PC-Compounds ::= { { id { id cid 5309754 }, 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, 55, 56, 57 }, element { s, o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 26, 27, 27, 28, 28, 29, 29, 31, 31, 31, 32, 32, 32 }, aid2 { 2, 3, 8, 16, 15, 25, 26, 31, 30, 32, 11, 13, 15, 24, 41, 20, 25, 48, 12, 15, 33, 14, 34, 35, 14, 36, 37, 38, 39, 17, 19, 18, 40, 20, 21, 22, 42, 22, 23, 43, 44, 45, 25, 46, 47, 26, 27, 28, 29, 49, 30, 50, 30, 51, 52, 53, 54, 55, 56, 57 }, order { double, double, single, single, 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, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 8, top 12, bottom 15, below 33, 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, 53, 54, 55, 56, 57 }, conformers { { x { { -7508, 10, -4 }, { 2045, 10, -4 }, { -10387, 10, -4 }, { 22218, 10, -4 }, { -81407, 10, -4 }, { 32508, 10, -4 }, { 77308, 10, -4 }, { -2853, 10, -4 }, { 22979, 10, -4 }, { -58658, 10, -4 }, { 2063, 10, -4 }, { -4392, 10, -4 }, { -12087, 10, -4 }, { -7805, 10, -4 }, { 16889, 10, -4 }, { -2256, 10, -3 }, { -34564, 10, -4 }, { -46645, 10, -4 }, { -22575, 10, -4 }, { -46574, 10, -4 }, { -59768, 10, -4 }, { -34584, 10, -4 }, { -70155, 10, -4 }, { 36815, 10, -4 }, { -708, 10, -2 }, { 41221, 10, -4 }, { 4572, 10, -3 }, { 54889, 10, -4 }, { 59388, 10, -4 }, { 63972, 10, -4 }, { 29279, 10, -4 }, { 86028, 10, -4 }, { -574, 10, -4 }, { 1909, 10, -4 }, { -13675, 10, -4 }, { -10959, 10, -4 }, { -2253, 10, -3 }, { 1038, 10, -4 }, { -15669, 10, -4 }, { -34699, 10, -4 }, { 16984, 10, -4 }, { -13372, 10, -4 }, { -58574, 10, -4 }, { -63164, 10, -4 }, { -3447, 10, -3 }, { -80038, 10, -4 }, { -67831, 10, -4 }, { -58404, 10, -4 }, { 42991, 10, -4 }, { 58478, 10, -4 }, { 65898, 10, -4 }, { 38199, 10, -4 }, { 24918, 10, -4 }, { 21927, 10, -4 }, { 8554, 10, -3 }, { 96248, 10, -4 }, { 84208, 10, -4 } }, y { { -1721, 10, -4 }, { 9118, 10, -4 }, { -6668, 10, -4 }, { -24273, 10, -4 }, { 1213, 10, -3 }, { 24308, 10, -4 }, { 8089, 10, -4 }, { -14832, 10, -4 }, { -1314, 10, -4 }, { 14255, 10, -4 }, { -1191, 10, -3 }, { -22376, 10, -4 }, { -26486, 10, -4 }, { -33777, 10, -4 }, { -13402, 10, -4 }, { 2886, 10, -4 }, { -272, 10, -3 }, { 917, 10, -4 }, { 12285, 10, -4 }, { 1032, 10, -3 }, { -4242, 10, -4 }, { 16079, 10, -4 }, { -4719, 10, -4 }, { 1202, 10, -4 }, { 8117, 10, -4 }, { 13957, 10, -4 }, { -9287, 10, -4 }, { 16286, 10, -4 }, { -6958, 10, -4 }, { 5829, 10, -4 }, { 31963, 10, -4 }, { -3059, 10, -4 }, { -1947, 10, -4 }, { -25614, 10, -4 }, { -18326, 10, -4 }, { -32825, 10, -4 }, { -23599, 10, -4 }, { -39947, 10, -4 }, { -40286, 10, -4 }, { -9849, 10, -4 }, { 6783, 10, -4 }, { 16893, 10, -4 }, { -14278, 10, -4 }, { 2418, 10, -4 }, { 23457, 10, -4 }, { -6731, 10, -4 }, { -12817, 10, -4 }, { 2209, 10, -3 }, { -1944, 10, -3 }, { 26245, 10, -4 }, { -15519, 10, -4 }, { 37011, 10, -4 }, { 25617, 10, -4 }, { 3954, 10, -3 }, { -6931, 10, -4 }, { 547, 10, -4 }, { -10849, 10, -4 } }, z { { 1558, 10, -3 }, { 1377, 10, -3 }, { 28969, 10, -4 }, { -9152, 10, -4 }, { -12414, 10, -4 }, { 2322, 10, -4 }, { 2046, 10, -4 }, { 5801, 10, -4 }, { -4057, 10, -4 }, { -1004, 10, -3 }, { -7949, 10, -4 }, { -16963, 10, -4 }, { 5113, 10, -4 }, { -7513, 10, -4 }, { -7179, 10, -4 }, { 8018, 10, -4 }, { 12405, 10, -4 }, { 6364, 10, -4 }, { -2287, 10, -4 }, { -4017, 10, -4 }, { 11525, 10, -4 }, { -828, 10, -3 }, { 42, 10, -3 }, { -2475, 10, -4 }, { -7625, 10, -4 }, { 671, 10, -4 }, { -4144, 10, -4 }, { 2194, 10, -4 }, { -2622, 10, -4 }, { 547, 10, -4 }, { -9267, 10, -4 }, { 237, 10, -4 }, { -1156, 10, -3 }, { -25303, 10, -4 }, { -2119, 10, -3 }, { 13949, 10, -4 }, { 4036, 10, -4 }, { -5552, 10, -4 }, { -11442, 10, -4 }, { 20611, 10, -4 }, { -2626, 10, -4 }, { -576, 10, -3 }, { 15766, 10, -4 }, { 19552, 10, -4 }, { -16258, 10, -4 }, { 4698, 10, -4 }, { -6609, 10, -4 }, { -16503, 10, -4 }, { -6597, 10, -4 }, { 4676, 10, -4 }, { -4038, 10, -4 }, { -1311, 10, -3 }, { -17046, 10, -4 }, { -6422, 10, -4 }, { -9997, 10, -4 }, { 1803, 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 "0051053A00000008" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 974818, 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 { 60944, 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 18260830423730175008", "10835480 77 18336824175112437613", "11186622 174 18342178822303853278", "11578080 2 17558253591545176744", "12107698 1 18113619001740831824", "12128747 34 17386565756989762154", "12236239 1 16845579673435118609", "12516196 113 8646767794289725229", "12596602 18 14129639790448624101", "12838862 33 18200864141846302568", "13150687 139 18411700959011783959", "13402501 40 18333732407547810164", "13533116 47 16988567849714407294", "13583140 156 18114475529983568290", "13673619 4 11239994551296357243", "13911987 19 18131915944779103579", "14117953 113 18411703179784085324", "14725015 67 18187918465544056864", "14767858 380 17275102817110518571", "14856354 85 15913323611868141045", "15131766 46 17171820360439874148", "15142383 8 18113056043972435812", "15183329 4 18040433274518673400", "15849732 13 18260548926830274396", "17492 54 17703787007744328991", "19319366 153 17846492596133419911", "20157964 124 18341614785137981230", "20554085 129 17095525063255484795", "20567600 254 18334292063434888343", "20715895 44 18413672422056626948", "21133410 90 17346032402217886160", "21344244 246 18059576836740851910", "21403212 168 18408599254453828778", "21521721 280 18201722855889911747", "23227448 37 18339083807980865982", "23559900 14 17774437304535020456", "249057 3 18413109489747356972", "2838139 119 18335699468414984925", "335352 9 18343587348449119044", "3633792 109 18130512924960564386", "4258327 124 18265064694263745700", "4325135 7 18202281403464716935", "484989 97 17916865862579212855", "54039377 194 12035990376125643608", "57527293 21 17684122383830886627", "6371009 1 18343588434095241136", "6669772 16 18334576811140515795" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61224, 10, -2 }, { 2046, 10, -2 }, { 274, 10, -2 }, { 142, 10, -2 }, { 521, 10, -2 }, { 74, 10, -2 }, { -58, 10, -2 }, { -834, 10, -2 }, { 246, 10, -2 }, { 97, 10, -2 }, { 103, 10, -2 }, { -141, 10, -2 }, { 27, 10, -2 }, { 12, 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 { 1309167, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3407, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 8, 242, 199, 221, 78, 179, 184, 159, 72, 96, 15, 172, 130, 65, 49, 93, 88, 118, 160, 76, 120, 191, 238, 80, 42, 177, 228, 146, 68, 144, 75, 17, 136, 201, 158, 19, 60, 38, 125, 112, 187, 106, 100, 205, 87, 195, 110, 145, 202, 162, 135, 173, 234, 209, 168, 58, 182, 113, 214, 107, 43, 71, 74, 34, 217, 229, 203, 61, 215, 189, 16, 5, 170, 67, 141, 149, 69, 108, 11, 35, 92, 133, 4, 222, 155, 216, 208, 86, 14, 124, 235, 223, 232, 66, 147, 206, 102, 163, 20, 161, 95, 233, 115, 154, 7, 196, 204, 83, 105, 94, 101, 50, 31, 55, 138, 25, 29, 213, 89, 37, 45, 200, 62, 46, 126, 48, 134, 13, 140, 143, 54, 227, 36, 188, 10, 22, 175, 237, 231, 117, 171, 137, 119, 166, 99, 28, 44, 174, 180, 152, 224, 39, 167, 230, 181, 77, 185, 122, 32, 178, 211, 98, 218, 24, 64, 226, 26, 85, 70, 9, 240, 12, 225, 21, 220, 90, 23, 194, 148, 97, 236, 128, 132, 123, 18, 151, 2, 30, 183, 91, 150, 79, 47, 6, 142, 33, 53, 109, 198, 190, 41, 197, 207, 1, 129, 121, 57, 186, 239, 131, 84, 127, 59, 165, 169, 116, 210, 52, 176, 212, 111, 82, 56, 27, 3, 139, 73, 103, 193, 219, 81, 114, 156, 241, 157, 104, 164, 51, 192, 63, 40, 153 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 1.45", "10 -0.55", "11 0.42", "13 0.36", "15 0.57", "16 -0.01", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.65", "20 0.12", "21 0.14", "22 -0.15", "23 0.06", "24 0.12", "25 0.57", "26 0.08", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 0.08", "31 0.28", "32 0.28", "4 -0.57", "40 0.15", "41 0.37", "42 0.15", "45 0.15", "48 0.37", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "6 -0.36", "7 -0.36", "8 -0.85", "9 -0.55" } }, { 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 { 86, 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 { "12", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "5 8 11 12 13 14 rings", "6 10 18 20 21 23 25 rings", "6 16 17 18 19 20 22 rings", "6 24 26 27 28 29 30 rings" } } }, count { heavy-atom 32, 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 4 } } }