PC-Compounds ::= { { id { id cid 9948102 }, 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 { cl, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19 }, aid2 { 20, 11, 12, 4, 5, 9, 6, 21, 22, 7, 23, 24, 8, 25, 26, 8, 27, 28, 29, 30, 10, 31, 32, 11, 33, 34, 35, 36, 13, 37, 38, 14, 39, 40, 15, 41, 42, 16, 17, 18, 43, 19, 44, 20, 45, 20, 46 }, order { 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, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -82264, 10, -4 }, { 4322, 10, -4 }, { 525, 10, -2 }, { 65396, 10, -4 }, { 52449, 10, -4 }, { 76889, 10, -4 }, { 63519, 10, -4 }, { 77184, 10, -4 }, { 41571, 10, -4 }, { 28125, 10, -4 }, { 16528, 10, -4 }, { -6922, 10, -4 }, { -19621, 10, -4 }, { -32138, 10, -4 }, { -44716, 10, -4 }, { -50866, 10, -4 }, { -49954, 10, -4 }, { -62515, 10, -4 }, { -61603, 10, -4 }, { -67883, 10, -4 }, { 67254, 10, -4 }, { 65283, 10, -4 }, { 43207, 10, -4 }, { 53596, 10, -4 }, { 75798, 10, -4 }, { 86422, 10, -4 }, { 63578, 10, -4 }, { 61496, 10, -4 }, { 84805, 10, -4 }, { 79977, 10, -4 }, { 42592, 10, -4 }, { 41824, 10, -4 }, { 26946, 10, -4 }, { 26997, 10, -4 }, { 1723, 10, -3 }, { 16781, 10, -4 }, { -6853, 10, -4 }, { -6412, 10, -4 }, { -19387, 10, -4 }, { -19751, 10, -4 }, { -32427, 10, -4 }, { -31797, 10, -4 }, { -46752, 10, -4 }, { -45127, 10, -4 }, { -67301, 10, -4 }, { -65671, 10, -4 } }, y { { 18074, 10, -4 }, { -5504, 10, -4 }, { -1295, 10, -4 }, { -8281, 10, -4 }, { 10902, 10, -4 }, { 709, 10, -4 }, { 20519, 10, -4 }, { 13772, 10, -4 }, { -10171, 10, -4 }, { -3297, 10, -4 }, { -12387, 10, -4 }, { -13502, 10, -4 }, { -5567, 10, -4 }, { -13675, 10, -4 }, { -5692, 10, -4 }, { -606, 10, -3 }, { 1888, 10, -4 }, { 1318, 10, -4 }, { 9267, 10, -4 }, { 8982, 10, -4 }, { -11674, 10, -4 }, { -17186, 10, -4 }, { 16617, 10, -4 }, { 8502, 10, -4 }, { 2901, 10, -4 }, { -4555, 10, -4 }, { 29312, 10, -4 }, { 24112, 10, -4 }, { 20474, 10, -4 }, { 11724, 10, -4 }, { -13289, 10, -4 }, { -19265, 10, -4 }, { 5726, 10, -4 }, { -145, 10, -4 }, { -15113, 10, -4 }, { -21541, 10, -4 }, { -22669, 10, -4 }, { -16221, 10, -4 }, { 3734, 10, -4 }, { -2424, 10, -4 }, { -22819, 10, -4 }, { -17045, 10, -4 }, { -11984, 10, -4 }, { 2187, 10, -4 }, { 1003, 10, -4 }, { 15195, 10, -4 } }, z { { 4878, 10, -4 }, { -208, 10, -4 }, { 3106, 10, -4 }, { 2157, 10, -4 }, { -5092, 10, -4 }, { 674, 10, -3 }, { -745, 10, -4 }, { -1113, 10, -4 }, { -86, 10, -3 }, { 1284, 10, -4 }, { -2557, 10, -4 }, { -3615, 10, -4 }, { -871, 10, -4 }, { -4188, 10, -4 }, { -1905, 10, -4 }, { 10522, 10, -4 }, { -12275, 10, -4 }, { 12627, 10, -4 }, { -10169, 10, -4 }, { 2282, 10, -4 }, { -8119, 10, -4 }, { 8559, 10, -4 }, { -395, 10, -3 }, { -15744, 10, -4 }, { 17438, 10, -4 }, { 5514, 10, -4 }, { -7287, 10, -4 }, { 9427, 10, -4 }, { 3013, 10, -4 }, { -11521, 10, -4 }, { -11336, 10, -4 }, { 5275, 10, -4 }, { -4791, 10, -4 }, { 11737, 10, -4 }, { -13154, 10, -4 }, { 3471, 10, -4 }, { 2398, 10, -4 }, { -14223, 10, -4 }, { -6696, 10, -4 }, { 9646, 10, -4 }, { 1877, 10, -4 }, { -14629, 10, -4 }, { 18645, 10, -4 }, { -22002, 10, -4 }, { 22382, 10, -4 }, { -18322, 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 "0097CBC600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 266685, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 17967816050251661067", "10066227 112 18413386548827806768", "10066227 49 10447662283482164732", "11200772 48 15697993067944788391", "11315181 36 16272206401886717011", "11524674 6 14707211028390218953", "11646440 116 16153707626766006580", "12091667 2 18040713680222392287", "12166972 35 10737289039200900206", "125118 31 18408044005086729300", "13167372 99 18409446982155574660", "13668630 136 9799699194648973680", "13685833 64 7925913681943096278", "13862211 1 8070031064341064926", "14251757 52 18410292501727432480", "14251764 18 18409729594955812031", "14251764 46 15213018250003456507", "14729087 3 18342737408047677689", "14849402 71 15936988443133875774", "14933364 13 18187364337573864950", "15048467 5 18342175570121780710", "15183329 4 17132116844376488322", "15348495 7 17168433777950899864", "15352257 5 9151172056283162148", "15461852 350 17632291307519711919", "155225 1 18201439135310352793", "15690457 1 10665231462057348241", "15716309 27 12107789605629958631", "1577012 14 18412258476369359966", "16989713 51 17202473589223461855", "17093844 174 17022617577432269343", "1768 124 11458415835206102816", "1818759 1 11746936460651653736", "18643901 69 13038893453487045885", "20157964 124 18412263922625358878", "2026 5 9871756784387530109", "20281389 69 18259983760214727222", "20526848 3 18342460339559732565", "20621476 66 18410575097569489143", "20621476 8 18343304747679494574", "21150785 3 13614520761978350410", "21267235 1 7925908188579834223", "22224240 67 17530682121470244043", "22288116 15 17059764620636794943", "23035841 295 12685093683061606083", "23081809 10 18271515477170317958", "23559900 14 11095868376921245479", "246663 6 11818995171164612074", "328310 630 18272940461319284929", "33532 11 8862947173600174892", "4073 2 18187087299425784050", "4340502 62 16950279607729292618", "465052 167 7781523620729894058", "504843 32 18060135483654488559", "5758199 1 17676488345428471595", "59682541 35 17822017514901766953", "59682541 52 16702032937609194974", "59755656 215 13470694737076465212", "636775 72 18336828573286107445", "636775 8 15266767915652884565", "68570916 9 17096660978994685710", "9953998 17 17313390028841384019", "999808 66 10663816416921354437" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 40261, 10, -2 }, { 2926, 10, -2 }, { 168, 10, -2 }, { 96, 10, -2 }, { 101, 10, -1 }, { 54, 10, -2 }, { 2, 10, -2 }, { 1553, 10, -2 }, { 384, 10, -2 }, { 54, 10, -2 }, { -8, 10, -2 }, { -137, 10, -2 }, { 5, 10, -2 }, { -4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 798596, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2398, 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 { 1, 96, 58, 263, 90, 215, 98, 120, 157, 111, 236, 210, 2, 11, 131, 134, 188, 213, 141, 123, 51, 14, 245, 211, 277, 34, 45, 241, 231, 138, 260, 59, 135, 56, 8, 265, 115, 42, 164, 86, 176, 10, 202, 132, 221, 29, 229, 17, 61, 151, 22, 71, 293, 177, 110, 70, 104, 252, 255, 203, 133, 26, 84, 68, 266, 170, 31, 129, 32, 87, 35, 233, 172, 122, 83, 230, 243, 280, 78, 214, 282, 62, 117, 205, 63, 272, 227, 79, 53, 156, 161, 292, 127, 204, 113, 234, 191, 6, 100, 239, 18, 130, 41, 246, 200, 124, 99, 160, 114, 207, 92, 271, 249, 93, 222, 5, 184, 144, 3, 54, 55, 183, 64, 192, 281, 37, 108, 276, 247, 50, 198, 60, 33, 256, 251, 150, 258, 40, 196, 28, 240, 65, 275, 199, 253, 270, 168, 25, 181, 284, 257, 103, 178, 109, 223, 75, 237, 259, 106, 286, 216, 73, 57, 52, 4, 180, 95, 44, 23, 224, 206, 48, 16, 262, 288, 220, 149, 125, 89, 15, 24, 43, 194, 190, 254, 82, 209, 250, 218, 97, 146, 139, 88, 39, 152, 128, 283, 85, 12, 291, 174, 81, 158, 173, 94, 287, 112, 225, 208, 232, 153, 76, 38, 20, 7, 197, 13, 145, 126, 175, 182, 9, 165, 171, 163, 179, 285, 74, 27, 49, 195, 226, 185, 242, 116, 189, 261, 148, 105, 159, 248, 66, 101, 187, 30, 162, 217, 212, 91, 167, 269, 147, 102, 80, 67, 238, 19, 121, 228, 47, 289, 201, 267, 155, 136, 219, 290, 69, 244, 77, 72, 235, 278, 169, 193, 264, 166, 279, 274, 140, 186, 36, 118, 273, 46, 268, 119, 21, 154, 142, 143, 137, 107 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.18", "11 0.28", "12 0.28", "14 0.14", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.56", "20 0.18", "3 -0.81", "4 0.27", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 0.27", "9 0.27" } }, { 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 { 92, 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 { "4", "1 2 acceptor", "1 3 cation", "6 15 16 17 18 19 20 rings", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 20, 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 } } }