PC-Compounds ::= { { id { id cid 9551335 }, 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 }, element { 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, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 22, 22, 22, 23, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 19, 23, 12, 15, 24, 8, 11, 12, 14, 15, 41, 17, 24, 45, 9, 29, 30, 10, 31, 32, 12, 33, 34, 13, 35, 36, 14, 37, 38, 39, 40, 16, 18, 20, 18, 19, 42, 21, 21, 43, 44, 23, 24, 25, 26, 27, 46, 28, 47, 28, 48, 49 }, order { 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, double, single, single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { 36945, 10, -4 }, { -37337, 10, -4 }, { -15424, 10, -4 }, { 5453, 10, -3 }, { -52444, 10, -4 }, { -26773, 10, -4 }, { 32898, 10, -4 }, { -66547, 10, -4 }, { -72322, 10, -4 }, { -61005, 10, -4 }, { -43493, 10, -4 }, { -48571, 10, -4 }, { -43759, 10, -4 }, { -40003, 10, -4 }, { -15186, 10, -4 }, { -2576, 10, -4 }, { 21561, 10, -4 }, { 9294, 10, -4 }, { 21859, 10, -4 }, { -231, 10, -3 }, { 9847, 10, -4 }, { 46841, 10, -4 }, { 43729, 10, -4 }, { 45119, 10, -4 }, { 52443, 10, -4 }, { 46208, 10, -4 }, { 54797, 10, -4 }, { 51679, 10, -4 }, { -70713, 10, -4 }, { -67994, 10, -4 }, { -81522, 10, -4 }, { -74596, 10, -4 }, { -61175, 10, -4 }, { -61247, 10, -4 }, { -4663, 10, -3 }, { -33338, 10, -4 }, { -36817, 10, -4 }, { -53715, 10, -4 }, { -40423, 10, -4 }, { -47003, 10, -4 }, { -26103, 10, -4 }, { 9051, 10, -4 }, { -11225, 10, -4 }, { 9844, 10, -4 }, { 31698, 10, -4 }, { 54976, 10, -4 }, { 43901, 10, -4 }, { 59085, 10, -4 }, { 53525, 10, -4 } }, y { { -3216, 10, -4 }, { -22186, 10, -4 }, { 32222, 10, -4 }, { 18083, 10, -4 }, { -8376, 10, -4 }, { 13166, 10, -4 }, { 17486, 10, -4 }, { -5357, 10, -4 }, { -17414, 10, -4 }, { -22053, 10, -4 }, { -968, 10, -4 }, { -17965, 10, -4 }, { 14047, 10, -4 }, { 17725, 10, -4 }, { 20805, 10, -4 }, { 14716, 10, -4 }, { 1268, 10, -3 }, { 18596, 10, -4 }, { 323, 10, -3 }, { 5048, 10, -4 }, { -573, 10, -4 }, { -3081, 10, -4 }, { -10571, 10, -4 }, { 11584, 10, -4 }, { -9429, 10, -4 }, { -24379, 10, -4 }, { -2317, 10, -3 }, { -30649, 10, -4 }, { -4116, 10, -4 }, { 3789, 10, -4 }, { -15132, 10, -4 }, { -25297, 10, -4 }, { -16799, 10, -4 }, { -32856, 10, -4 }, { -2839, 10, -4 }, { -4927, 10, -4 }, { 18948, 10, -4 }, { 18093, 10, -4 }, { 2861, 10, -3 }, { 1339, 10, -3 }, { 3654, 10, -4 }, { 26141, 10, -4 }, { 1947, 10, -4 }, { -7793, 10, -4 }, { 26657, 10, -4 }, { -3769, 10, -4 }, { -30441, 10, -4 }, { -2801, 10, -3 }, { -4135, 10, -3 } }, z { { 20724, 10, -4 }, { 3571, 10, -4 }, { -2705, 10, -4 }, { -10814, 10, -4 }, { -806, 10, -3 }, { 4056, 10, -4 }, { -3504, 10, -4 }, { -7416, 10, -4 }, { -277, 10, -4 }, { 8815, 10, -4 }, { -16681, 10, -4 }, { 127, 10, -3 }, { -13896, 10, -4 }, { 442, 10, -4 }, { 2226, 10, -4 }, { 6145, 10, -4 }, { 3408, 10, -4 }, { -62, 10, -4 }, { 13761, 10, -4 }, { 16112, 10, -4 }, { 19986, 10, -4 }, { -5252, 10, -4 }, { 6114, 10, -4 }, { -6209, 10, -4 }, { -16456, 10, -4 }, { 6132, 10, -4 }, { -16365, 10, -4 }, { -5065, 10, -4 }, { -17452, 10, -4 }, { -1584, 10, -4 }, { 5177, 10, -4 }, { -7562, 10, -4 }, { 18414, 10, -4 }, { 1043, 10, -3 }, { -27013, 10, -4 }, { -15602, 10, -4 }, { -20835, 10, -4 }, { -16073, 10, -4 }, { 1611, 10, -4 }, { 7649, 10, -4 }, { 7516, 10, -4 }, { -7913, 10, -4 }, { 21483, 10, -4 }, { 2813, 10, -3 }, { -7754, 10, -4 }, { -25391, 10, -4 }, { 14869, 10, -4 }, { -25089, 10, -4 }, { -4938, 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 "0091BDE700000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 824115, 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 { 45687, 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 { "10 15 11167939195395014375", "10319926 262 13470411119195955845", "10554248 39 14345788323382504136", "10838868 217 12246863472816103243", "11315621 136 18335983091017794054", "117089 54 18128827335007716558", "11796584 16 17701255807586589420", "12422481 6 17131834248629702095", "12633257 1 15841548621855938157", "1361 4 18412266142221364638", "13782708 43 17632287978582291093", "14211702 104 18341612590129877630", "14216079 64 18272649061395833431", "14223995 32 11598636527147412891", "14251764 30 18341891931088162575", "14347332 77 18337671919081461713", "14739800 52 9007063439490958197", "14951699 99 10231742418880511786", "15001296 14 18041839644331932051", "15183329 4 18261111872177764723", "15352257 5 18343869905156474039", "15475509 35 17418088806797597370", "15510800 12 17916870097907779110", "15537594 2 17917425470931585743", "15799311 1 18341066137515053563", "17909252 39 18339080500840542488", "19958102 18 18114175333291957951", "20642791 268 11239127032848859994", "21599406 157 17894907417155681703", "22393880 68 17968084296866555525", "23379529 103 18410855503489609859", "25122255 55 18343299254258047743", "2748736 6 11025789899723776671", "2838139 119 13840257079066387917", "3089732 80 18201999915107920831", "3117164 225 11455892468351052044", "329604 57 18409448089740250303", "33382 64 17917714599708750864", "3472631 163 11458430128223702152", "439807 62 18411704266336691471", "44249763 50 12468937428087543897", "4435113 14 18130520629937371311", "46194498 28 17895473747100437949", "5104073 3 17131830936946413296", "7918774 8 18272367581554215795", "7970288 3 18198899396066636263" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54753, 10, -2 }, { 1848, 10, -2 }, { 323, 10, -2 }, { 169, 10, -2 }, { 167, 10, -1 }, { 52, 10, -2 }, { 24, 10, -2 }, { 1384, 10, -2 }, { -607, 10, -2 }, { -29, 10, -2 }, { -42, 10, -2 }, { -132, 10, -2 }, { 23, 10, -2 }, { 117, 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 { 1172177, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3021, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 232, 3, 32, 175, 100, 195, 143, 25, 133, 240, 236, 134, 263, 223, 90, 96, 215, 279, 150, 211, 27, 153, 81, 257, 158, 235, 194, 260, 148, 216, 53, 276, 225, 131, 89, 138, 29, 286, 80, 21, 178, 221, 202, 184, 168, 284, 189, 154, 238, 36, 135, 253, 262, 275, 165, 210, 139, 62, 97, 237, 56, 20, 246, 144, 78, 233, 137, 115, 213, 7, 259, 74, 105, 108, 112, 141, 199, 163, 49, 70, 272, 33, 102, 164, 109, 270, 191, 186, 125, 104, 193, 114, 156, 59, 43, 88, 120, 146, 26, 10, 64, 24, 271, 200, 142, 234, 219, 121, 69, 30, 169, 214, 229, 13, 183, 251, 218, 204, 117, 118, 75, 207, 265, 145, 196, 160, 242, 256, 42, 274, 136, 249, 77, 170, 282, 173, 18, 45, 107, 283, 198, 31, 95, 94, 130, 171, 68, 258, 266, 227, 278, 192, 190, 92, 54, 162, 261, 161, 85, 14, 83, 264, 239, 86, 132, 113, 16, 4, 122, 201, 50, 188, 126, 205, 60, 57, 12, 212, 177, 267, 91, 93, 220, 149, 244, 101, 22, 2, 8, 76, 119, 124, 243, 252, 46, 157, 181, 35, 182, 99, 127, 55, 63, 116, 9, 255, 23, 197, 166, 231, 41, 140, 15, 226, 123, 11, 87, 250, 245, 61, 248, 180, 208, 187, 37, 38, 269, 73, 98, 19, 172, 44, 151, 228, 203, 273, 79, 128, 40, 179, 65, 110, 6, 58, 185, 230, 28, 103, 285, 82, 48, 67, 254, 1, 147, 277, 34, 247, 217, 206, 167, 39, 268, 51, 17, 152, 224, 72, 111, 66, 159, 280, 176, 84, 174, 155, 129, 52, 281, 222, 47, 71, 209, 241, 106 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.2", "10 0.06", "11 0.3", "12 0.57", "14 0.3", "15 0.54", "16 0.09", "17 0.12", "18 -0.15", "19 0.1", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.09", "23 0.1", "24 0.54", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.57", "4 -0.57", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "6 -0.73", "7 -0.55", "8 0.3" } }, { 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 { 72, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 donor", "5 5 8 9 10 12 rings", "6 16 17 18 19 20 21 rings", "6 22 23 25 26 27 28 rings", "7 1 7 17 19 22 23 24 rings" } } }, count { heavy-atom 28, 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 8 } } }