PC-Compounds ::= { { id { id cid 40576885 }, 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 }, element { s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 10, 10, 11, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 9, 10, 12, 16, 22, 25, 12, 17, 9, 11, 8, 9, 27, 28, 12, 29, 30, 11, 13, 14, 18, 31, 19, 32, 17, 20, 21, 17, 33, 34, 19, 35, 36, 23, 37, 24, 38, 23, 24, 39, 40, 26, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, 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, 45 }, conformers { { x { { 42626, 10, -4 }, { 1432, 10, -3 }, { -60689, 10, -4 }, { 16951, 10, -4 }, { 4, 10, -3 }, { 33064, 10, -4 }, { 44544, 10, -4 }, { 3573, 10, -3 }, { 39663, 10, -4 }, { 34417, 10, -4 }, { 29984, 10, -4 }, { 21401, 10, -4 }, { 32068, 10, -4 }, { 22954, 10, -4 }, { -20574, 10, -4 }, { 478, 10, -4 }, { -6156, 10, -4 }, { 25087, 10, -4 }, { 20581, 10, -4 }, { -27691, 10, -4 }, { -26938, 10, -4 }, { -47532, 10, -4 }, { -41169, 10, -4 }, { -40417, 10, -4 }, { -65687, 10, -4 }, { -77055, 10, -4 }, { 54881, 10, -4 }, { 44721, 10, -4 }, { 39715, 10, -4 }, { 35866, 10, -4 }, { 35554, 10, -4 }, { 19385, 10, -4 }, { -219, 10, -4 }, { -441, 10, -3 }, { 23161, 10, -4 }, { 15166, 10, -4 }, { -23156, 10, -4 }, { -21603, 10, -4 }, { -46416, 10, -4 }, { -45323, 10, -4 }, { -58012, 10, -4 }, { -69311, 10, -4 }, { -85042, 10, -4 }, { -73615, 10, -4 }, { -81208, 10, -4 } }, y { { -3288, 10, -4 }, { 19984, 10, -4 }, { -3438, 10, -4 }, { 36304, 10, -4 }, { 2327, 10, -4 }, { -1413, 10, -4 }, { 19003, 10, -4 }, { 29191, 10, -4 }, { 5115, 10, -4 }, { -17048, 10, -4 }, { -14142, 10, -4 }, { 29192, 10, -4 }, { -29516, 10, -4 }, { -24084, 10, -4 }, { 5203, 10, -4 }, { 18798, 10, -4 }, { 8293, 10, -4 }, { -39176, 10, -4 }, { -36517, 10, -4 }, { 11933, 10, -4 }, { -4428, 10, -4 }, { -604, 10, -4 }, { 9029, 10, -4 }, { -7333, 10, -4 }, { -1818, 10, -4 }, { -11568, 10, -4 }, { 19871, 10, -4 }, { 21598, 10, -4 }, { 39297, 10, -4 }, { 275, 10, -2 }, { -31661, 10, -4 }, { -22111, 10, -4 }, { 1571, 10, -3 }, { 28446, 10, -4 }, { -48893, 10, -4 }, { -44154, 10, -4 }, { 19546, 10, -4 }, { -9803, 10, -4 }, { 14688, 10, -4 }, { -14847, 10, -4 }, { -3956, 10, -4 }, { 8445, 10, -4 }, { -9897, 10, -4 }, { -21877, 10, -4 }, { -10528, 10, -4 } }, z { { -10676, 10, -4 }, { -445, 10, -3 }, { -1211, 10, -4 }, { 11643, 10, -4 }, { -18477, 10, -4 }, { 13205, 10, -4 }, { 5357, 10, -4 }, { -2079, 10, -4 }, { 3923, 10, -4 }, { -4307, 10, -4 }, { 8632, 10, -4 }, { 274, 10, -3 }, { -10325, 10, -4 }, { 15777, 10, -4 }, { -7466, 10, -4 }, { -1009, 10, -4 }, { -9699, 10, -4 }, { -3037, 10, -4 }, { 9847, 10, -4 }, { 2466, 10, -4 }, { -15296, 10, -4 }, { -3258, 10, -4 }, { 4571, 10, -4 }, { -13192, 10, -4 }, { 12055, 10, -4 }, { 14265, 10, -4 }, { 1799, 10, -4 }, { 1602, 10, -3 }, { -576, 10, -4 }, { -12914, 10, -4 }, { -2038, 10, -3 }, { 25845, 10, -4 }, { 9475, 10, -4 }, { -2729, 10, -4 }, { -7511, 10, -4 }, { 15363, 10, -4 }, { 8732, 10, -4 }, { -23088, 10, -4 }, { 12212, 10, -4 }, { -19318, 10, -4 }, { 196, 10, -2 }, { 13308, 10, -4 }, { 6963, 10, -4 }, { 1291, 10, -3 }, { 24329, 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 "026B277500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 567897, 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 { 35595, 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 { "10316853 100 18113625624606815563", "10669705 251 17461177701750707171", "11014199 57 17761772858870816978", "11421498 54 18130787850286735968", "114674 6 18334011670943235674", "12107183 9 17911807864610610881", "12128747 34 18261389989202479301", "12553582 1 18268696247846760574", "12596602 18 17845939632010122531", "12778500 126 16415484831047930282", "13150687 139 17824005483828761596", "13533116 47 18411985780258082633", "13583140 156 18339063939657613517", "1361 2 18410574011201291315", "13617811 41 15430034375485857567", "13785724 45 17984715410942682511", "14863182 85 18409442601531707900", "15003188 105 17968374525076488210", "15110567 62 18408040719172769766", "15392192 104 17752222827642364809", "15475509 35 18260559935253797835", "16067690 210 16128665158406216787", "17818456 19 17773318924583754105", "20775530 9 18125146148607834006", "21197605 99 18118970432207686299", "21304303 94 18265071265959412836", "21344244 181 18271821125077259902", "21421861 104 18342173362677512644", "21623969 137 18186519934055279193", "23559900 14 17202776903348612909", "2818148 4 17766009303026207734", "3117164 225 18125727786222683145", "3178227 256 18335135428004061648", "345986 75 18059288743235005161", "3737641 26 18268710511538625870", "394071 54 18343585135892381191", "404807 78 17024331771114501570", "437795 51 18263659488037716934", "460360 51 18265892467368723141", "5104073 3 18270700697000878849", "70251023 43 18198071270458290526", "7097593 13 18271516516256731636", "86090 222 17749401368625022811" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51046, 10, -2 }, { 1421, 10, -2 }, { 424, 10, -2 }, { 148, 10, -2 }, { 3054, 10, -2 }, { 119, 10, -2 }, { -7, 10, -2 }, { 353, 10, -2 }, { 413, 10, -2 }, { -736, 10, -2 }, { 96, 10, -2 }, { 47, 10, -2 }, { 48, 10, -2 }, { 62, 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 { 1077451, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2878, 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, 122, 196, 142, 199, 89, 41, 47, 134, 73, 30, 64, 60, 101, 167, 21, 72, 10, 173, 83, 135, 201, 71, 205, 102, 40, 57, 160, 15, 75, 45, 200, 115, 126, 194, 76, 98, 24, 128, 139, 108, 195, 4, 22, 67, 70, 35, 56, 143, 20, 137, 32, 147, 19, 161, 52, 184, 69, 116, 99, 93, 183, 100, 81, 97, 125, 78, 110, 151, 42, 2, 27, 77, 111, 43, 175, 58, 31, 154, 121, 114, 131, 187, 182, 188, 36, 17, 192, 88, 54, 166, 28, 16, 68, 9, 163, 158, 39, 197, 65, 92, 3, 172, 103, 53, 33, 50, 49, 86, 113, 63, 186, 123, 37, 6, 162, 203, 79, 180, 156, 149, 171, 174, 23, 59, 181, 107, 74, 165, 148, 190, 153, 66, 51, 7, 144, 104, 117, 177, 48, 185, 106, 127, 178, 155, 170, 91, 169, 80, 105, 168, 87, 146, 95, 206, 198, 140, 141, 29, 61, 202, 176, 82, 150, 34, 138, 112, 189, 124, 179, 94, 5, 38, 46, 136, 157, 193, 25, 119, 129, 8, 18, 96, 145, 159, 14, 62, 55, 152, 109, 90, 12, 164, 13, 133, 26, 11, 85, 132, 118, 44, 120, 191, 84, 204, 130 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.08", "10 0.04", "11 0.23", "12 0.66", "13 -0.15", "14 -0.15", "15 0.09", "16 0.34", "17 0.42", "18 -0.15", "19 -0.15", "2 -0.43", "20 -0.15", "21 -0.15", "22 0.08", "23 -0.15", "24 -0.15", "25 0.28", "3 -0.36", "31 0.15", "32 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "5 -0.57", "6 -0.57", "7 0.18", "8 0.06", "9 0.2" } }, { 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 { 9, 10, 0 } }, { 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 1 6 9 10 11 rings", "6 10 11 13 14 18 19 rings", "6 15 20 21 22 23 24 rings" } } }, count { heavy-atom 26, 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 4 } } }