PC-Compounds ::= { { id { id cid 11283049 }, 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 }, element { 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, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36 }, aid2 { 12, 15, 19, 7, 8, 9, 11, 12, 20, 13, 27, 28, 10, 37, 38, 12, 39, 40, 14, 41, 42, 18, 43, 44, 13, 15, 19, 22, 23, 16, 17, 21, 19, 24, 25, 26, 45, 46, 47, 29, 48, 31, 50, 32, 51, 30, 49, 33, 52, 34, 53, 54, 55, 56, 57, 58, 59, 30, 60, 61, 35, 62, 35, 63, 36, 64, 36, 65, 66, 67 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single } }, 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 }, conformers { { x { { 10275, 10, -4 }, { -23011, 10, -4 }, { -37999, 10, -4 }, { 17478, 10, -4 }, { -10268, 10, -4 }, { -18279, 10, -4 }, { 22514, 10, -4 }, { 3285, 10, -4 }, { 19815, 10, -4 }, { 37657, 10, -4 }, { -20105, 10, -4 }, { 161, 10, -3 }, { -2371, 10, -3 }, { 20018, 10, -4 }, { -26469, 10, -4 }, { -37117, 10, -4 }, { -40982, 10, -4 }, { 43007, 10, -4 }, { -34508, 10, -4 }, { -12548, 10, -4 }, { -43369, 10, -4 }, { 15896, 10, -4 }, { 24322, 10, -4 }, { -51125, 10, -4 }, { 43803, 10, -4 }, { 47156, 10, -4 }, { -26448, 10, -4 }, { -4808, 10, -4 }, { -53471, 10, -4 }, { -57341, 10, -4 }, { 1608, 10, -3 }, { 24506, 10, -4 }, { 4875, 10, -3 }, { 52102, 10, -4 }, { 20385, 10, -4 }, { 52899, 10, -4 }, { 18061, 10, -4 }, { 1966, 10, -3 }, { -76, 10, -3 }, { -2053, 10, -4 }, { 12307, 10, -4 }, { 29566, 10, -4 }, { 40201, 10, -4 }, { 42982, 10, -4 }, { -9299, 10, -4 }, { -23124, 10, -4 }, { -6452, 10, -4 }, { -4052, 10, -3 }, { -54332, 10, -4 }, { 12534, 10, -4 }, { 27787, 10, -4 }, { 40576, 10, -4 }, { 46562, 10, -4 }, { -35653, 10, -4 }, { -20925, 10, -4 }, { -2913, 10, -3 }, { 102, 10, -4 }, { 134, 10, -3 }, { -5073, 10, -4 }, { -58316, 10, -4 }, { -65206, 10, -4 }, { 12877, 10, -4 }, { 27899, 10, -4 }, { 49362, 10, -4 }, { 55327, 10, -4 }, { 20539, 10, -4 }, { 56746, 10, -4 } }, y { { 5013, 10, -4 }, { 17708, 10, -4 }, { -30794, 10, -4 }, { 10147, 10, -4 }, { -3815, 10, -4 }, { -2981, 10, -3 }, { -3036, 10, -4 }, { 9454, 10, -4 }, { 19841, 10, -4 }, { -3905, 10, -4 }, { -5772, 10, -4 }, { 345, 10, -3 }, { -18069, 10, -4 }, { 3398, 10, -3 }, { 6581, 10, -4 }, { 5075, 10, -4 }, { -7587, 10, -4 }, { -17368, 10, -4 }, { -19676, 10, -4 }, { -9811, 10, -4 }, { 16469, 10, -4 }, { 44473, 10, -4 }, { 36587, 10, -4 }, { -8882, 10, -4 }, { -2775, 10, -3 }, { -19443, 10, -4 }, { -39902, 10, -4 }, { -3383, 10, -3 }, { 15141, 10, -4 }, { 2483, 10, -4 }, { 57571, 10, -4 }, { 49685, 10, -4 }, { -40204, 10, -4 }, { -31898, 10, -4 }, { 60177, 10, -4 }, { -42278, 10, -4 }, { -10851, 10, -4 }, { -5508, 10, -4 }, { 19595, 10, -4 }, { 3955, 10, -4 }, { 18716, 10, -4 }, { 1836, 10, -3 }, { -2102, 10, -4 }, { 3831, 10, -4 }, { -2782, 10, -4 }, { -12111, 10, -4 }, { -18847, 10, -4 }, { 26449, 10, -4 }, { -1864, 10, -3 }, { 42571, 10, -4 }, { 2869, 10, -3 }, { -26264, 10, -4 }, { -11439, 10, -4 }, { -35617, 10, -4 }, { -44383, 10, -4 }, { -47894, 10, -4 }, { -2633, 10, -3 }, { -35365, 10, -4 }, { -43196, 10, -4 }, { 23981, 10, -4 }, { 1457, 10, -4 }, { 65741, 10, -4 }, { 51724, 10, -4 }, { -48289, 10, -4 }, { -33518, 10, -4 }, { 70377, 10, -4 }, { -51976, 10, -4 } }, z { { 2641, 10, -3 }, { 9159, 10, -4 }, { -7473, 10, -4 }, { 566, 10, -4 }, { 19948, 10, -4 }, { 11038, 10, -4 }, { -3326, 10, -4 }, { 3853, 10, -4 }, { -10149, 10, -4 }, { -1389, 10, -4 }, { 10627, 10, -4 }, { 17755, 10, -4 }, { 6579, 10, -4 }, { -4976, 10, -4 }, { 5338, 10, -4 }, { -4713, 10, -4 }, { -9039, 10, -4 }, { -5574, 10, -4 }, { -3626, 10, -4 }, { 33133, 10, -4 }, { -9931, 10, -4 }, { -13192, 10, -4 }, { 8034, 10, -4 }, { -18614, 10, -4 }, { 3708, 10, -4 }, { -1873, 10, -3 }, { 17612, 10, -4 }, { 7271, 10, -4 }, { -19457, 10, -4 }, { -23795, 10, -4 }, { -84, 10, -2 }, { 12826, 10, -4 }, { -162, 10, -4 }, { -22601, 10, -4 }, { 4609, 10, -4 }, { -13316, 10, -4 }, { 2962, 10, -4 }, { -13644, 10, -4 }, { 4469, 10, -4 }, { -3948, 10, -4 }, { -18092, 10, -4 }, { -14938, 10, -4 }, { 9143, 10, -4 }, { -7039, 10, -4 }, { 40876, 10, -4 }, { 34774, 10, -4 }, { 34049, 10, -4 }, { -6709, 10, -4 }, { -22162, 10, -4 }, { -2335, 10, -3 }, { 14641, 10, -4 }, { 13979, 10, -4 }, { -26058, 10, -4 }, { 21737, 10, -4 }, { 25943, 10, -4 }, { 10626, 10, -4 }, { 987, 10, -4 }, { 16197, 10, -4 }, { 1598, 10, -4 }, { -23498, 10, -4 }, { -31216, 10, -4 }, { -14799, 10, -4 }, { 2294, 10, -3 }, { 7063, 10, -4 }, { -32844, 10, -4 }, { 8337, 10, -4 }, { -1633, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00AC2A6900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1375556, 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 { 45694, 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 { "10290309 65 17762061334184972444", "10483366 6 18048593716601544343", "10556698 54 17609735809575350413", "10930396 42 18047156750169009914", "11285246 1 18409451345293598161", "11621639 336 17548133330163088481", "11720765 8 18341038653819444604", "12166972 35 18060696174074523927", "12342043 65 17606995976706256259", "12788726 201 17829612764832266362", "14068700 675 17774152397029983530", "14068700 686 17686907528293345455", "14659021 117 18194402178834124202", "15064981 113 17686888828248982092", "16628084 112 17616541657465022987", "19311894 1 18123746457405442877", "20775438 99 18050540105818004247", "22440779 20 16519108373011359491", "23559900 14 18340758312818958293", "24941158 1 18194660756902798692", "255183 313 17408824128364267712", "3027735 51 17690285902577056850", "354706 35 17402306657015615575", "376196 1 17756130542647979248", "4015057 19 18410860953544333716", "4017518 198 17983856968310921596", "463206 1 18264216824458995282", "508180 173 18116987793952785245", "5223283 242 18410573947066704941", "613672 6 18410577250060443034", "6695519 79 17407407295867062089", "7399639 24 17614572861493435491" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 70831, 10, -2 }, { 1171, 10, -2 }, { 822, 10, -2 }, { 24, 10, -1 }, { 125, 10, -2 }, { 1127, 10, -2 }, { -74, 10, -2 }, { -1126, 10, -2 }, { 966, 10, -2 }, { -1096, 10, -2 }, { -2, 10, -2 }, { 12, 10, -1 }, { -86, 10, -2 }, { 338, 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 { 1532091, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3874, 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, 147, 136, 13, 195, 95, 59, 61, 148, 22, 207, 89, 113, 139, 96, 47, 57, 116, 9, 128, 179, 198, 51, 45, 133, 31, 182, 157, 155, 121, 42, 63, 44, 163, 71, 39, 118, 40, 75, 197, 102, 153, 199, 19, 112, 111, 73, 23, 149, 5, 119, 191, 29, 120, 62, 144, 109, 12, 127, 79, 146, 145, 2, 168, 156, 72, 94, 46, 87, 190, 205, 20, 196, 143, 181, 200, 27, 101, 164, 54, 110, 38, 132, 206, 178, 86, 105, 122, 129, 25, 194, 24, 90, 152, 33, 49, 174, 100, 106, 115, 185, 48, 36, 126, 166, 150, 55, 193, 76, 56, 28, 108, 189, 88, 98, 151, 84, 202, 69, 125, 68, 91, 99, 169, 114, 21, 66, 107, 11, 6, 201, 123, 171, 74, 65, 7, 134, 188, 78, 77, 104, 180, 161, 58, 85, 37, 160, 83, 142, 93, 137, 186, 172, 124, 4, 165, 173, 158, 64, 117, 203, 82, 14, 53, 3, 97, 184, 81, 17, 32, 131, 35, 183, 103, 154, 34, 162, 26, 30, 60, 159, 176, 167, 175, 130, 92, 204, 50, 8, 141, 177, 170, 67, 18, 192, 41, 138, 140, 52, 135, 43, 10, 16, 80, 15, 187, 70 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "50", "1 -0.57", "10 0.14", "11 0.12", "12 0.57", "13 0.11", "14 -0.14", "15 0.47", "16 0.09", "17 0.09", "18 -0.14", "19 0.47", "2 -0.57", "20 0.3", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.37", "28 0.37", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "4 -0.81", "48 0.15", "49 0.15", "5 -0.47", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.84", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 0.27", "8 0.33", "9 0.41" } }, { 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 { 1, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 cation", "6 11 13 15 16 17 19 rings", "6 14 22 23 31 32 35 rings", "6 16 17 21 24 29 30 rings", "6 18 25 26 33 34 36 rings" } } }, count { heavy-atom 36, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }