PC-Compounds ::= { { id { id cid 24415312 }, 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 }, element { cl, s, 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, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 19, 20, 20, 20, 21, 21, 22, 22, 24, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 32, 32, 32, 33 }, aid2 { 27, 14, 18, 10, 20, 11, 32, 23, 15, 18, 23, 26, 44, 31, 12, 13, 16, 11, 17, 12, 34, 17, 35, 15, 21, 22, 19, 36, 37, 19, 31, 23, 38, 39, 24, 40, 25, 41, 25, 42, 43, 27, 28, 29, 30, 45, 33, 46, 33, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, triple, double, single, single, double, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 16, ltop 9, lbottom 36, right 19, rtop 18, rbottom 31, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 74919, 10, -4 }, { -56966, 10, -4 }, { 26842, 10, -4 }, { 7201, 10, -4 }, { 46141, 10, -4 }, { -55881, 10, -4 }, { 56704, 10, -4 }, { -27863, 10, -4 }, { -12188, 10, -4 }, { 14013, 10, -4 }, { 4156, 10, -4 }, { -8945, 10, -4 }, { -2332, 10, -4 }, { -71062, 10, -4 }, { -68569, 10, -4 }, { -25993, 10, -4 }, { 10768, 10, -4 }, { -48981, 10, -4 }, { -35648, 10, -4 }, { 36911, 10, -4 }, { -83435, 10, -4 }, { -78841, 10, -4 }, { 47015, 10, -4 }, { -93429, 10, -4 }, { -91182, 10, -4 }, { 67746, 10, -4 }, { 76746, 10, -4 }, { 69526, 10, -4 }, { 87528, 10, -4 }, { 80307, 10, -4 }, { -31068, 10, -4 }, { -3446, 10, -4 }, { 89308, 10, -4 }, { -17009, 10, -4 }, { -471, 10, -3 }, { -28373, 10, -4 }, { 18313, 10, -4 }, { 42145, 10, -4 }, { 32752, 10, -4 }, { -8526, 10, -3 }, { -77193, 10, -4 }, { -103079, 10, -4 }, { -99073, 10, -4 }, { 55947, 10, -4 }, { 63074, 10, -4 }, { 94632, 10, -4 }, { 81708, 10, -4 }, { 767, 10, -4 }, { -7443, 10, -4 }, { -11241, 10, -4 }, { 97703, 10, -4 } }, y { { -8407, 10, -4 }, { -12053, 10, -4 }, { 18516, 10, -4 }, { 37331, 10, -4 }, { 3535, 10, -4 }, { -1399, 10, -4 }, { -4, 10, -4 }, { 6089, 10, -4 }, { 6382, 10, -4 }, { 1462, 10, -3 }, { 2406, 10, -3 }, { 19942, 10, -4 }, { -3059, 10, -4 }, { -13132, 10, -4 }, { -684, 10, -3 }, { 2041, 10, -4 }, { 106, 10, -3 }, { -3545, 10, -4 }, { 562, 10, -4 }, { 13417, 10, -4 }, { -19117, 10, -4 }, { -654, 10, -3 }, { 5105, 10, -4 }, { -1868, 10, -3 }, { -12478, 10, -4 }, { -8186, 10, -4 }, { -1263, 10, -3 }, { -11797, 10, -4 }, { -20683, 10, -4 }, { -19852, 10, -4 }, { 3701, 10, -4 }, { 46332, 10, -4 }, { -24293, 10, -4 }, { 26835, 10, -4 }, { -13663, 10, -4 }, { -39, 10, -4 }, { -6409, 10, -4 }, { 22017, 10, -4 }, { 7514, 10, -4 }, { -23977, 10, -4 }, { -1722, 10, -4 }, { -23252, 10, -4 }, { -12235, 10, -4 }, { 2297, 10, -4 }, { -8825, 10, -4 }, { -24231, 10, -4 }, { -22674, 10, -4 }, { 5644, 10, -3 }, { 4464, 10, -3 }, { 46087, 10, -4 }, { -30564, 10, -4 } }, z { { 28537, 10, -4 }, { -14196, 10, -4 }, { -403, 10, -3 }, { 1677, 10, -4 }, { -15131, 10, -4 }, { 9268, 10, -4 }, { 5572, 10, -4 }, { -28336, 10, -4 }, { 3274, 10, -4 }, { -1619, 10, -4 }, { 1257, 10, -4 }, { 3702, 10, -4 }, { 397, 10, -4 }, { -4325, 10, -4 }, { 791, 10, -3 }, { 5863, 10, -4 }, { -2051, 10, -4 }, { -169, 10, -3 }, { -3934, 10, -4 }, { 4691, 10, -4 }, { -7199, 10, -4 }, { 17591, 10, -4 }, { -2997, 10, -4 }, { 2555, 10, -4 }, { 14796, 10, -4 }, { 2197, 10, -4 }, { 11884, 10, -4 }, { -11158, 10, -4 }, { 8214, 10, -4 }, { -14827, 10, -4 }, { -1744, 10, -3 }, { 4689, 10, -4 }, { -5141, 10, -4 }, { 5996, 10, -4 }, { 14, 10, -4 }, { 16266, 10, -4 }, { -4367, 10, -4 }, { 9019, 10, -4 }, { 12955, 10, -4 }, { -16734, 10, -4 }, { 27187, 10, -4 }, { 531, 10, -4 }, { 22261, 10, -4 }, { 15458, 10, -4 }, { -1929, 10, -3 }, { 15637, 10, -4 }, { -25222, 10, -4 }, { 4611, 10, -4 }, { 14746, 10, -4 }, { -3004, 10, -4 }, { -8, 10, -1 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "01748C5000000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1124368, 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 { 50832, 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 { "10411042 1 18411983555022749504", "10533779 47 16486703489351206582", "10625338 86 13182746914154988131", "10930396 42 14692569906048881835", "11135926 11 18131063810594094863", "11297750 10 18409439302190846188", "11386260 185 15502665931356701454", "11411753 29 18260822704830913348", "11476731 38 18410018763194922196", "11578821 258 9727365610836268915", "12013929 2 18186517723376301147", "12166972 35 17967254200374741004", "12236239 1 17560246950676640625", "12758862 56 18410571816720540083", "12838862 33 14907903752643504969", "13150687 139 12757149060838556664", "13248334 5 18051975015231769200", "13673619 4 18114178657797164005", "13782708 43 18042402594490841121", "14026016 60 15936678273976941986", "14202775 3 18263648528268797147", "150020 25 15213024872811313643", "15183329 4 15357977820766438916", "15198563 99 16370994201574409591", "15350500 55 11240002256472681519", "15419008 145 17917438597232916001", "15461852 350 14707211028754468387", "15685185 35 8430305827727711587", "16991971 28 18408042918106458954", "1754908 1 16845290557427381875", "1754911 235 12468638330749657259", "1818759 1 18410015433598507994", "19301679 30 18272658909323391460", "19302320 297 13686289193987508434", "19841028 212 18335984255022315176", "20105231 36 17168147871433389563", "2026 5 18334573487162960394", "20771845 65 18410577305985162716", "20982279 24 18114479876232431450", "21130935 74 18057039332008626995", "21267235 1 18410014329696616616", "21365058 113 17531248404698362221", "21781051 124 17749112209798819074", "21792961 116 18334287627055555261", "21927370 108 18411985736992489897", "23576562 1 12468940735386870299", "25242607 90 18272081712688902410", "306946 40 13542471913369758763", "3383291 50 18410852157916347586", "3986486 107 14057000486968592974", "406291 66 18411138034627056242", "4169191 19 9799699203513611019", "4403749 210 10303803307464727037", "45377200 153 15647628877700227921", "5219985 9 18413674620853724280", "54039377 194 18408888425573811462", "5470011 282 17240491333782671222", "57527293 21 17131258177931752948", "9953998 17 15770051731281859607" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65229, 10, -2 }, { 335, 10, -1 }, { 314, 10, -2 }, { 177, 10, -2 }, { 439, 10, -2 }, { 402, 10, -2 }, { 9, 10, -2 }, { -367, 10, -1 }, { 818, 10, -2 }, { 195, 10, -2 }, { 1, 10, -1 }, { 67, 10, -2 }, { -56, 10, -2 }, { 36, 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 { 1402756, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3599, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 6, 72, 95, 19, 42, 5, 38, 83, 25, 22, 98, 66, 57, 43, 35, 17, 70, 80, 58, 14, 73, 20, 68, 48, 65, 10, 88, 94, 60, 51, 67, 93, 82, 53, 21, 99, 63, 87, 15, 50, 39, 62, 56, 61, 36, 96, 8, 9, 13, 76, 92, 97, 69, 41, 27, 47, 79, 74, 78, 31, 49, 7, 18, 64, 33, 44, 59, 4, 75, 29, 24, 26, 89, 30, 12, 40, 71, 28, 85, 37, 16, 54, 90, 81, 34, 86, 84, 45, 23, 52, 55, 3, 77, 91, 1, 46, 2, 32, 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 { "46", "1 -0.18", "10 0.08", "11 0.08", "12 -0.15", "13 -0.15", "14 0.04", "15 0.23", "16 -0.18", "17 -0.15", "18 0.33", "19 0.11", "2 -0.08", "20 0.34", "21 -0.15", "22 -0.15", "23 0.57", "24 -0.15", "25 -0.15", "26 0.12", "27 0.18", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.49", "32 0.28", "33 -0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "5 -0.57", "51 0.15", "6 -0.57", "7 -0.55", "8 -0.56", "9 0.03" } }, { 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 { 8, 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 { "10", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "5 2 6 14 15 18 rings", "6 14 15 21 22 24 25 rings", "6 26 27 28 29 30 33 rings", "6 9 10 11 12 13 17 rings" } } }, count { heavy-atom 33, 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 2 } } }