PC-Compounds ::= { { id { id cid 56496208 }, 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 }, element { s, s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 19, 21, 22, 23, 10, 15, 12, 16, 14, 8, 11, 14, 22, 24, 9, 29, 30, 10, 13, 12, 20, 31, 32, 17, 18, 33, 19, 16, 34, 35, 36, 37, 18, 38, 39, 40, 41, 42, 43, 44, 22, 45, 46, 24, 25, 26, 27, 47, 28, 48, 28, 49, 50 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { 26407, 10, -4 }, { 47325, 10, -4 }, { -33511, 10, -4 }, { -5822, 10, -3 }, { 9437, 10, -4 }, { -3822, 10, -4 }, { 29249, 10, -4 }, { -8977, 10, -4 }, { -21894, 10, -4 }, { -34013, 10, -4 }, { -8577, 10, -4 }, { -4598, 10, -3 }, { -21732, 10, -4 }, { 5264, 10, -4 }, { -45728, 10, -4 }, { -57595, 10, -4 }, { -45794, 10, -4 }, { -33657, 10, -4 }, { 9642, 10, -4 }, { 423, 10, -4 }, { 35641, 10, -4 }, { 36433, 10, -4 }, { 4219, 10, -3 }, { 32439, 10, -4 }, { 46482, 10, -4 }, { 268, 10, -2 }, { 4074, 10, -3 }, { 31025, 10, -4 }, { -1665, 10, -4 }, { -9604, 10, -4 }, { -18718, 10, -4 }, { -9569, 10, -4 }, { -12424, 10, -4 }, { -46099, 10, -4 }, { -45533, 10, -4 }, { -57, 10, -1 }, { -66924, 10, -4 }, { -55041, 10, -4 }, { -33494, 10, -4 }, { 9539, 10, -4 }, { 2747, 10, -4 }, { -3302, 10, -4 }, { 732, 10, -4 }, { 1071, 10, -3 }, { 45753, 10, -4 }, { 31229, 10, -4 }, { 54061, 10, -4 }, { 19191, 10, -4 }, { 43918, 10, -4 }, { 26667, 10, -4 } }, y { { -3455, 10, -3 }, { -5213, 10, -4 }, { 7037, 10, -4 }, { 6422, 10, -4 }, { -11177, 10, -4 }, { -10946, 10, -4 }, { -2615, 10, -4 }, { 2364, 10, -4 }, { 2409, 10, -4 }, { 4728, 10, -4 }, { -17998, 10, -4 }, { 454, 10, -3 }, { 201, 10, -4 }, { -16854, 10, -4 }, { 12616, 10, -4 }, { 4974, 10, -4 }, { 2466, 10, -4 }, { 283, 10, -4 }, { -30945, 10, -4 }, { -15422, 10, -4 }, { -26286, 10, -4 }, { -11415, 10, -4 }, { 10787, 10, -4 }, { 10167, 10, -4 }, { 23005, 10, -4 }, { 2222, 10, -3 }, { 34784, 10, -4 }, { 34419, 10, -4 }, { 8184, 10, -4 }, { 7472, 10, -4 }, { -14597, 10, -4 }, { -28716, 10, -4 }, { -1433, 10, -4 }, { 23224, 10, -4 }, { 11941, 10, -4 }, { -5713, 10, -4 }, { 8903, 10, -4 }, { 2433, 10, -4 }, { -1368, 10, -4 }, { -33237, 10, -4 }, { -37839, 10, -4 }, { -20789, 10, -4 }, { -4758, 10, -4 }, { -18638, 10, -4 }, { -30512, 10, -4 }, { -2854, 10, -3 }, { 23366, 10, -4 }, { 22042, 10, -4 }, { 44349, 10, -4 }, { 43681, 10, -4 } }, z { { -7618, 10, -4 }, { -8188, 10, -4 }, { 14284, 10, -4 }, { -554, 10, -4 }, { -15534, 10, -4 }, { 3679, 10, -4 }, { 10025, 10, -4 }, { 1771, 10, -4 }, { -5727, 10, -4 }, { 784, 10, -4 }, { 15633, 10, -4 }, { -6425, 10, -4 }, { -19502, 10, -4 }, { -5408, 10, -4 }, { 19201, 10, -4 }, { 13662, 10, -4 }, { -20221, 10, -4 }, { -26745, 10, -4 }, { -1799, 10, -4 }, { 2754, 10, -3 }, { 5548, 10, -4 }, { 3451, 10, -4 }, { -4322, 10, -4 }, { 5678, 10, -4 }, { -9749, 10, -4 }, { 10397, 10, -4 }, { -4902, 10, -4 }, { 504, 10, -3 }, { -3995, 10, -4 }, { 11443, 10, -4 }, { 17969, 10, -4 }, { 1371, 10, -3 }, { -24841, 10, -4 }, { 16429, 10, -4 }, { 30122, 10, -4 }, { 16071, 10, -4 }, { 17821, 10, -4 }, { -25926, 10, -4 }, { -3748, 10, -3 }, { 8823, 10, -4 }, { -6783, 10, -4 }, { 36321, 10, -4 }, { 30008, 10, -4 }, { 25735, 10, -4 }, { 5735, 10, -4 }, { 15311, 10, -4 }, { -17514, 10, -4 }, { 18148, 10, -4 }, { -8969, 10, -4 }, { 8682, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035E105000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 696864, 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 { 40712, 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 { "10165383 225 17676500445168794198", "10615611 76 17845667958159376561", "10937287 8 18123467452335009836", "11578080 2 18192176933985981411", "12403259 415 17748826293756936317", "12616971 3 18202275866977760639", "12633257 1 18114452423222805618", "12788726 201 17488762115511916696", "13583140 156 17532077320163775939", "14251764 75 18194410115528278284", "14468879 13 18044369659321219698", "14848178 96 18338792424715154516", "151778 21 18336830883276217188", "20465049 17 18341067271792653806", "21033648 144 18334850675439848452", "21033648 29 17458335347204992709", "21033650 10 16271940310538634794", "21315764 119 16056055557754004444", "21792961 116 17823991039870074754", "22122407 14 18269005189498701185", "23557571 272 16733266742706941181", "23559900 14 18335980892063532674", "238 59 18341609343773113270", "341906 21 15502650460441096487", "38570 142 18271822262615852268", "474 4 18341892999949346125", "5252454 2 18190178074008622020", "57724786 102 18336837475893176884", "6034566 193 17900827355268737276", "633830 44 18273497896413080476", "6823239 73 16371011759041985942" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55636, 10, -2 }, { 1225, 10, -2 }, { 364, 10, -2 }, { 211, 10, -2 }, { 977, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { -665, 10, -2 }, { -87, 10, -2 }, { -692, 10, -2 }, { 22, 10, -2 }, { 257, 10, -2 }, { 27, 10, -2 }, { -4, 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 { 1172106, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 315, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 2, 152, 159, 121, 36, 161, 158, 64, 37, 119, 134, 48, 44, 18, 13, 27, 141, 72, 12, 24, 28, 86, 32, 69, 39, 47, 56, 95, 103, 127, 169, 21, 25, 166, 133, 11, 116, 139, 142, 89, 53, 136, 43, 160, 40, 59, 61, 55, 147, 99, 87, 33, 102, 15, 107, 162, 77, 8, 109, 88, 42, 154, 167, 60, 145, 46, 38, 66, 63, 100, 92, 168, 4, 35, 83, 23, 130, 49, 94, 140, 126, 118, 111, 113, 29, 125, 84, 73, 108, 41, 74, 155, 151, 51, 143, 131, 17, 115, 10, 137, 171, 31, 122, 91, 70, 6, 144, 19, 138, 14, 78, 153, 57, 54, 34, 7, 106, 67, 85, 30, 52, 93, 124, 58, 164, 120, 9, 123, 65, 170, 146, 50, 22, 114, 96, 80, 5, 82, 68, 104, 20, 157, 3, 172, 71, 97, 101, 110, 117, 128, 16, 75, 79, 76, 165, 26, 81, 62, 135, 148, 129, 132, 45, 112, 90, 163, 156, 149, 105, 98, 150 } } } } }, 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 -0.46", "10 0.08", "11 0.3", "12 0.08", "13 -0.15", "14 0.57", "15 0.28", "16 0.28", "17 -0.15", "18 -0.15", "19 0.29", "2 -0.08", "21 0.41", "22 0.2", "23 0.04", "24 0.23", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.36", "33 0.15", "38 0.15", "39 0.15", "4 -0.36", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "6 -0.66", "7 -0.57", "8 0.44", "9 -0.14" } }, { 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 { 88, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "5 2 7 22 23 24 rings", "6 23 24 25 26 27 28 rings", "6 3 4 10 12 15 16 rings", "6 9 10 12 13 17 18 rings" } } }, count { heavy-atom 28, 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 } } }