PC-Compounds ::= { { id { id cid 56115444 }, 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 }, element { 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 14, 7, 8, 32, 10, 16, 39, 14, 19, 45, 6, 7, 9, 8, 11, 13, 12, 14, 30, 31, 15, 20, 33, 17, 34, 18, 35, 36, 37, 38, 25, 26, 21, 22, 18, 40, 41, 23, 24, 42, 43, 44, 23, 46, 24, 47, 48, 49, 27, 50, 28, 51, 29, 52, 29, 53, 54 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 3, top 15, bottom 20, below 33, parity any, type tetrahedral } }, 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 }, conformers { { x { { -16787, 10, -4 }, { -57391, 10, -4 }, { 46085, 10, -4 }, { -8223, 10, -4 }, { -4249, 10, -3 }, { -49513, 10, -4 }, { -47557, 10, -4 }, { -58801, 10, -4 }, { -31688, 10, -4 }, { 51791, 10, -4 }, { -48858, 10, -4 }, { -675, 10, -2 }, { -4405, 10, -3 }, { -181, 10, -2 }, { 54249, 10, -4 }, { 32443, 10, -4 }, { -57498, 10, -4 }, { -66667, 10, -4 }, { 5463, 10, -4 }, { 6444, 10, -3 }, { 27515, 10, -4 }, { 23881, 10, -4 }, { 14025, 10, -4 }, { 10392, 10, -4 }, { 53096, 10, -4 }, { 57669, 10, -4 }, { 55361, 10, -4 }, { 59934, 10, -4 }, { 5878, 10, -3 }, { -34462, 10, -4 }, { -3036, 10, -3 }, { -62856, 10, -4 }, { 45048, 10, -4 }, { -41764, 10, -4 }, { -74642, 10, -4 }, { -3326, 10, -3 }, { -49065, 10, -4 }, { -46948, 10, -4 }, { 52053, 10, -4 }, { -57036, 10, -4 }, { -73282, 10, -4 }, { 72051, 10, -4 }, { 68844, 10, -4 }, { 62251, 10, -4 }, { -11011, 10, -4 }, { 34085, 10, -4 }, { 27119, 10, -4 }, { 10313, 10, -4 }, { 4388, 10, -4 }, { 5045, 10, -3 }, { 58844, 10, -4 }, { 54467, 10, -4 }, { 6264, 10, -3 }, { 60555, 10, -4 } }, y { { 21, 10, -2 }, { 16164, 10, -4 }, { -16492, 10, -4 }, { -15074, 10, -4 }, { -289, 10, -4 }, { -714, 10, -4 }, { 10191, 10, -4 }, { 9713, 10, -4 }, { -9445, 10, -4 }, { -7745, 10, -4 }, { -8993, 10, -4 }, { 12284, 10, -4 }, { 15213, 10, -4 }, { -6636, 10, -4 }, { 5924, 10, -4 }, { -16139, 10, -4 }, { -6539, 10, -4 }, { 3943, 10, -4 }, { -15428, 10, -4 }, { -14094, 10, -4 }, { -24959, 10, -4 }, { -6965, 10, -4 }, { -24604, 10, -4 }, { -661, 10, -3 }, { 17345, 10, -4 }, { 7098, 10, -4 }, { 29942, 10, -4 }, { 19694, 10, -4 }, { 31116, 10, -4 }, { -19782, 10, -4 }, { -9061, 10, -4 }, { 24151, 10, -4 }, { -6785, 10, -4 }, { -17202, 10, -4 }, { 20442, 10, -4 }, { 16902, 10, -4 }, { 24681, 10, -4 }, { 7954, 10, -4 }, { -22933, 10, -4 }, { -12891, 10, -4 }, { 567, 10, -3 }, { -15586, 10, -4 }, { -7764, 10, -4 }, { -23883, 10, -4 }, { -21839, 10, -4 }, { -32153, 10, -4 }, { 144, 10, -4 }, { -3153, 10, -3 }, { 763, 10, -4 }, { 16562, 10, -4 }, { -1598, 10, -4 }, { 38834, 10, -4 }, { 2061, 10, -3 }, { 40923, 10, -4 } }, z { { 1766, 10, -4 }, { -8928, 10, -4 }, { 2436, 10, -4 }, { -11764, 10, -4 }, { -9015, 10, -4 }, { 3354, 10, -4 }, { -16349, 10, -4 }, { 3152, 10, -4 }, { -13244, 10, -4 }, { 12208, 10, -4 }, { 14737, 10, -4 }, { 13809, 10, -4 }, { -29777, 10, -4 }, { -6747, 10, -4 }, { 6192, 10, -4 }, { -1125, 10, -4 }, { 25472, 10, -4 }, { 24993, 10, -4 }, { -818, 10, -3 }, { 17949, 10, -4 }, { -10744, 10, -4 }, { 4964, 10, -4 }, { -14271, 10, -4 }, { 1437, 10, -4 }, { 14117, 10, -4 }, { -7279, 10, -4 }, { 8569, 10, -4 }, { -12827, 10, -4 }, { -4903, 10, -4 }, { -1081, 10, -3 }, { -24128, 10, -4 }, { -11848, 10, -4 }, { 20814, 10, -4 }, { 15273, 10, -4 }, { 13446, 10, -4 }, { -30559, 10, -4 }, { -32039, 10, -4 }, { -37442, 10, -4 }, { -2645, 10, -4 }, { 34278, 10, -4 }, { 33444, 10, -4 }, { 10199, 10, -4 }, { 25732, 10, -4 }, { 2236, 10, -3 }, { -18839, 10, -4 }, { -15564, 10, -4 }, { 12483, 10, -4 }, { -21781, 10, -4 }, { 6577, 10, -4 }, { 24628, 10, -4 }, { -13684, 10, -4 }, { 14739, 10, -4 }, { -23305, 10, -4 }, { -922, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035840F400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 839304, 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 { 50839, 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 18186525405986162179", "10319926 262 17022620849648683981", "10554248 39 17988916730771988310", "10906281 52 17918001580760000455", "11456790 92 17749655317910252464", "12013929 112 15912228441508756876", "12342043 65 16661756658521792074", "12422481 6 17895181212931093596", "12596602 18 17095520682225539704", "13782708 43 9511462216895066833", "14840074 17 18202004343345634421", "15183329 4 17846494859264413160", "15326921 28 15070563217823297245", "15348495 7 17894346674794162642", "16096371 109 18337946797368714266", "18393751 57 18411424982384385583", "19377110 9 15502380036304591823", "19958102 18 11743843555658865629", "20691028 202 17846503595533445747", "21033648 29 18263084310982388599", "21033650 10 14476973280976478547", "21136928 126 14945869506314661916", "21315764 119 14045751417030948956", "21814621 53 17459461169802047248", "23081809 10 17203320079410051743", "23522609 53 17203060620530334401", "23559900 14 11599712983395615415", "23569914 152 9365138020102235027", "25269216 80 15338263701059514093", "2748736 6 17989198261493186490", "2838139 119 18201707440856627692", "312425 54 16226320434993793280", "3178227 256 18334573504891293826", "328310 630 18131630088998943949", "3504750 166 13551730921502167983", "3610482 184 16630807695305871663", "38570 142 16917082057156395399", "3882209 13 17174914445973934531", "394071 54 18272657843960460148", "397830 11 17749111114286421099", "4258327 124 18202557389932205197", "5104073 3 17530965752556979533", "5364581 5 18041284369669840901", "59682541 52 14405197144560896916", "6608658 132 15984830294513746827" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57599, 10, -2 }, { 2242, 10, -2 }, { 28, 10, -1 }, { 231, 10, -2 }, { 37, 10, -1 }, { 91, 10, -2 }, { -13, 10, -2 }, { 124, 10, -1 }, { -908, 10, -2 }, { -542, 10, -2 }, { 7, 10, -1 }, { 366, 10, -2 }, { 29, 10, -2 }, { 55, 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 { 1258173, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3126, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 154, 73, 186, 113, 52, 169, 194, 132, 10, 84, 21, 146, 162, 136, 189, 54, 196, 149, 135, 143, 160, 127, 155, 74, 187, 101, 114, 108, 166, 131, 140, 177, 144, 25, 38, 56, 62, 179, 7, 198, 141, 175, 64, 45, 30, 134, 60, 138, 109, 117, 147, 96, 158, 65, 171, 182, 69, 190, 44, 66, 193, 26, 197, 77, 115, 110, 153, 199, 93, 43, 78, 35, 16, 86, 57, 76, 46, 31, 148, 161, 22, 72, 178, 152, 68, 55, 118, 98, 184, 20, 159, 176, 112, 82, 59, 94, 188, 100, 95, 90, 157, 61, 88, 192, 130, 107, 28, 123, 120, 195, 50, 129, 164, 12, 47, 167, 128, 124, 142, 105, 83, 79, 168, 116, 172, 150, 92, 37, 81, 145, 133, 89, 121, 85, 125, 41, 181, 106, 87, 17, 71, 40, 2, 180, 165, 156, 111, 24, 18, 170, 119, 75, 191, 70, 183, 104, 13, 49, 139, 33, 163, 99, 200, 185, 63, 11, 91, 137, 102, 103, 23, 173, 151, 122, 19, 97, 29, 8, 14, 5, 42, 32, 174, 34, 51, 27, 15, 67, 58, 6, 3, 39, 126, 9, 48, 53, 80, 4, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.57", "10 0.51", "11 -0.15", "12 -0.15", "13 0.18", "14 0.57", "15 -0.14", "16 0.1", "17 -0.15", "18 -0.15", "19 0.12", "2 0.03", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.87", "32 0.27", "34 0.15", "35 0.15", "39 0.4", "4 -0.55", "40 0.15", "41 0.15", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.18", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "7 -0.33", "8 -0.15", "9 0.24" } }, { 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 { 7, 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 { "10", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 cation", "1 3 donor", "1 4 donor", "5 2 5 6 7 8 rings", "6 15 25 26 27 28 29 rings", "6 16 19 21 22 23 24 rings", "6 6 8 11 12 17 18 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }