PC-Compounds ::= { { id { id cid 38283 }, 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 }, element { o, o, o, 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, 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, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 11, 15, 11, 20, 23, 17, 6, 7, 8, 9, 7, 10, 29, 11, 30, 31, 32, 33, 34, 35, 36, 12, 37, 13, 14, 38, 39, 40, 41, 42, 43, 16, 17, 44, 18, 19, 20, 45, 21, 46, 22, 22, 47, 48, 24, 25, 26, 49, 27, 50, 28, 51, 28, 52, 53 }, order { single, single, double, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 7, bottom 10, below 29, parity any, type tetrahedral }, tetrahedral { center 7, above 5, top 6, bottom 11, below 30, parity any, type tetrahedral }, tetrahedral { center 15, above 1, top 16, bottom 17, below 44, 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 }, conformers { { x { { 741, 10, -4 }, { 14591, 10, -4 }, { -33374, 10, -4 }, { -7039, 10, -4 }, { 35715, 10, -4 }, { 25685, 10, -4 }, { 23662, 10, -4 }, { 49032, 10, -4 }, { 36448, 10, -4 }, { 29011, 10, -4 }, { 12646, 10, -4 }, { 35338, 10, -4 }, { 40238, 10, -4 }, { 37984, 10, -4 }, { -10563, 10, -4 }, { -23065, 10, -4 }, { -8605, 10, -4 }, { -22358, 10, -4 }, { -34989, 10, -4 }, { -33902, 10, -4 }, { -46533, 10, -4 }, { -45989, 10, -4 }, { -22869, 10, -4 }, { -19403, 10, -4 }, { -16123, 10, -4 }, { -8829, 10, -4 }, { -5548, 10, -4 }, { -1902, 10, -4 }, { 19219, 10, -4 }, { 25446, 10, -4 }, { 54509, 10, -4 }, { 55109, 10, -4 }, { 48409, 10, -4 }, { 27056, 10, -4 }, { 44099, 10, -4 }, { 39156, 10, -4 }, { 25773, 10, -4 }, { 35446, 10, -4 }, { 51074, 10, -4 }, { 38136, 10, -4 }, { 48752, 10, -4 }, { 33219, 10, -4 }, { 34125, 10, -4 }, { -11388, 10, -4 }, { -12996, 10, -4 }, { -35525, 10, -4 }, { -55945, 10, -4 }, { -55014, 10, -4 }, { -24785, 10, -4 }, { -18946, 10, -4 }, { -6015, 10, -4 }, { -145, 10, -4 }, { 6327, 10, -4 } }, y { { 17071, 10, -4 }, { 35578, 10, -4 }, { -16308, 10, -4 }, { 39066, 10, -4 }, { 13882, 10, -4 }, { 2881, 10, -4 }, { 14056, 10, -4 }, { 10494, 10, -4 }, { 24194, 10, -4 }, { -10425, 10, -4 }, { 23526, 10, -4 }, { -20536, 10, -4 }, { -19823, 10, -4 }, { -33574, 10, -4 }, { 25493, 10, -4 }, { 17023, 10, -4 }, { 33065, 10, -4 }, { 4166, 10, -4 }, { 22282, 10, -4 }, { -3653, 10, -4 }, { 14464, 10, -4 }, { 1496, 10, -4 }, { -24381, 10, -4 }, { -24738, 10, -4 }, { -31884, 10, -4 }, { -32877, 10, -4 }, { -40022, 10, -4 }, { -40518, 10, -4 }, { 2514, 10, -4 }, { 12207, 10, -4 }, { 19656, 10, -4 }, { 4883, 10, -4 }, { 4677, 10, -4 }, { 25263, 10, -4 }, { 21455, 10, -4 }, { 3397, 10, -3 }, { -12151, 10, -4 }, { -27599, 10, -4 }, { -21363, 10, -4 }, { -10198, 10, -4 }, { -35496, 10, -4 }, { -41816, 10, -4 }, { -33659, 10, -4 }, { 32396, 10, -4 }, { 339, 10, -4 }, { 32373, 10, -4 }, { 18473, 10, -4 }, { -4548, 10, -4 }, { -19066, 10, -4 }, { -31502, 10, -4 }, { -33299, 10, -4 }, { -45965, 10, -4 }, { -46858, 10, -4 } }, z { { -5556, 10, -4 }, { -6242, 10, -4 }, { 789, 10, -3 }, { 1917, 10, -3 }, { -485, 10, -4 }, { 239, 10, -4 }, { -9423, 10, -4 }, { -6293, 10, -4 }, { 10281, 10, -4 }, { -5199, 10, -4 }, { -6915, 10, -4 }, { 1057, 10, -4 }, { 15243, 10, -4 }, { -5944, 10, -4 }, { -3082, 10, -4 }, { -2618, 10, -4 }, { 9361, 10, -4 }, { 2486, 10, -4 }, { -7311, 10, -4 }, { 291, 10, -3 }, { -6886, 10, -4 }, { -1775, 10, -4 }, { 3856, 10, -4 }, { -9529, 10, -4 }, { 13315, 10, -4 }, { -13595, 10, -4 }, { 925, 10, -3 }, { -4205, 10, -4 }, { 8955, 10, -4 }, { -19977, 10, -4 }, { -8787, 10, -4 }, { 889, 10, -4 }, { -15556, 10, -4 }, { 15819, 10, -4 }, { 17635, 10, -4 }, { 6151, 10, -4 }, { -15454, 10, -4 }, { 21283, 10, -4 }, { 1557, 10, -3 }, { 19997, 10, -4 }, { -6424, 10, -4 }, { -535, 10, -4 }, { -16191, 10, -4 }, { -11587, 10, -4 }, { 646, 10, -3 }, { -11295, 10, -4 }, { -10532, 10, -4 }, { -1474, 10, -4 }, { -17067, 10, -4 }, { 23792, 10, -4 }, { -24076, 10, -4 }, { 16561, 10, -4 }, { -7372, 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 "0000958B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 772171, 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 { 35522, 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 { "10074138 170 14529008080561413745", "10616163 171 18192436483301949182", "10675989 125 18194958552808383373", "107951 10 17240481408340051625", "1100329 8 18336821992261391151", "11513181 2 18344146998966428550", "12038231 1 18264773151440723998", "12156800 1 16339995717186320535", "12539773 59 16043130029707411251", "12553582 1 17832995214401547119", "12788726 201 18201727197506288096", "12838863 1 18048292497697980399", "13122387 1 18194406593459409898", "13140716 1 18339933619110989609", "13402501 40 18122626054871797990", "14081887 123 18342166821732471424", "14251757 5 18192736615869645980", "14725015 67 18191015708226083435", "15403338 16 16736346362986418779", "16112460 7 18198636432039957144", "19930381 70 18192711138129134527", "20764821 26 18410860940585975399", "20775438 99 17335579453079708343", "21857420 4 16547987119030060879", "22113638 7 18337945701750685447", "23559900 14 18410852179312062408", "238918 7 17694203488293152422", "3298306 158 18046053870701135357", "463206 1 18194405725759556136", "5309563 4 17325777375126072739", "6287921 2 17335332737009150475", "6433294 58 18193842775822309557" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55364, 10, -2 }, { 866, 10, -2 }, { 635, 10, -2 }, { 125, 10, -2 }, { 222, 10, -2 }, { 252, 10, -2 }, { -31, 10, -2 }, { -92, 10, -2 }, { 38, 10, -2 }, { 26, 10, -2 }, { -86, 10, -2 }, { 16, 10, -2 }, { 6, 10, -2 }, { 15, 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 { 1181151, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3071, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 91, 90, 42, 48, 52, 94, 146, 51, 71, 128, 45, 145, 15, 4, 127, 124, 53, 77, 137, 156, 20, 12, 7, 153, 63, 68, 5, 131, 172, 98, 107, 41, 24, 73, 133, 75, 28, 64, 21, 86, 134, 164, 9, 139, 142, 31, 46, 176, 147, 99, 190, 103, 13, 27, 187, 121, 22, 16, 129, 19, 154, 79, 58, 149, 194, 170, 109, 113, 100, 10, 159, 152, 89, 66, 65, 111, 193, 26, 67, 148, 50, 118, 3, 93, 130, 114, 184, 88, 56, 87, 95, 92, 104, 23, 108, 70, 116, 186, 120, 69, 168, 54, 44, 11, 57, 165, 188, 183, 105, 167, 151, 171, 39, 135, 32, 182, 192, 55, 8, 189, 158, 6, 119, 144, 143, 72, 78, 106, 61, 162, 25, 14, 96, 197, 74, 101, 115, 122, 62, 117, 85, 40, 157, 174, 80, 33, 178, 43, 2, 36, 191, 177, 160, 175, 112, 49, 29, 30, 60, 141, 83, 150, 17, 59, 34, 123, 18, 181, 47, 84, 110, 126, 38, 102, 180, 82, 125, 155, 169, 35, 161, 138, 81, 140, 76, 37, 166, 163, 195, 136, 132, 173, 179, 97, 196, 185 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.43", "10 -0.19", "11 0.72", "12 -0.28", "13 0.14", "14 0.14", "15 0.62", "16 -0.14", "17 0.36", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.08", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.1", "3 -0.17", "30 0.1", "37 0.15", "4 -0.56", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.19", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.06", "7 -0.1", "8 0.09", "9 0.09" } }, { 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 { 76, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 12 13 14 hydrophobe", "3 5 8 9 hydrophobe", "6 16 18 19 20 21 22 rings", "6 23 24 25 26 27 28 rings" } } }, count { heavy-atom 28, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }