PC-Compounds ::= { { id { id cid 7164999 }, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, element { s, o, o, o, o, o, n, n, n, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 18, 18, 18, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 35, 35, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41 }, aid2 { 2, 3, 7, 20, 17, 19, 25, 13, 15, 14, 16, 19, 17, 18, 49, 19, 31, 53, 27, 28, 57, 25, 62, 63, 14, 17, 42, 43, 44, 16, 45, 46, 47, 48, 21, 25, 50, 23, 24, 22, 51, 52, 26, 27, 29, 54, 30, 55, 28, 32, 56, 34, 33, 58, 33, 59, 37, 38, 35, 60, 61, 36, 64, 36, 65, 66, 39, 67, 40, 68, 41, 69, 41, 70, 71 }, order { double, double, single, single, double, 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, double, single, single, single, single, single, double, single, single, double, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 13, above 7, top 14, bottom 17, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 9, top 25, bottom 21, below 50, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { -41195, 10, -4 }, { -46604, 10, -4 }, { -42768, 10, -4 }, { -7611, 10, -4 }, { 21846, 10, -4 }, { -2583, 10, -3 }, { -24649, 10, -4 }, { 1572, 10, -4 }, { -8891, 10, -4 }, { 21406, 10, -4 }, { 39343, 10, -4 }, { -1024, 10, -3 }, { -16653, 10, -4 }, { -5837, 10, -4 }, { -21409, 10, -4 }, { -6421, 10, -4 }, { -10655, 10, -4 }, { -3067, 10, -4 }, { 15593, 10, -4 }, { -47706, 10, -4 }, { 396, 10, -3 }, { 17613, 10, -4 }, { -48381, 10, -4 }, { -52027, 10, -4 }, { -14361, 10, -4 }, { 20495, 10, -4 }, { 29176, 10, -4 }, { 34334, 10, -4 }, { -53519, 10, -4 }, { -57166, 10, -4 }, { 35115, 10, -4 }, { 12841, 10, -4 }, { -57912, 10, -4 }, { 40929, 10, -4 }, { 19302, 10, -4 }, { 3313, 10, -3 }, { 39133, 10, -4 }, { 44481, 10, -4 }, { 52622, 10, -4 }, { 5797, 10, -3 }, { 6204, 10, -3 }, { -23089, 10, -4 }, { -10403, 10, -4 }, { 1051, 10, -4 }, { -26672, 10, -4 }, { -24341, 10, -4 }, { -3939, 10, -4 }, { -345, 10, -3 }, { -12386, 10, -4 }, { 4037, 10, -4 }, { 5065, 10, -4 }, { -2232, 10, -4 }, { 15409, 10, -4 }, { -45078, 10, -4 }, { -51516, 10, -4 }, { 31232, 10, -4 }, { 49114, 10, -4 }, { -54112, 10, -4 }, { -6058, 10, -3 }, { 2059, 10, -4 }, { -61913, 10, -4 }, { -671, 10, -4 }, { -16759, 10, -4 }, { 51693, 10, -4 }, { 13448, 10, -4 }, { 3794, 10, -3 }, { 31893, 10, -4 }, { 42202, 10, -4 }, { 55793, 10, -4 }, { 65317, 10, -4 }, { 72543, 10, -4 } }, y { { 6637, 10, -4 }, { 14897, 10, -4 }, { -7752, 10, -4 }, { -495, 10, -3 }, { 11393, 10, -4 }, { -399, 10, -2 }, { 10392, 10, -4 }, { 17973, 10, -4 }, { -21191, 10, -4 }, { 29312, 10, -4 }, { -34661, 10, -4 }, { -43954, 10, -4 }, { 955, 10, -4 }, { 7884, 10, -4 }, { 24736, 10, -4 }, { 26765, 10, -4 }, { -8514, 10, -4 }, { -32115, 10, -4 }, { 1904, 10, -3 }, { 12553, 10, -4 }, { -42269, 10, -4 }, { -37791, 10, -4 }, { 3967, 10, -4 }, { 25683, 10, -4 }, { -38796, 10, -4 }, { -30293, 10, -4 }, { -40398, 10, -4 }, { -28422, 10, -4 }, { 8643, 10, -4 }, { 30357, 10, -4 }, { 32848, 10, -4 }, { -24834, 10, -4 }, { 21836, 10, -4 }, { -21336, 10, -4 }, { -17723, 10, -4 }, { -16013, 10, -4 }, { 43348, 10, -4 }, { 25797, 10, -4 }, { 46827, 10, -4 }, { 29276, 10, -4 }, { 39791, 10, -4 }, { -4562, 10, -4 }, { 1317, 10, -3 }, { 526, 10, -4 }, { 30936, 10, -4 }, { 27919, 10, -4 }, { 37186, 10, -4 }, { 24726, 10, -4 }, { -2318, 10, -3 }, { -27877, 10, -4 }, { -51831, 10, -4 }, { -44495, 10, -4 }, { 34945, 10, -4 }, { -6354, 10, -4 }, { 32489, 10, -4 }, { -45756, 10, -4 }, { -34957, 10, -4 }, { 2007, 10, -4 }, { 40632, 10, -4 }, { -26087, 10, -4 }, { 25475, 10, -4 }, { -43171, 10, -4 }, { -48794, 10, -4 }, { -19991, 10, -4 }, { -13485, 10, -4 }, { -10444, 10, -4 }, { 48909, 10, -4 }, { 17567, 10, -4 }, { 55013, 10, -4 }, { 23809, 10, -4 }, { 425, 10, -2 } }, z { { 11208, 10, -4 }, { 21796, 10, -4 }, { 11449, 10, -4 }, { 22036, 10, -4 }, { -8877, 10, -4 }, { 16301, 10, -4 }, { 9079, 10, -4 }, { 144, 10, -4 }, { 5407, 10, -4 }, { 598, 10, -3 }, { -1077, 10, -4 }, { 32677, 10, -4 }, { 782, 10, -4 }, { -7474, 10, -4 }, { 6998, 10, -4 }, { 8765, 10, -4 }, { 10683, 10, -4 }, { 12862, 10, -4 }, { -1503, 10, -4 }, { -41, 10, -2 }, { 376, 10, -3 }, { -619, 10, -4 }, { -14949, 10, -4 }, { -5007, 10, -4 }, { 20569, 10, -4 }, { -12185, 10, -4 }, { 6076, 10, -4 }, { -1228, 10, -3 }, { -27045, 10, -4 }, { -17103, 10, -4 }, { 6693, 10, -4 }, { -22681, 10, -4 }, { -28122, 10, -4 }, { -22387, 10, -4 }, { -32859, 10, -4 }, { -32694, 10, -4 }, { 14903, 10, -4 }, { -816, 10, -4 }, { 1561, 10, -3 }, { -108, 10, -4 }, { 8105, 10, -4 }, { -6126, 10, -4 }, { -15936, 10, -4 }, { -11723, 10, -4 }, { 14324, 10, -4 }, { -3057, 10, -4 }, { 6484, 10, -4 }, { 19121, 10, -4 }, { -3922, 10, -4 }, { 2008, 10, -3 }, { 9058, 10, -4 }, { -503, 10, -3 }, { 11911, 10, -4 }, { -14336, 10, -4 }, { 3436, 10, -4 }, { 15237, 10, -4 }, { 1489, 10, -4 }, { -35623, 10, -4 }, { -17947, 10, -4 }, { -23007, 10, -4 }, { -3754, 10, -3 }, { 35971, 10, -4 }, { 38761, 10, -4 }, { -22264, 10, -4 }, { -40976, 10, -4 }, { -40696, 10, -4 }, { 20801, 10, -4 }, { -7424, 10, -4 }, { 22004, 10, -4 }, { -595, 10, -3 }, { 8655, 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 "006D544700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 941188, 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 { 76235, 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 { "10256941 240 18121498217981638300", "10290309 65 18339365296043536496", "10675989 125 18265326218627132373", "10842077 115 18265912404516648580", "11621639 179 17177701257253236597", "11763715 3 17256796798748237467", "12597179 24 18337385049699686980", "12788726 201 17044051220765057804", "15439362 3 18337944619345346337", "19304671 126 17830420949135506381", "238918 7 17696214851710763230", "4403749 210 17838044164003880712", "45266715 3 18409719656349086061", "5080951 261 17616216593477447824", "6669772 16 18410008853708123591" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 78838, 10, -2 }, { 1283, 10, -2 }, { 799, 10, -2 }, { 297, 10, -2 }, { 569, 10, -2 }, { 214, 10, -2 }, { -136, 10, -2 }, { -1684, 10, -2 }, { -473, 10, -2 }, { -1099, 10, -2 }, { 38, 10, -1 }, { 145, 10, -2 }, { 237, 10, -2 }, { 623, 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 { 1698687, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4328, 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 { 1, 25, 52, 31, 146, 131, 90, 113, 19, 159, 110, 13, 70, 101, 128, 119, 112, 143, 156, 80, 129, 79, 134, 157, 55, 138, 154, 139, 85, 88, 126, 115, 71, 150, 47, 130, 72, 96, 118, 82, 120, 99, 123, 54, 30, 153, 91, 93, 11, 103, 109, 144, 102, 160, 147, 81, 48, 6, 132, 21, 53, 64, 14, 27, 152, 76, 77, 94, 46, 38, 142, 51, 45, 68, 16, 114, 26, 78, 58, 89, 42, 149, 148, 57, 12, 158, 122, 35, 4, 39, 137, 37, 151, 73, 116, 56, 44, 121, 87, 155, 65, 24, 92, 2, 106, 133, 22, 28, 140, 107, 111, 145, 59, 63, 125, 43, 17, 136, 100, 32, 29, 104, 5, 62, 74, 141, 161, 117, 124, 86, 18, 50, 15, 7, 9, 69, 40, 60, 108, 8, 36, 61, 105, 20, 97, 49, 127, 84, 67, 41, 83, 135, 98, 66, 75, 3, 95, 23, 34, 10, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "60", "1 1.45", "10 -0.55", "11 0.03", "12 -0.8", "13 0.42", "14 0.3", "15 0.36", "16 0.3", "17 0.57", "18 0.36", "19 0.69", "2 -0.65", "20 -0.01", "21 0.18", "22 -0.18", "23 -0.15", "24 -0.15", "25 0.57", "27 -0.3", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 0.12", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.57", "40 -0.15", "41 -0.15", "49 0.37", "5 -0.57", "53 0.37", "54 0.15", "55 0.15", "56 0.15", "57 0.27", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "61 0.15", "62 0.37", "63 0.37", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.85", "70 0.15", "71 0.15", "8 -0.66", "9 -0.73" } }, { 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 { 122, 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 { "15", "1 10 donor", "1 11 cation", "1 11 donor", "1 12 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 donor", "5 11 22 26 27 28 rings", "6 20 23 24 29 30 33 rings", "6 26 28 32 34 35 36 rings", "6 31 37 38 39 40 41 rings", "6 7 8 13 14 15 16 rings" } } }, count { heavy-atom 41, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }