PC-Compounds ::= { { id { id cid 60565611 }, 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, 55, 56, 57, 58 }, element { o, o, o, o, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 12, 12, 12, 13, 14, 14, 14, 16, 16, 17, 18, 18, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 24, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34 }, aid2 { 11, 15, 20, 25, 11, 14, 15, 10, 15, 38, 20, 21, 45, 19, 25, 49, 10, 11, 16, 13, 13, 17, 20, 35, 24, 36, 37, 17, 39, 40, 19, 23, 41, 42, 43, 44, 22, 26, 25, 27, 28, 29, 46, 47, 48, 30, 50, 31, 51, 32, 52, 33, 53, 31, 54, 55, 34, 56, 34, 57, 58 }, order { double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { -52811, 10, -4 }, { -43655, 10, -4 }, { 14241, 10, -4 }, { 25452, 10, -4 }, { -4888, 10, -3 }, { -2679, 10, -3 }, { 19328, 10, -4 }, { 37109, 10, -4 }, { -30729, 10, -4 }, { -21997, 10, -4 }, { -45094, 10, -4 }, { -3504, 10, -4 }, { -8361, 10, -4 }, { -63054, 10, -4 }, { -40102, 10, -4 }, { -25866, 10, -4 }, { -12243, 10, -4 }, { 24019, 10, -4 }, { 31404, 10, -4 }, { 10677, 10, -4 }, { 33449, 10, -4 }, { 40528, 10, -4 }, { 12404, 10, -4 }, { -66959, 10, -4 }, { 33707, 10, -4 }, { 40272, 10, -4 }, { 5443, 10, -3 }, { 1436, 10, -3 }, { -289, 10, -4 }, { 54175, 10, -4 }, { 61254, 10, -4 }, { 3621, 10, -4 }, { -11026, 10, -4 }, { -9071, 10, -4 }, { -1911, 10, -4 }, { -68916, 10, -4 }, { -65499, 10, -4 }, { -20102, 10, -4 }, { -32485, 10, -4 }, { -8641, 10, -4 }, { 20432, 10, -4 }, { 3098, 10, -3 }, { 39734, 10, -4 }, { 2473, 10, -3 }, { 15235, 10, -4 }, { -77578, 10, -4 }, { -65231, 10, -4 }, { -61184, 10, -4 }, { 44144, 10, -4 }, { 35593, 10, -4 }, { 60099, 10, -4 }, { 24192, 10, -4 }, { -1933, 10, -4 }, { 59504, 10, -4 }, { 72078, 10, -4 }, { 5143, 10, -4 }, { -20912, 10, -4 }, { -17437, 10, -4 } }, y { { -16795, 10, -4 }, { 14231, 10, -4 }, { -35104, 10, -4 }, { 9543, 10, -4 }, { -1149, 10, -4 }, { 1867, 10, -4 }, { -13484, 10, -4 }, { 21205, 10, -4 }, { -14383, 10, -4 }, { -7822, 10, -4 }, { -11019, 10, -4 }, { -2051, 10, -3 }, { -10864, 10, -4 }, { 2272, 10, -4 }, { 5581, 10, -4 }, { -24058, 10, -4 }, { -27095, 10, -4 }, { 40065, 10, -4 }, { 34181, 10, -4 }, { -23726, 10, -4 }, { -13772, 10, -4 }, { -2682, 10, -4 }, { 31553, 10, -4 }, { 11106, 10, -4 }, { 9603, 10, -4 }, { -25386, 10, -4 }, { -3204, 10, -4 }, { 21583, 10, -4 }, { 33658, 10, -4 }, { -25909, 10, -4 }, { -14819, 10, -4 }, { 13716, 10, -4 }, { 25793, 10, -4 }, { 15822, 10, -4 }, { -5815, 10, -4 }, { -6987, 10, -4 }, { 7319, 10, -4 }, { 6457, 10, -4 }, { -29304, 10, -4 }, { -34603, 10, -4 }, { 5013, 10, -3 }, { 41373, 10, -4 }, { 4075, 10, -3 }, { 33539, 10, -4 }, { -4466, 10, -4 }, { 13692, 10, -4 }, { 6197, 10, -4 }, { 20413, 10, -4 }, { 20648, 10, -4 }, { -34374, 10, -4 }, { 5329, 10, -4 }, { 19836, 10, -4 }, { 41379, 10, -4 }, { -34941, 10, -4 }, { -1523, 10, -3 }, { 5944, 10, -4 }, { 27434, 10, -4 }, { 9727, 10, -4 } }, z { { -9722, 10, -4 }, { 2403, 10, -3 }, { -6426, 10, -4 }, { 20008, 10, -4 }, { 7203, 10, -4 }, { 15069, 10, -4 }, { 1145, 10, -4 }, { 3705, 10, -4 }, { -2421, 10, -4 }, { 6199, 10, -4 }, { -2104, 10, -4 }, { -2778, 10, -4 }, { 6048, 10, -4 }, { 7603, 10, -4 }, { 15977, 10, -4 }, { -11274, 10, -4 }, { -11425, 10, -4 }, { -5475, 10, -4 }, { 6522, 10, -4 }, { -2959, 10, -4 }, { 2222, 10, -4 }, { 6853, 10, -4 }, { -9989, 10, -4 }, { -4065, 10, -4 }, { 10728, 10, -4 }, { -1404, 10, -4 }, { 786, 10, -3 }, { -19545, 10, -4 }, { -4602, 10, -4 }, { -398, 10, -4 }, { 4235, 10, -4 }, { -23716, 10, -4 }, { -8773, 10, -4 }, { -18329, 10, -4 }, { 13188, 10, -4 }, { 7261, 10, -4 }, { 17006, 10, -4 }, { 21189, 10, -4 }, { -18109, 10, -4 }, { -18413, 10, -4 }, { -2982, 10, -4 }, { -13864, 10, -4 }, { 9246, 10, -4 }, { 15184, 10, -4 }, { 338, 10, -3 }, { -3476, 10, -4 }, { -13691, 10, -4 }, { -4013, 10, -4 }, { -3605, 10, -4 }, { -5136, 10, -4 }, { 11497, 10, -4 }, { -2383, 10, -3 }, { 2865, 10, -4 }, { -3228, 10, -4 }, { 5026, 10, -4 }, { -31148, 10, -4 }, { -4586, 10, -4 }, { -21612, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039C286B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 919478, 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 { 55849, 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 { "10006869 2 17901090929095843391", "10708813 3 18123470746005194172", "11513181 2 17985832768513352574", "12156800 1 16838300790885826540", "12166972 35 18412260675123440627", "12422481 6 18260546732329118621", "12633257 1 18272653446045512232", "12717326 135 15866012605825099821", "13402501 40 18336261228625288318", "14117953 113 18341049618822868247", "144659 39 14332828461630896178", "14790565 3 17469326293618751740", "14840074 17 18261116304710277060", "14955137 171 18334867120880219523", "17818456 19 18130793394735534393", "17980427 23 18202007590741655199", "20764821 26 18265315245607624878", "23559900 14 18060127748291274163", "25019877 29 17561081363263033831", "3493558 16 17774452568031495947", "350125 39 18413103957745168130", "4112364 45 18271259253071205513", "4144715 1 18042692869840458099", "469060 322 16516538668223618054", "513202 73 17898853444408480698", "513532 50 18129112280470281596", "5265222 85 17395030076647753276", "9555976 147 17560809840242109435" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6563, 10, -1 }, { 1298, 10, -2 }, { 469, 10, -2 }, { 169, 10, -2 }, { 755, 10, -2 }, { 257, 10, -2 }, { 2, 10, -2 }, { -401, 10, -2 }, { -45, 10, -1 }, { -413, 10, -2 }, { 165, 10, -2 }, { 89, 10, -2 }, { 86, 10, -2 }, { -66, 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 { 1429552, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3537, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 140, 174, 130, 96, 116, 138, 202, 112, 199, 190, 79, 31, 134, 23, 210, 119, 128, 93, 197, 69, 70, 132, 156, 53, 121, 146, 12, 126, 66, 21, 58, 91, 81, 120, 68, 189, 171, 61, 144, 182, 14, 148, 177, 118, 65, 196, 114, 4, 44, 73, 39, 206, 211, 166, 113, 200, 95, 170, 33, 183, 149, 55, 56, 178, 28, 100, 49, 84, 145, 136, 102, 153, 101, 163, 164, 155, 115, 186, 109, 152, 181, 20, 108, 131, 133, 154, 26, 150, 172, 74, 35, 205, 62, 169, 179, 18, 98, 52, 83, 97, 17, 168, 41, 8, 159, 54, 5, 104, 137, 46, 99, 106, 207, 110, 72, 192, 124, 125, 160, 127, 19, 51, 11, 147, 82, 92, 85, 47, 2, 87, 188, 90, 165, 105, 34, 208, 6, 71, 40, 194, 135, 24, 157, 142, 193, 57, 187, 94, 141, 3, 30, 162, 80, 16, 180, 15, 175, 75, 198, 63, 88, 173, 32, 77, 209, 38, 161, 60, 64, 195, 27, 204, 13, 36, 45, 176, 129, 185, 167, 158, 184, 203, 9, 86, 122, 29, 76, 67, 78, 111, 151, 10, 43, 107, 37, 59, 191, 201, 139, 117, 89, 7, 22, 103, 123, 25, 50, 42, 143, 48 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.57", "10 0.12", "11 0.54", "12 0.09", "13 -0.15", "14 0.3", "15 0.69", "16 -0.15", "17 -0.15", "18 0.14", "19 0.3", "2 -0.57", "20 0.54", "21 0.12", "22 0.09", "23 -0.14", "25 0.54", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.15", "38 0.37", "39 0.15", "4 -0.57", "40 0.15", "45 0.37", "49 0.37", "5 -0.42", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.55", "7 -0.55", "8 -0.73", "9 0.09" } }, { 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 donor", "1 8 donor", "6 21 22 26 27 30 31 rings", "6 23 28 29 32 33 34 rings", "6 5 6 9 10 11 15 rings", "6 9 10 12 13 16 17 rings" } } }, count { heavy-atom 34, 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 45 } } }