PC-Compounds ::= { { id { id cid 70579864 }, 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 { cl, f, f, f, o, o, o, o, o, o, n, 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 }, charge { { aid 9, value -1 }, { aid 11, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 9, 10, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 25, 25, 25, 26, 27, 27, 28, 29 }, aid2 { 26, 30, 30, 30, 16, 21, 17, 24, 15, 24, 11, 11, 18, 13, 15, 31, 32, 20, 33, 34, 18, 19, 24, 17, 19, 22, 35, 36, 23, 37, 38, 39, 40, 26, 27, 23, 41, 42, 28, 29, 30, 28, 29, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, 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 }, conformers { { x { { 16039, 10, -4 }, { 48486, 10, -4 }, { 58188, 10, -4 }, { 49357, 10, -4 }, { -2229, 10, -4 }, { -14317, 10, -4 }, { 9948, 10, -4 }, { -37132, 10, -4 }, { -4958, 10, -3 }, { -57968, 10, -4 }, { -48693, 10, -4 }, { 265, 10, -3 }, { 17074, 10, -4 }, { -26085, 10, -4 }, { 663, 10, -4 }, { -13543, 10, -4 }, { -13636, 10, -4 }, { -36745, 10, -4 }, { -14484, 10, -4 }, { 18733, 10, -4 }, { 9936, 10, -4 }, { -24203, 10, -4 }, { -35803, 10, -4 }, { -26727, 10, -4 }, { 34297, 10, -4 }, { 19284, 10, -4 }, { 12769, 10, -4 }, { 31464, 10, -4 }, { 2495, 10, -3 }, { 47309, 10, -4 }, { -711, 10, -4 }, { -3828, 10, -4 }, { 20484, 10, -4 }, { 23617, 10, -4 }, { -19614, 10, -4 }, { -17282, 10, -4 }, { -6301, 10, -4 }, { 15769, 10, -4 }, { 12609, 10, -4 }, { 29185, 10, -4 }, { -23525, 10, -4 }, { -44029, 10, -4 }, { 5647, 10, -4 }, { 38791, 10, -4 }, { 26969, 10, -4 } }, y { { -22986, 10, -4 }, { -7648, 10, -4 }, { -15519, 10, -4 }, { 4287, 10, -4 }, { -30735, 10, -4 }, { 16553, 10, -4 }, { 27665, 10, -4 }, { 17025, 10, -4 }, { -536, 10, -4 }, { -3028, 10, -4 }, { -4547, 10, -4 }, { 50478, 10, -4 }, { 54988, 10, -4 }, { -3806, 10, -4 }, { 35441, 10, -4 }, { -24276, 10, -4 }, { 30593, 10, -4 }, { -11051, 10, -4 }, { -1042, 10, -3 }, { 70073, 10, -4 }, { -25254, 10, -4 }, { -31519, 10, -4 }, { -24907, 10, -4 }, { 10944, 10, -4 }, { -14296, 10, -4 }, { -21262, 10, -4 }, { -23767, 10, -4 }, { -15782, 10, -4 }, { -1829, 10, -3 }, { -8418, 10, -4 }, { 5354, 10, -3 }, { 55255, 10, -4 }, { 51771, 10, -4 }, { 50075, 10, -4 }, { 35336, 10, -4 }, { 33565, 10, -4 }, { -485, 10, -3 }, { 73554, 10, -4 }, { 75275, 10, -4 }, { 72882, 10, -4 }, { -42314, 10, -4 }, { -3069, 10, -3 }, { -26922, 10, -4 }, { -12645, 10, -4 }, { -17236, 10, -4 } }, z { { -30871, 10, -4 }, { 21467, 10, -4 }, { 3671, 10, -4 }, { 3312, 10, -4 }, { -8169, 10, -4 }, { -1999, 10, -4 }, { 208, 10, -4 }, { -5036, 10, -4 }, { 19855, 10, -4 }, { -278, 10, -4 }, { 8014, 10, -4 }, { -3043, 10, -4 }, { -864, 10, -4 }, { -1496, 10, -4 }, { -193, 10, -3 }, { -4225, 10, -4 }, { -3318, 10, -4 }, { 384, 10, -3 }, { -5527, 10, -4 }, { -2056, 10, -4 }, { -4464, 10, -4 }, { 111, 10, -3 }, { 5145, 10, -4 }, { -3063, 10, -4 }, { 3585, 10, -4 }, { -14016, 10, -4 }, { 9113, 10, -4 }, { -9993, 10, -4 }, { 13137, 10, -4 }, { 789, 10, -3 }, { -13014, 10, -4 }, { 4395, 10, -4 }, { 905, 10, -3 }, { -8166, 10, -4 }, { 4541, 10, -4 }, { -1321, 10, -3 }, { -10018, 10, -4 }, { -12001, 10, -4 }, { 5378, 10, -4 }, { -433, 10, -4 }, { 215, 10, -3 }, { 9285, 10, -4 }, { 16692, 10, -4 }, { -17395, 10, -4 }, { 2376, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0434F69800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 781938, 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 { 45756, 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 17976814295169860315", "10256941 240 17323485538339332452", "10305334 12 17766286757371035844", "10498660 4 18194403290729773311", "10670039 82 18264500486085444910", "10675989 125 16964897339631821101", "12156800 1 11555099199302036799", "12596602 18 17313108519057068178", "12788726 201 18117017518951143486", "13402501 40 18270956847610708626", "13965767 371 17030505240967282343", "14363568 33 18263934395772626913", "15927050 60 17618791691830228886", "15961568 22 18413110554672497294", "16120349 306 17475517656093960097", "17627616 140 17759798539276134500", "20642791 268 18057909986710042435", "21796203 349 17974890320950064416", "24771293 8 18201439143482977721", "469060 322 18267600034701127395" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55724, 10, -2 }, { 955, 10, -2 }, { 803, 10, -2 }, { 151, 10, -2 }, { 178, 10, -2 }, { 1984, 10, -2 }, { 59, 10, -2 }, { -37, 10, -1 }, { -43, 10, -1 }, { -778, 10, -2 }, { 149, 10, -2 }, { -99, 10, -2 }, { -155, 10, -2 }, { -2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1176142, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3138, 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, 5, 133, 45, 30, 13, 40, 147, 207, 84, 140, 144, 172, 179, 62, 17, 82, 60, 177, 69, 39, 184, 117, 102, 180, 151, 42, 100, 53, 166, 163, 149, 104, 170, 98, 87, 123, 33, 74, 14, 130, 132, 135, 194, 52, 202, 54, 8, 89, 103, 175, 57, 29, 169, 55, 34, 160, 78, 80, 153, 187, 159, 203, 24, 164, 47, 143, 66, 152, 131, 136, 114, 127, 43, 106, 193, 4, 174, 111, 41, 186, 121, 65, 146, 31, 58, 76, 158, 49, 205, 21, 107, 141, 115, 22, 142, 23, 197, 113, 139, 18, 154, 124, 6, 211, 128, 92, 112, 176, 90, 99, 125, 71, 210, 156, 26, 37, 19, 196, 77, 3, 190, 64, 44, 35, 79, 97, 27, 93, 70, 86, 48, 81, 157, 183, 15, 50, 12, 145, 10, 116, 36, 32, 85, 28, 126, 56, 75, 59, 108, 206, 91, 83, 134, 68, 25, 129, 181, 94, 122, 110, 105, 9, 72, 208, 61, 67, 162, 204, 192, 182, 16, 96, 101, 195, 51, 167, 88, 120, 155, 2, 198, 7, 161, 165, 20, 173, 171, 63, 109, 38, 118, 189, 95, 11, 188, 138, 137, 209, 119, 150, 201, 46, 168, 148, 185, 73, 191, 199, 200, 178 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.18", "10 -0.52", "11 0.91", "12 0.06", "14 0.09", "15 0.45", "16 0.08", "17 0.34", "18 0.13", "19 -0.15", "2 -0.34", "21 0.08", "22 -0.15", "23 -0.15", "24 0.63", "25 -0.14", "26 0.18", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 1.16", "37 0.15", "4 -0.34", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.17", "6 -0.43", "7 -0.57", "8 -0.57", "9 -0.52" } }, { 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 { 1, 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 { "9", "1 10 acceptor", "1 20 hydrophobe", "1 5 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "1 9 anion", "6 14 16 18 19 22 23 rings", "6 21 25 26 27 28 29 rings" } } }, count { heavy-atom 30, 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 3 } } }