PC-Compound ::= { id { id cid 31357 }, 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 }, element { p, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 2, 3, 4, 5, 9, 10, 11, 9, 12, 18, 19, 10, 13, 20, 21, 11, 14, 22, 23, 24, 25, 26, 27, 28, 29, 15, 30, 31, 16, 32, 33, 17, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, order { single, single, single, 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, single, single, single, single, single, single, single, 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 }, conformers { { x { { -186, 10, -4 }, { 12473, 10, -4 }, { -12877, 10, -4 }, { 25, 10, -4 }, { -321, 10, -4 }, { 35653, 10, -4 }, { -36053, 10, -4 }, { 35, 10, -3 }, { 25508, 10, -4 }, { -25864, 10, -4 }, { 167, 10, -4 }, { 49957, 10, -4 }, { -50326, 10, -4 }, { 669, 10, -4 }, { 60032, 10, -4 }, { -60494, 10, -4 }, { 1287, 10, -4 }, { 3351, 10, -3 }, { 34405, 10, -4 }, { -34916, 10, -4 }, { -33859, 10, -4 }, { 9063, 10, -4 }, { -8442, 10, -4 }, { 26409, 10, -4 }, { 27102, 10, -4 }, { -2765, 10, -3 }, { -26505, 10, -4 }, { 9037, 10, -4 }, { -8722, 10, -4 }, { 51086, 10, -4 }, { 52151, 10, -4 }, { -52393, 10, -4 }, { -51491, 10, -4 }, { 9385, 10, -4 }, { -825, 10, -3 }, { 58313, 10, -4 }, { 59381, 10, -4 }, { 70208, 10, -4 }, { -59812, 10, -4 }, { -58901, 10, -4 }, { -70645, 10, -4 }, { 10287, 10, -4 }, { -7445, 10, -4 }, { 1493, 10, -4 } }, y { { 9624, 10, -4 }, { 12399, 10, -4 }, { 12056, 10, -4 }, { -6395, 10, -4 }, { 17824, 10, -4 }, { 13354, 10, -4 }, { 12384, 10, -4 }, { -29584, 10, -4 }, { 10076, 10, -4 }, { 9382, 10, -4 }, { -1528, 10, -3 }, { 10918, 10, -4 }, { 9864, 10, -4 }, { -3972, 10, -3 }, { 13791, 10, -4 }, { 13286, 10, -4 }, { -53979, 10, -4 }, { 7285, 10, -4 }, { 23795, 10, -4 }, { 22805, 10, -4 }, { 6247, 10, -4 }, { -30941, 10, -4 }, { -3127, 10, -3 }, { -393, 10, -4 }, { 1643, 10, -3 }, { 15697, 10, -4 }, { -1106, 10, -4 }, { -13352, 10, -4 }, { -136, 10, -2 }, { 511, 10, -4 }, { 1728, 10, -3 }, { 15898, 10, -4 }, { -654, 10, -4 }, { -37872, 10, -4 }, { -38554, 10, -4 }, { 7336, 10, -4 }, { 24212, 10, -4 }, { 11996, 10, -4 }, { 23838, 10, -4 }, { 721, 10, -3 }, { 11391, 10, -4 }, { -5556, 10, -3 }, { -56265, 10, -4 }, { -61071, 10, -4 } }, z { { 8627, 10, -4 }, { -1099, 10, -4 }, { -1148, 10, -4 }, { 1107, 10, -3 }, { 21216, 10, -4 }, { -6904, 10, -4 }, { -7041, 10, -4 }, { 5224, 10, -4 }, { 3958, 10, -4 }, { 386, 10, -3 }, { 26, 10, -4 }, { -2175, 10, -4 }, { -2262, 10, -4 }, { -618, 10, -3 }, { -13192, 10, -4 }, { -13035, 10, -4 }, { -945, 10, -4 }, { -15791, 10, -4 }, { -10035, 10, -4 }, { -10281, 10, -4 }, { -15867, 10, -4 }, { 11754, 10, -4 }, { 11568, 10, -4 }, { 7025, 10, -4 }, { 12734, 10, -4 }, { 12627, 10, -4 }, { 6931, 10, -4 }, { -6087, 10, -4 }, { -6133, 10, -4 }, { 1079, 10, -4 }, { 6478, 10, -4 }, { 6654, 10, -4 }, { 596, 10, -4 }, { -12566, 10, -4 }, { -12446, 10, -4 }, { -21864, 10, -4 }, { -1648, 10, -3 }, { -9585, 10, -4 }, { -15866, 10, -4 }, { -22, 10, -1 }, { -9405, 10, -4 }, { 5083, 10, -4 }, { 5248, 10, -4 }, { -9279, 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 "00007A7D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 16658, 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 { "12516196 113 9799689302891430964", "12555020 224 18341626888898731260", "13052359 8 18339361993192099226", "13257819 37 18335432295468412518", "13968360 50 18336255752463189543", "167882 2 18190184494900235826", "17539 30 17979634868348234870", "17980427 23 12829787236113767337", "18006028 8 10231757773082685132", "187816 3 18202288008792810304", "18915476 22 18265066751574069147", "19427546 20 17976270346193876964", "20388580 30 17909819943450561239", "20602899 9 18342185478875096504", "20645477 70 18191853536882689301", "22849339 104 18195552469786505334", "23598288 3 17753347648831979294", "266924 1 17771914835312960161", "298252 57 18114180856324521416", "3060560 45 18335696135309619909", "3250762 1 17623842835321768817", "5104073 3 9294136142554839237", "58779409 8 18266454485023668023", "59025328 239 16262054880935753150", "6025842 7 18265604408607307439", "81539 233 18261106331880624381" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33022, 10, -2 }, { 1083, 10, -2 }, { 514, 10, -2 }, { 125, 10, -2 }, { 66, 10, -2 }, { 1356, 10, -2 }, { 28, 10, -2 }, { -1301, 10, -2 }, { -687, 10, -2 }, { -49, 10, -2 }, { -54, 10, -2 }, { 0, 10, 0 }, { -62, 10, -2 }, { -3, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 586076, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2148, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 82, 172, 169, 159, 113, 60, 17, 138, 65, 35, 167, 118, 62, 142, 50, 27, 158, 91, 55, 3, 187, 64, 128, 63, 144, 143, 4, 129, 22, 5, 147, 61, 161, 2, 177, 76, 21, 53, 179, 81, 98, 125, 148, 136, 155, 79, 103, 131, 25, 107, 57, 86, 116, 15, 97, 133, 124, 154, 94, 39, 152, 28, 75, 31, 115, 96, 122, 24, 164, 45, 43, 6, 184, 102, 168, 89, 137, 29, 20, 119, 186, 153, 182, 38, 134, 23, 58, 114, 121, 7, 175, 19, 88, 132, 69, 87, 163, 126, 83, 51, 171, 77, 127, 105, 30, 80, 112, 156, 73, 146, 176, 47, 13, 66, 101, 16, 100, 150, 72, 34, 173, 54, 165, 37, 56, 181, 157, 183, 151, 149, 36, 10, 33, 95, 141, 48, 120, 104, 71, 160, 85, 185, 99, 135, 78, 123, 180, 59, 70, 46, 68, 9, 130, 110, 49, 174, 106, 74, 111, 84, 14, 108, 162, 93, 40, 8, 18, 109, 117, 32, 44, 145, 67, 170, 92, 12, 140, 139, 90, 11, 41, 178, 26, 52, 42, 166 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 1.51", "10 0.28", "11 0.28", "2 -0.55", "3 -0.55", "4 -0.55", "5 -0.7", "9 0.28" } }, { 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 { 12, 10, 0 } }, { 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 { "4", "1 15 hydrophobe", "1 16 hydrophobe", "1 17 hydrophobe", "1 5 acceptor" } } }, count { heavy-atom 17, 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 } }