 4745, 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 "0000ED6100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 619829, 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 { 50797, 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 { "10 15 16272206405453742596", "10162869 55 18187078494784537879", "10299344 5 18411982455605365679", "11315181 36 17203611493758249747", "11524674 6 15936413355908850299", "12089408 11 18342458144631003749", "12166972 35 18273216417390037017", "12236239 1 18343584031642394995", "12516196 113 17918273151563076280", "13533116 47 18187642475440439563", "13835254 42 18270964514982563096", "13885169 127 17775569719712045745", "14118638 360 18114740430354117257", "14123256 10 18410011039936251699", "14170010 4 18113336423400261060", "14251764 18 18410572881629887627", "14251764 46 18259985976449630226", "14933364 13 17561081410332859433", "15183329 4 18260832600376540052", "15419008 47 15697998513984327883", "1577012 14 18340485569932734443", "15840311 113 18131068269234234416", "15849732 13 17703789228010202364", "16120349 18 18338232765197617004", "18608769 82 16845569842413448399", "20771845 171 14117528675371907628", "21150785 3 18202565081327263627", "21315759 40 18409169913366903877", "21315763 28 18131350800160554616", "23522609 53 18198651924399242849", "249057 25 18341063968462403009", "249057 3 18113338643133520487", "3004659 81 18342738524507267601", "335352 9 18186526510446911246", "4073 2 17968101987615334618", "4325135 7 18411419510268450895", "4339292 15 16486680481954785239", "5758199 1 18408603656078019122", "59755656 520 17458343078763434011" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50163, 10, -2 }, { 2804, 10, -2 }, { 14, 10, -1 }, { 11, 10, -1 }, { 1731, 10, -2 }, { 7, 10, -2 }, { 4, 10, -2 }, { -218, 10, -2 }, { -55, 10, -2 }, { 2, 10, -1 }, { 4, 10, -2 }, { -116, 10, -2 }, { 1, 10, -1 }, { -156, 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 { 1072276, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2777, 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, 83, 80, 106, 121, 127, 82, 62, 101, 74, 94, 3, 141, 125, 133, 18, 107, 70, 115, 78, 45, 12, 5, 63, 21, 93, 57, 40, 136, 144, 137, 81, 16, 46, 117, 150, 7, 129, 72, 138, 47, 6, 131, 86, 119, 76, 151, 147, 10, 96, 90, 39, 97, 143, 145, 37, 53, 11, 34, 20, 113, 65, 60, 23, 2, 15, 87, 118, 153, 100, 4, 22, 24, 104, 128, 146, 67, 149, 59, 36, 142, 111, 84, 92, 103, 124, 110, 99, 31, 77, 8, 32, 135, 102, 109, 55, 126, 56, 14, 75, 95, 13, 71, 116, 44, 58, 73, 38, 49, 54, 132, 134, 88, 51, 25, 108, 48, 91, 19, 35, 98, 9, 105, 85, 66, 41, 89, 114, 140, 123, 139, 28, 61, 29, 112, 52, 17, 152, 69, 42, 130, 122, 148, 64, 43, 33, 68, 27, 30, 79, 26, 120, 50 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.57", "12 0.06", "13 0.06", "14 0.57", "15 0.57", "16 0.3", "17 0.27", "18 0.27", "19 0.28", "2 -0.57", "20 0.28", "21 0.08", "22 0.08", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.36", "4 -0.36", "43 0.36", "49 0.15", "5 -0.42", "50 0.15", "51 0.15", "52 0.15", "6 -0.9" } }, { 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 { 72, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "1 6 donor", "5 7 8 9 10 11 rings", "6 21 22 23 24 25 26 rings", "6 3 4 19 20 21 22 rings", "6 5 7 12 13 14 15 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 1 } } }