PC-Compounds ::= { { id { id cid 25793428 }, 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 }, element { cl, o, o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 11, 12, 13, 13, 13, 15, 15, 15, 16, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 24, 25, 25, 25 }, aid2 { 23, 14, 17, 20, 25, 13, 14, 16, 10, 11, 15, 11, 16, 10, 12, 17, 18, 31, 12, 14, 17, 26, 27, 19, 28, 29, 30, 20, 21, 32, 33, 34, 22, 23, 35, 24, 36, 24, 37, 38, 39, 40 }, order { single, double, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -45935, 10, -4 }, { 13502, 10, -4 }, { -6095, 10, -4 }, { -47049, 10, -4 }, { 14407, 10, -4 }, { 51249, 10, -4 }, { 34166, 10, -4 }, { 41185, 10, -4 }, { -22208, 10, -4 }, { 5259, 10, -3 }, { 38974, 10, -4 }, { 32853, 10, -4 }, { 938, 10, -4 }, { 19413, 10, -4 }, { 62053, 10, -4 }, { 22, 10, -1 }, { -9317, 10, -4 }, { -34435, 10, -4 }, { 72975, 10, -4 }, { -46621, 10, -4 }, { -3422, 10, -3 }, { -58593, 10, -4 }, { -46191, 10, -4 }, { -58379, 10, -4 }, { -47261, 10, -4 }, { -52, 10, -3 }, { -554, 10, -4 }, { 66054, 10, -4 }, { 57991, 10, -4 }, { 16684, 10, -4 }, { -23147, 10, -4 }, { 69026, 10, -4 }, { 80991, 10, -4 }, { 77332, 10, -4 }, { -25144, 10, -4 }, { -68124, 10, -4 }, { -67785, 10, -4 }, { -47161, 10, -4 }, { -38454, 10, -4 }, { -56383, 10, -4 } }, y { { 36857, 10, -4 }, { -3693, 10, -4 }, { 8522, 10, -4 }, { -21846, 10, -4 }, { -9032, 10, -4 }, { 566, 10, -3 }, { -4449, 10, -4 }, { 6391, 10, -4 }, { -8566, 10, -4 }, { 9333, 10, -4 }, { 284, 10, -4 }, { 87, 10, -3 }, { -14495, 10, -4 }, { -4028, 10, -4 }, { 7632, 10, -4 }, { -8922, 10, -4 }, { -3309, 10, -4 }, { -1442, 10, -4 }, { -2816, 10, -4 }, { -8226, 10, -4 }, { 125, 10, -2 }, { -107, 10, -3 }, { 19656, 10, -4 }, { 12871, 10, -4 }, { -28682, 10, -4 }, { -20831, 10, -4 }, { -20498, 10, -4 }, { 17698, 10, -4 }, { 728, 10, -3 }, { -13093, 10, -4 }, { -18694, 10, -4 }, { -12916, 10, -4 }, { -1134, 10, -4 }, { -2417, 10, -4 }, { 18361, 10, -4 }, { -6287, 10, -4 }, { 18316, 10, -4 }, { -39437, 10, -4 }, { -26147, 10, -4 }, { -26228, 10, -4 } }, z { { 896, 10, -4 }, { -20913, 10, -4 }, { 1737, 10, -4 }, { 2645, 10, -4 }, { 2061, 10, -4 }, { 1365, 10, -4 }, { 15307, 10, -4 }, { -17828, 10, -4 }, { 2242, 10, -4 }, { -1156, 10, -3 }, { 3628, 10, -4 }, { -8623, 10, -4 }, { 2405, 10, -4 }, { -10189, 10, -4 }, { 10692, 10, -4 }, { 13966, 10, -4 }, { 2077, 10, -4 }, { 2037, 10, -4 }, { 8995, 10, -4 }, { 2244, 10, -4 }, { 162, 10, -3 }, { 2032, 10, -4 }, { 1411, 10, -4 }, { 1617, 10, -4 }, { -9868, 10, -4 }, { -6418, 10, -4 }, { 11441, 10, -4 }, { 9053, 10, -4 }, { 20853, 10, -4 }, { 22664, 10, -4 }, { 2587, 10, -4 }, { 10529, 10, -4 }, { 16253, 10, -4 }, { -1045, 10, -4 }, { 1439, 10, -4 }, { 2197, 10, -4 }, { 1458, 10, -4 }, { -7895, 10, -4 }, { -15854, 10, -4 }, { -15398, 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 "0189939400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 68024, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35658, 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 { "10411042 1 18051408763640110235", "10595046 47 18334013912546691011", "11089746 13 18186519938566465528", "12107183 9 17683796610577016747", "12236239 1 18040434421253426138", "12390115 104 17986683571955267361", "12596602 18 16950572111622765521", "12616971 3 17313108561426089703", "12730499 353 16917354740356150542", "13073987 5 18334860459739040305", "13167372 99 18260548909819521688", "13631057 29 18339920528489177507", "14251764 18 17822291314898513380", "14341114 328 18040156201492569713", "14849402 71 17749678505991122092", "15238133 3 18333454236091806124", "1577012 14 18113340834210225020", "16988056 13 15597504985626985629", "17980427 23 18040441013964792727", "19377110 9 17967823747397324675", "19489759 90 18408604777364786787", "20511986 3 17968646147640418025", "21033648 29 17060330799925457609", "21033650 10 18192458319000058653", "21150785 3 16773789308263013493", "21315763 129 18340767130287142488", "23081809 10 17967818275398031614", "23402539 116 18410290336926778095", "23557571 272 18130516258050481949", "23559900 14 17983578507240515111", "2838139 119 18201708557801754480", "2916195 48 18272366503459473896", "300161 21 18186798067832360819", "32027 91 17769666308080193135", "34797466 226 17775291585845565741", "4325135 7 18407757045446915367", "5104073 3 18042411231612149401", "9849439 229 17834681492352770233" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46886, 10, -2 }, { 1781, 10, -2 }, { 239, 10, -2 }, { 127, 10, -2 }, { 1026, 10, -2 }, { 88, 10, -2 }, { -38, 10, -2 }, { 429, 10, -2 }, { 224, 10, -2 }, { -613, 10, -2 }, { -21, 10, -2 }, { 189, 10, -2 }, { -13, 10, -2 }, { -74, 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 { 999579, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2612, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 53, 99, 65, 35, 31, 24, 49, 112, 59, 51, 68, 106, 96, 54, 48, 30, 36, 104, 91, 76, 18, 100, 84, 4, 97, 58, 10, 94, 77, 16, 45, 92, 78, 19, 40, 101, 71, 6, 74, 79, 13, 67, 114, 110, 66, 39, 82, 14, 37, 111, 103, 56, 72, 26, 90, 25, 5, 98, 95, 105, 75, 86, 20, 41, 15, 8, 42, 28, 21, 80, 69, 93, 87, 17, 70, 107, 108, 2, 73, 102, 61, 55, 11, 44, 50, 43, 12, 3, 57, 62, 29, 88, 52, 81, 47, 32, 64, 89, 83, 22, 46, 34, 27, 38, 85, 9, 23, 60, 33, 109, 7, 113, 63 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.18", "10 -0.42", "11 -0.03", "12 0.14", "13 0.36", "14 0.72", "15 0.26", "16 0.45", "17 0.57", "18 0.12", "2 -0.57", "20 0.08", "21 -0.15", "22 -0.15", "23 0.18", "24 -0.15", "25 0.28", "3 -0.57", "30 0.06", "31 0.37", "35 0.15", "36 0.15", "37 0.15", "4 -0.36", "5 -0.42", "6 0.31", "7 -0.58", "8 -0.23", "9 -0.55" } }, { 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 { 6, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 9 donor", "5 6 8 10 11 12 rings", "6 18 20 21 22 23 24 rings", "6 5 7 11 12 14 16 rings" } } }, count { heavy-atom 25, 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 2 } } }