PC-Compounds ::= { { id { id cid 53301271 }, 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 { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 12, 25, 12, 14, 23, 27, 7, 14, 18, 7, 8, 11, 12, 9, 28, 10, 29, 30, 10, 15, 16, 13, 17, 14, 20, 21, 31, 19, 32, 22, 33, 34, 35, 36, 21, 24, 23, 37, 38, 23, 39, 40, 41, 42, 26, 43, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 11, bottom 8, below 12, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 6, bottom 9, below 28, parity clockwise, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 16508, 10, -4 }, { 5795, 10, -4 }, { 12734, 10, -4 }, { 32283, 10, -4 }, { -1473, 10, -4 }, { -1067, 10, -4 }, { -8967, 10, -4 }, { -12377, 10, -4 }, { -21295, 10, -4 }, { -23254, 10, -4 }, { 7943, 10, -4 }, { 7283, 10, -4 }, { 11494, 10, -4 }, { 7558, 10, -4 }, { -30363, 10, -4 }, { -3421, 10, -3 }, { 13235, 10, -4 }, { -4254, 10, -4 }, { -43296, 10, -4 }, { 19611, 10, -4 }, { -41378, 10, -4 }, { 21312, 10, -4 }, { 2441, 10, -3 }, { -55177, 10, -4 }, { 25166, 10, -4 }, { 34755, 10, -4 }, { 37025, 10, -4 }, { -12154, 10, -4 }, { -16141, 10, -4 }, { -9659, 10, -4 }, { -29099, 10, -4 }, { -35622, 10, -4 }, { 11173, 10, -4 }, { -166, 10, -3 }, { 1611, 10, -4 }, { -14874, 10, -4 }, { 22379, 10, -4 }, { -48522, 10, -4 }, { 24843, 10, -4 }, { -63725, 10, -4 }, { -53151, 10, -4 }, { -57895, 10, -4 }, { 19181, 10, -4 }, { 30787, 10, -4 }, { 41534, 10, -4 }, { 40681, 10, -4 }, { 29262, 10, -4 }, { 28774, 10, -4 }, { 4355, 10, -3 }, { 43112, 10, -4 } }, y { { -23325, 10, -4 }, { -23558, 10, -4 }, { -1954, 10, -4 }, { 36055, 10, -4 }, { -13369, 10, -4 }, { -8129, 10, -4 }, { -13548, 10, -4 }, { -4141, 10, -4 }, { -4834, 10, -4 }, { 364, 10, -4 }, { 3547, 10, -4 }, { -19172, 10, -4 }, { 5994, 10, -4 }, { -3293, 10, -4 }, { -2118, 10, -4 }, { 8289, 10, -4 }, { 12028, 10, -4 }, { -24034, 10, -4 }, { 11143, 10, -4 }, { 16978, 10, -4 }, { 5984, 10, -4 }, { 22915, 10, -4 }, { 2545, 10, -3 }, { 19709, 10, -4 }, { -33858, 10, -4 }, { -37302, 10, -4 }, { 44179, 10, -4 }, { -23898, 10, -4 }, { -12708, 10, -4 }, { 3782, 10, -4 }, { -6121, 10, -4 }, { 1215, 10, -3 }, { 10206, 10, -4 }, { -33602, 10, -4 }, { -2287, 10, -3 }, { -23997, 10, -4 }, { 18997, 10, -4 }, { 818, 10, -3 }, { 28943, 10, -4 }, { 13468, 10, -4 }, { 26723, 10, -4 }, { 25696, 10, -4 }, { -42662, 10, -4 }, { -30556, 10, -4 }, { -45345, 10, -4 }, { -28537, 10, -4 }, { -4043, 10, -3 }, { 49039, 10, -4 }, { 38528, 10, -4 }, { 52137, 10, -4 } }, z { { 5546, 10, -4 }, { 26011, 10, -4 }, { -30346, 10, -4 }, { -4987, 10, -4 }, { -16028, 10, -4 }, { 8753, 10, -4 }, { -3538, 10, -4 }, { 18764, 10, -4 }, { -3359, 10, -4 }, { 9487, 10, -4 }, { 4974, 10, -4 }, { 14686, 10, -4 }, { -8385, 10, -4 }, { -1927, 10, -3 }, { -13483, 10, -4 }, { 12492, 10, -4 }, { 1489, 10, -3 }, { -25588, 10, -4 }, { 23, 10, -2 }, { -11675, 10, -4 }, { -106, 10, -2 }, { 11582, 10, -4 }, { -1716, 10, -4 }, { 514, 10, -3 }, { 9898, 10, -4 }, { -1298, 10, -4 }, { 5745, 10, -4 }, { -1624, 10, -4 }, { 24485, 10, -4 }, { 25778, 10, -4 }, { -23476, 10, -4 }, { 22538, 10, -4 }, { 25408, 10, -4 }, { -20957, 10, -4 }, { -34736, 10, -4 }, { -28143, 10, -4 }, { -21998, 10, -4 }, { -18499, 10, -4 }, { 19879, 10, -4 }, { 793, 10, -3 }, { 13306, 10, -4 }, { -362, 10, -3 }, { 12487, 10, -4 }, { 18705, 10, -4 }, { 1687, 10, -4 }, { -4121, 10, -4 }, { -1024, 10, -3 }, { 11062, 10, -4 }, { 12487, 10, -4 }, { 1329, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032D501700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 899469, 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 { 35827, 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 17248703590035068225", "10948715 1 18268431406919840317", "11578080 2 17607564359909149569", "11582403 64 18270965776990161316", "11640471 11 18267563875361028913", "11725454 13 18197786693829363869", "12173636 292 17831015002755630904", "12788726 201 17036117114098027050", "12930653 34 18116720814310668907", "13134695 92 18191586341691244319", "13590594 115 17977107851325377993", "14713325 29 17412191232141175085", "14955137 171 18121227480566216195", "15163728 17 18190755312685578701", "15238133 3 17686921422982273937", "15463212 79 17910662495310884448", "16945 1 18335702706619904794", "17980427 23 17416095336239050155", "17980427 26 18338788009625768828", "1813 80 17982734064966892671", "20600515 1 17983301417367053643", "21304303 282 17765409321263509996", "21756936 100 17975695309707073568", "22121540 332 17169809116573211892", "22907989 373 16910885428428731557", "23352939 185 16881625955234926270", "23419403 2 17315329476267268246", "23559900 14 17023762108875476649", "238 59 17773900703641794829", "394222 165 18341891913480824291", "474 4 18334566984434307193", "5895379 119 17412753813208152081", "6823239 73 15792598269903635841", "9981440 41 18122057864984143720" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52719, 10, -2 }, { 691, 10, -2 }, { 445, 10, -2 }, { 23, 10, -1 }, { 84, 10, -1 }, { 16, 10, -1 }, { 76, 10, -2 }, { 482, 10, -2 }, { -51, 10, -2 }, { -789, 10, -2 }, { -6, 10, -1 }, { -28, 10, -2 }, { -126, 10, -2 }, { -9, 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 { 1162359, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2859, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 4, 6, 5, 2, 3, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.43", "10 -0.14", "11 -0.14", "12 0.66", "13 0.09", "14 0.54", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.3", "19 -0.14", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 0.14", "25 0.28", "27 0.28", "3 -0.57", "31 0.15", "32 0.15", "33 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "5 -0.66", "6 0.2", "7 0.44", "8 0.14", "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 { 44, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "5 6 7 8 9 10 rings", "6 11 13 17 20 22 23 rings", "6 5 6 7 11 13 14 rings", "6 9 10 15 16 19 21 rings" } } }, count { heavy-atom 27, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }