PC-Compounds ::= { { id { id cid 9584035 }, 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 }, element { s, s, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 7, 8, 8, 8, 9, 9, 10, 11, 11, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23 }, aid2 { 9, 12, 19, 23, 13, 6, 7, 13, 6, 12, 20, 10, 12, 13, 10, 11, 24, 14, 15, 16, 25, 17, 26, 18, 27, 18, 28, 29, 20, 21, 30, 22, 31, 23, 32, 33 }, order { single, single, single, single, double, single, single, single, double, single, double, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single } }, stereo { planar { left 7, ltop -1, lbottom 4, right 20, rtop 19, rbottom 30, parity same, type planar } }, 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 }, conformers { { x { { -23456, 10, -4 }, { 62801, 10, -4 }, { 7449, 10, -4 }, { 16332, 10, -4 }, { 3284, 10, -4 }, { 14779, 10, -4 }, { 28975, 10, -4 }, { -7039, 10, -4 }, { -29841, 10, -4 }, { -1994, 10, -3 }, { -44143, 10, -4 }, { -7475, 10, -4 }, { 5988, 10, -4 }, { -50253, 10, -4 }, { -51826, 10, -4 }, { -64068, 10, -4 }, { -65641, 10, -4 }, { -71761, 10, -4 }, { 51967, 10, -4 }, { 37833, 10, -4 }, { 57965, 10, -4 }, { 7205, 10, -3 }, { 76022, 10, -4 }, { -21863, 10, -4 }, { -44403, 10, -4 }, { -47212, 10, -4 }, { -68835, 10, -4 }, { -71635, 10, -4 }, { -82517, 10, -4 }, { 35261, 10, -4 }, { 5277, 10, -3 }, { 7892, 10, -3 }, { 86057, 10, -4 } }, y { { -16951, 10, -4 }, { -11875, 10, -4 }, { 21004, 10, -4 }, { -356, 10, -4 }, { -19116, 10, -4 }, { -13989, 10, -4 }, { 4505, 10, -4 }, { 2636, 10, -4 }, { -1157, 10, -4 }, { 843, 10, -3 }, { 498, 10, -4 }, { -11025, 10, -4 }, { 8863, 10, -4 }, { 147, 10, -4 }, { 2451, 10, -4 }, { 1755, 10, -4 }, { 4058, 10, -4 }, { 371, 10, -3 }, { -362, 10, -4 }, { -3729, 10, -4 }, { 11175, 10, -4 }, { 10652, 10, -4 }, { -1324, 10, -4 }, { 19029, 10, -4 }, { -1358, 10, -4 }, { 276, 10, -3 }, { 1486, 10, -4 }, { 5583, 10, -4 }, { 4963, 10, -4 }, { -13633, 10, -4 }, { 19677, 10, -4 }, { 18654, 10, -4 }, { -4382, 10, -4 } }, z { { 2183, 10, -4 }, { -7767, 10, -4 }, { 565, 10, -4 }, { 3183, 10, -4 }, { 4127, 10, -4 }, { 4385, 10, -4 }, { 3539, 10, -4 }, { 1378, 10, -4 }, { 258, 10, -4 }, { -15, 10, -4 }, { -829, 10, -4 }, { 2655, 10, -4 }, { 1631, 10, -4 }, { -13358, 10, -4 }, { 10642, 10, -4 }, { -14417, 10, -4 }, { 9581, 10, -4 }, { -2949, 10, -4 }, { -1526, 10, -4 }, { -1065, 10, -4 }, { 2497, 10, -4 }, { 413, 10, -4 }, { -5112, 10, -4 }, { -1153, 10, -4 }, { -22401, 10, -4 }, { 20485, 10, -4 }, { -24172, 10, -4 }, { 18509, 10, -4 }, { -3774, 10, -4 }, { -5275, 10, -4 }, { 6733, 10, -4 }, { 2844, 10, -4 }, { -7718, 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 "00923DA300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 624591, 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 { 30534, 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 17240482519929309994", "10299344 5 17346599668633927836", "10319688 140 18267304219225344698", "106641 1 13334743435774345677", "10835480 77 18270678800914933008", "10968037 39 18410855469187601391", "11315181 36 16271928233844738403", "11524674 6 13110957639382116261", "12011746 2 18408319982246363925", "12091667 2 16877943850154985555", "12166972 35 14117794743176996922", "12236239 1 17704071789729507753", "12516196 113 17060337422928701040", "12838862 33 18335966632360224432", "13288520 33 15985100826019190317", "13533116 47 18059575742373328466", "13668630 136 14764352643665063332", "13885169 127 15913333463594527513", "13914758 101 16200160871488601827", "14123256 10 18334857207921386716", "14251764 18 17703791418253495424", "14251764 46 18410856555344828793", "14933364 13 15936410039497784268", "15048467 5 15647051560136785638", "15183329 4 18201999915255301782", "15198563 99 18263082124191090156", "15419008 47 17749382672411389436", "15461852 350 15647049400792135355", "15849732 13 17894914039862973830", "18006028 8 17917993871462509224", "18681886 176 17561071541041448971", "19489759 90 15410898457587833387", "20281389 69 17822006506436454300", "20735858 18 9223231849349237164", "21150785 3 17703788136893200319", "21236236 1 18341615863011580049", "21267235 1 18342176704937301431", "21521721 280 18412546535256356120", "221357 26 18202563969606227152", "2215653 11 18201720669846327902", "22224240 67 11530484441223367256", "23035841 295 17632576041564138471", "23198884 109 17561084709216006171", "23402539 116 16917347031000578217", "23536379 177 16558752303958392635", "23559900 14 18200024174422453880", "23569943 247 17986396581207268486", "23576562 1 18115580595404679693", "3004659 81 18335422353684543754", "3009799 131 18410291415211495540", "335352 9 18410293635456198333", "3545911 37 18260830397069061642", "4073 2 18263085564960306402", "4325135 7 18060420210083938908", "4339292 15 17241052132453616323", "4340502 62 16008745806094139850", "4463277 17 18410576179948532168", "5758199 1 18411984650449568963", "59755656 215 18335139761309681902", "59755656 520 18411412929973034255", "6081469 158 18113902625123961022", "6669772 16 18409451345336991279" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45523, 10, -2 }, { 2185, 10, -2 }, { 144, 10, -2 }, { 95, 10, -2 }, { 1209, 10, -2 }, { 22, 10, -2 }, { 18, 10, -2 }, { -333, 10, -2 }, { 392, 10, -2 }, { 97, 10, -2 }, { -13, 10, -2 }, { -128, 10, -2 }, { 3, 10, -2 }, { 33, 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 { 988411, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2508, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 16, 2, 14, 10, 12, 17, 4, 7, 6, 5, 15, 3, 9, 8, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.08", "10 -0.15", "11 0.05", "12 0.17", "13 0.72", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.05", "2 -0.08", "20 0.47", "21 -0.15", "22 -0.15", "23 -0.11", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.06", "31 0.15", "32 0.15", "33 0.15", "4 0.06", "5 -0.13", "6 -0.06", "7 -0.51", "8 -0.09", "9 -0.01" } }, { 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 { 3, 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 { "6", "1 3 acceptor", "1 7 acceptor", "5 1 8 9 10 12 rings", "5 2 19 21 22 23 rings", "6 11 14 15 16 17 18 rings", "6 4 5 6 8 12 13 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }