PC-Compound ::= { id { id cid 51875482 }, 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 }, element { f, f, f, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 18, 18, 18, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 30, 30, 30, 16, 24, 19, 24, 15, 13, 15, 34, 9, 10, 12, 22, 11, 22, 15, 18, 31, 14, 32, 33, 17, 20, 17, 19, 38, 35, 36, 37, 21, 21, 39, 40, 23, 25, 27, 41, 42, 26, 43, 28, 30, 29, 44, 29, 45, 46 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 8, top 15, bottom 18, below 31, parity clockwise, 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 }, conformers { { x { { 4876, 10, -3 }, { 33819, 10, -4 }, { 34181, 10, -4 }, { 11873, 10, -4 }, { 26532, 10, -4 }, { -36187, 10, -4 }, { -32631, 10, -4 }, { -28758, 10, -4 }, { -15906, 10, -4 }, { -30995, 10, -4 }, { -18884, 10, -4 }, { -40118, 10, -4 }, { -2856, 10, -3 }, { -13813, 10, -4 }, { -36144, 10, -4 }, { 5063, 10, -4 }, { -8632, 10, -4 }, { -44828, 10, -4 }, { 13434, 10, -4 }, { -526, 10, -3 }, { 8573, 10, -4 }, { -10098, 10, -4 }, { 41, 10, -2 }, { 25468, 10, -4 }, { 12634, 10, -4 }, { 26455, 10, -4 }, { 9386, 10, -4 }, { 31741, 10, -4 }, { 23207, 10, -4 }, { 35586, 10, -4 }, { -48152, 10, -4 }, { -33992, 10, -4 }, { -31747, 10, -4 }, { -32872, 10, -4 }, { -36816, 10, -4 }, { -47957, 10, -4 }, { -53308, 10, -4 }, { -15077, 10, -4 }, { -9348, 10, -4 }, { 15204, 10, -4 }, { 29907, 10, -4 }, { 31129, 10, -4 }, { 8768, 10, -4 }, { 2994, 10, -4 }, { 42474, 10, -4 }, { 27324, 10, -4 } }, y { { 11508, 10, -4 }, { 6163, 10, -4 }, { -4052, 10, -4 }, { -40787, 10, -4 }, { -31761, 10, -4 }, { -13791, 10, -4 }, { -10395, 10, -4 }, { 17288, 10, -4 }, { 14033, 10, -4 }, { 28927, 10, -4 }, { 3381, 10, -3 }, { 8315, 10, -4 }, { -23803, 10, -4 }, { -25723, 10, -4 }, { -6435, 10, -4 }, { -3429, 10, -3 }, { -32754, 10, -4 }, { 12186, 10, -4 }, { -29135, 10, -4 }, { -20455, 10, -4 }, { -22156, 10, -4 }, { 24684, 10, -4 }, { 2649, 10, -3 }, { -39148, 10, -4 }, { 16825, 10, -4 }, { 18586, 10, -4 }, { 37918, 10, -4 }, { 30013, 10, -4 }, { 3968, 10, -3 }, { 8259, 10, -4 }, { 1008, 10, -3 }, { -30878, 10, -4 }, { -25756, 10, -4 }, { -356, 10, -3 }, { 10906, 10, -4 }, { 22677, 10, -4 }, { 6003, 10, -4 }, { -36874, 10, -4 }, { -14982, 10, -4 }, { -18096, 10, -4 }, { -49064, 10, -4 }, { -33854, 10, -4 }, { 7818, 10, -4 }, { 45624, 10, -4 }, { 31577, 10, -4 }, { 48578, 10, -4 } }, z { { 6133, 10, -4 }, { 20999, 10, -4 }, { 1871, 10, -4 }, { 11948, 10, -4 }, { -4915, 10, -4 }, { 15318, 10, -4 }, { -7388, 10, -4 }, { 1591, 10, -4 }, { 3572, 10, -4 }, { -4664, 10, -4 }, { -7049, 10, -4 }, { 6154, 10, -4 }, { -10734, 10, -4 }, { -949, 10, -3 }, { 5471, 10, -4 }, { 2119, 10, -4 }, { 1413, 10, -4 }, { 20195, 10, -4 }, { -7511, 10, -4 }, { -19328, 10, -4 }, { -18375, 10, -4 }, { -2011, 10, -4 }, { -2711, 10, -4 }, { 7424, 10, -4 }, { 2611, 10, -4 }, { 1927, 10, -4 }, { -8716, 10, -4 }, { -4078, 10, -4 }, { -9396, 10, -4 }, { 7619, 10, -4 }, { -111, 10, -3 }, { -4359, 10, -4 }, { -21038, 10, -4 }, { -149, 10, -2 }, { 27561, 10, -4 }, { 20494, 10, -4 }, { 23319, 10, -4 }, { 9104, 10, -4 }, { -27788, 10, -4 }, { -25929, 10, -4 }, { 5975, 10, -4 }, { 15175, 10, -4 }, { 7332, 10, -4 }, { -12951, 10, -4 }, { -4713, 10, -4 }, { -1407, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "03178E9A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 560529, 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 { 45827, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value slist { "11513181 2 17824811253293489766", "12038231 1 18338520845153020758", "12156800 1 15761563295330579218", "12422481 6 18047219563733807010", "12539773 59 17676488294331903927", "12553582 1 17111572186122592052", "12645989 146 17467926606631719551", "12788726 201 17612020482941623381", "13122387 1 16608288936205446438", "13140716 1 18120372056118746273", "13402501 40 17328031378056747349", "14251757 5 17331393173513664572", "15274700 242 18058191500483832000", "15420108 30 18040707092006012055", "16120349 306 18335147435999288129", "19311894 1 17403170401525289054", "19319366 153 17052748361545038504", "20764821 26 18123479533381473623", "21315764 21 17120067150350355390", "3027735 51 18191892075281488373", "338550 245 18411415094957830540", "5309563 4 18050280676354866565", "6004065 56 17617386521067732685", "6438718 38 17463962467395531844" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55305, 10, -2 }, { 737, 10, -2 }, { 686, 10, -2 }, { 15, 10, -1 }, { 262, 10, -2 }, { 338, 10, -2 }, { -13, 10, -2 }, { -409, 10, -2 }, { -198, 10, -2 }, { -52, 10, -2 }, { 1, 10, -2 }, { -5, 10, -1 }, { 4, 10, -1 }, { -219, 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 { 1210738, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3009, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 29, 89, 74, 52, 62, 68, 104, 47, 21, 15, 118, 23, 34, 22, 99, 54, 106, 65, 90, 49, 14, 63, 26, 43, 3, 35, 97, 93, 100, 57, 109, 19, 81, 51, 50, 6, 11, 103, 64, 124, 84, 85, 2, 24, 88, 121, 110, 13, 96, 58, 116, 80, 115, 33, 16, 86, 36, 39, 27, 120, 10, 105, 46, 79, 32, 5, 71, 67, 4, 98, 111, 9, 94, 48, 76, 20, 117, 72, 38, 44, 92, 73, 82, 108, 87, 70, 18, 122, 7, 91, 55, 119, 107, 101, 66, 28, 95, 102, 114, 61, 69, 25, 125, 75, 83, 40, 59, 77, 17, 31, 42, 30, 41, 53, 45, 8, 12, 56, 123, 60, 37, 113, 78, 112 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "37", "1 -0.34", "10 -0.42", "11 -0.23", "12 0.32", "13 0.44", "14 -0.14", "15 0.57", "16 0.08", "17 -0.15", "19 0.08", "2 -0.34", "20 -0.15", "21 -0.15", "22 0.46", "23 0.05", "24 0.56", "25 -0.15", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 1.16", "34 0.37", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.36", "6 -0.57", "7 -0.73", "8 0.58", "9 -0.71" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 76, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "3 9 11 22 cation", "5 4 5 16 19 24 rings", "5 8 9 10 11 22 rings", "6 14 16 17 19 20 21 rings", "6 23 25 26 27 28 29 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }