PC-Compounds ::= { { id { id cid 173669 }, 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 }, element { s, f, f, f, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16 }, aid2 { 13, 17, 17, 17, 17, 6, 10, 21, 7, 9, 18, 8, 19, 20, 11, 12, 22, 23, 24, 14, 25, 26, 13, 27, 15, 28, 16, 29, 30, 31, 16, 32, 33 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 7, bottom 9, below 18, 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 }, conformers { { x { { -30515, 10, -4 }, { -15366, 10, -4 }, { -24262, 10, -4 }, { -36545, 10, -4 }, { 20631, 10, -4 }, { 28643, 10, -4 }, { 21284, 10, -4 }, { 7935, 10, -4 }, { 42014, 10, -4 }, { 27273, 10, -4 }, { -3438, 10, -4 }, { 7314, 10, -4 }, { -15764, 10, -4 }, { 18781, 10, -4 }, { -501, 10, -3 }, { -1655, 10, -3 }, { -26424, 10, -4 }, { 30601, 10, -4 }, { 27542, 10, -4 }, { 19796, 10, -4 }, { 18649, 10, -4 }, { 47326, 10, -4 }, { 48727, 10, -4 }, { 40744, 10, -4 }, { 29312, 10, -4 }, { 36764, 10, -4 }, { -2699, 10, -4 }, { 16249, 10, -4 }, { 16846, 10, -4 }, { 9137, 10, -4 }, { 23869, 10, -4 }, { -562, 10, -3 }, { -26065, 10, -4 } }, y { { 3724, 10, -4 }, { -17693, 10, -4 }, { -14105, 10, -4 }, { -21599, 10, -4 }, { -1066, 10, -3 }, { 1301, 10, -4 }, { 1209, 10, -3 }, { 15865, 10, -4 }, { -2135, 10, -4 }, { -20648, 10, -4 }, { 897, 10, -3 }, { 26159, 10, -4 }, { 12462, 10, -4 }, { -33092, 10, -4 }, { 2965, 10, -3 }, { 22802, 10, -4 }, { -13091, 10, -4 }, { 5459, 10, -4 }, { 21086, 10, -4 }, { 8737, 10, -4 }, { -14623, 10, -4 }, { 7035, 10, -4 }, { -7515, 10, -4 }, { -8047, 10, -4 }, { -16523, 10, -4 }, { -23957, 10, -4 }, { 1117, 10, -4 }, { 31533, 10, -4 }, { -37835, 10, -4 }, { -30728, 10, -4 }, { -40395, 10, -4 }, { 37697, 10, -4 }, { 25664, 10, -4 } }, z { { 6799, 10, -4 }, { 8193, 10, -4 }, { -11462, 10, -4 }, { 4876, 10, -4 }, { 154, 10, -4 }, { 1432, 10, -4 }, { 9532, 10, -4 }, { 3562, 10, -4 }, { 7924, 10, -4 }, { -8182, 10, -4 }, { 7445, 10, -4 }, { -5693, 10, -4 }, { 1928, 10, -4 }, { -9762, 10, -4 }, { -11212, 10, -4 }, { -7401, 10, -4 }, { 1867, 10, -4 }, { -8546, 10, -4 }, { 10293, 10, -4 }, { 19892, 10, -4 }, { 9337, 10, -4 }, { 10743, 10, -4 }, { 1159, 10, -4 }, { 17067, 10, -4 }, { -18132, 10, -4 }, { -3861, 10, -4 }, { 14918, 10, -4 }, { -8738, 10, -4 }, { -8, 10, -3 }, { -14386, 10, -4 }, { -16137, 10, -4 }, { -18482, 10, -4 }, { -11814, 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 "0002A66500000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 243515, 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 { 15223, 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 { "10616163 171 18411419492814242354", "11322862 65 17975697195097086909", "116883 192 18335696148569029173", "12403259 327 16702029737547244739", "12553582 1 18335713766039158208", "14178342 30 18343301427432521760", "14251705 54 18412550907201084974", "14251745 187 18339631270319069874", "15099037 37 18336531751836548568", "17357779 13 18340189860790956615", "19141452 34 18412829053968291273", "20645476 183 16302072268000427720", "20645477 70 17829038064001466155", "20693207 138 17983868783132106246", "21665056 4 17472705723677491972", "22721475 48 18410014363824207656", "22802520 49 18339356344987981385", "22889148 1 17025416804333403157", "23402539 116 17967807233216747520", "23526113 38 17766816361266786472", "23557571 272 18335983048142156064", "23559900 14 18051968122683776546", "2748010 2 18047751490399690752", "3060560 45 17614006612900019317", "568465 68 17988343937064533296", "57210444 14 17109881145792662172", "598444 67 17906741297564736125", "7364860 26 17977107082484020625", "81228 2 18262246507921493481", "8809292 202 17979920410848586486", "9709674 26 18124587592458223286" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3269, 10, -1 }, { 588, 10, -2 }, { 378, 10, -2 }, { 11, 10, -1 }, { 237, 10, -2 }, { 111, 10, -2 }, { 11, 10, -2 }, { 326, 10, -2 }, { -79, 10, -2 }, { -68, 10, -2 }, { 131, 10, -2 }, { 6, 10, -2 }, { -7, 10, -2 }, { 141, 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 { 646485, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1979, 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 { 7, 57, 35, 24, 41, 78, 26, 95, 74, 98, 65, 34, 22, 100, 70, 92, 59, 29, 111, 28, 88, 44, 5, 97, 101, 37, 25, 81, 15, 99, 75, 69, 103, 51, 4, 32, 85, 55, 82, 64, 83, 66, 79, 8, 106, 20, 80, 1, 62, 76, 108, 50, 17, 104, 23, 10, 21, 6, 89, 110, 58, 12, 72, 16, 52, 43, 96, 87, 27, 36, 31, 71, 11, 46, 13, 33, 105, 60, 102, 49, 14, 109, 94, 38, 30, 19, 9, 56, 61, 42, 40, 48, 73, 47, 107, 67, 93, 90, 2, 45, 3, 68, 77, 91, 86, 63, 18, 39, 54, 84, 53 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.33", "10 0.27", "11 -0.15", "12 -0.15", "13 0.1", "15 -0.15", "16 -0.15", "17 1.25", "2 -0.34", "21 0.36", "27 0.15", "28 0.15", "3 -0.34", "32 0.15", "33 0.15", "4 -0.34", "5 -0.9", "6 0.27", "7 0.14", "8 -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 { 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 { "3", "1 5 cation", "1 5 donor", "6 8 11 12 13 15 16 rings" } } }, count { heavy-atom 17, 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 1 } } }