PC-Compounds ::= { { id { id cid 70608248 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 9, 10, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 7, 9, 10, 18, 8, 14, 38, 7, 8, 10, 8, 9, 11, 12, 15, 13, 16, 17, 14, 23, 14, 24, 25, 26, 27, 19, 28, 20, 29, 22, 30, 31, 21, 32, 21, 33, 34, 35, 36, 37 }, order { single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, 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 }, conformers { { x { { 407, 10, -3 }, { 22368, 10, -4 }, { -3441, 10, -4 }, { 50985, 10, -4 }, { 12623, 10, -4 }, { -1212, 10, -3 }, { 14472, 10, -4 }, { -1069, 10, -4 }, { -8943, 10, -4 }, { 23632, 10, -4 }, { -25934, 10, -4 }, { 27373, 10, -4 }, { 36525, 10, -4 }, { 38394, 10, -4 }, { -18942, 10, -4 }, { -32933, 10, -4 }, { -32158, 10, -4 }, { 28434, 10, -4 }, { -46157, 10, -4 }, { -45382, 10, -4 }, { -52381, 10, -4 }, { 20584, 10, -4 }, { 28852, 10, -4 }, { 45162, 10, -4 }, { -17186, 10, -4 }, { -29362, 10, -4 }, { -17763, 10, -4 }, { -28221, 10, -4 }, { -26836, 10, -4 }, { 28574, 10, -4 }, { 38736, 10, -4 }, { -51608, 10, -4 }, { -50229, 10, -4 }, { -62677, 10, -4 }, { 20218, 10, -4 }, { 10228, 10, -4 }, { 2508, 10, -3 }, { 57392, 10, -4 } }, y { { 23503, 10, -4 }, { -20709, 10, -4 }, { -16044, 10, -4 }, { 16847, 10, -4 }, { 1149, 10, -4 }, { 5673, 10, -4 }, { 14774, 10, -4 }, { -4158, 10, -4 }, { 1866, 10, -3 }, { -7299, 10, -4 }, { 1044, 10, -4 }, { 2008, 10, -3 }, { -198, 10, -3 }, { 1169, 10, -3 }, { 29711, 10, -4 }, { 674, 10, -4 }, { -3017, 10, -4 }, { -29323, 10, -4 }, { -3758, 10, -4 }, { -7449, 10, -4 }, { -7819, 10, -4 }, { -42248, 10, -4 }, { 3073, 10, -3 }, { -8439, 10, -4 }, { 34564, 10, -4 }, { 2643, 10, -3 }, { 3725, 10, -3 }, { 3803, 10, -4 }, { -2792, 10, -4 }, { -24661, 10, -4 }, { -31415, 10, -4 }, { -4047, 10, -4 }, { -10612, 10, -4 }, { -1127, 10, -3 }, { -4707, 10, -3 }, { -40316, 10, -4 }, { -49177, 10, -4 }, { 9646, 10, -4 } }, z { { -2369, 10, -4 }, { 5051, 10, -4 }, { 3502, 10, -4 }, { 134, 10, -4 }, { 1358, 10, -4 }, { -142, 10, -4 }, { -693, 10, -4 }, { 1738, 10, -4 }, { -2036, 10, -4 }, { 3014, 10, -4 }, { 126, 10, -4 }, { -1109, 10, -4 }, { 2596, 10, -4 }, { 537, 10, -4 }, { -406, 10, -3 }, { 12186, 10, -4 }, { -11677, 10, -4 }, { -4565, 10, -4 }, { 12443, 10, -4 }, { -11421, 10, -4 }, { 639, 10, -4 }, { -5253, 10, -4 }, { -2711, 10, -4 }, { 3981, 10, -4 }, { -1372, 10, -3 }, { -39, 10, -2 }, { 3798, 10, -4 }, { 21473, 10, -4 }, { -21157, 10, -4 }, { -14496, 10, -4 }, { -1486, 10, -4 }, { 21833, 10, -4 }, { -20611, 10, -4 }, { 838, 10, -4 }, { 4572, 10, -4 }, { -8237, 10, -4 }, { -12421, 10, -4 }, { 1442, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435657800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 725731, 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 { 3556, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10090160 65 18261950846936504366", "10906281 52 18115042890673359576", "10967382 1 18409448119883947776", "11471102 20 18335980960434433864", "11578080 2 16807278113014875750", "12107183 9 17696205707682822497", "12236239 1 17989210382513381473", "12553582 1 18411412925424183381", "13140716 1 18048598410916779584", "13533116 47 18201999920157060699", "13544653 18 18334014991005488445", "13862211 1 18336259137008026184", "13911987 19 18190184683425435261", "14223421 5 18336547101500992396", "14790565 3 18194409024427094060", "14863182 85 18335991938755782838", "15196674 1 18408319956260730529", "16945 1 18408886273684737744", "17138139 8 17413278593771474495", "17357779 13 18187071863386701045", "17492 89 18267300941674180823", "17818456 19 17343233926345069105", "200 152 18340481253258876253", "20028762 73 18129095813212565486", "20645477 70 18335411357661171159", "21054139 6 18128807736686420070", "21267235 1 18408890624881818818", "21279426 13 18117271455484146117", "21285901 2 17895459380830231477", "221490 88 18265336105810243478", "22182313 1 18261104123924920020", "2334 1 17687748650446439240", "23402539 116 18340764935579829805", "23557571 272 17095514098462623117", "23558518 356 18041850488808129201", "23559900 14 18123176910339199122", "266924 87 18336256851990953637", "2748010 2 18191860124629577660", "2871803 45 18334573542606495404", "312423 11 18338807693038782138", "33824 294 18408884053355249546", "3737641 26 18341905051627773687", "474229 33 18336263552508771504", "5104073 3 18336541616727906312", "59755656 215 18335139786978979694", "602551 16 15482382174916797949", "6669772 16 18272096024385265390", "7364860 26 18412265000329600346", "9709674 26 18335140838924408619" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42927, 10, -2 }, { 935, 10, -2 }, { 346, 10, -2 }, { 93, 10, -2 }, { 472, 10, -2 }, { 238, 10, -2 }, { 3, 10, -2 }, { 119, 10, -2 }, { 34, 10, -2 }, { -378, 10, -2 }, { -76, 10, -2 }, { 99, 10, -2 }, { 16, 10, -2 }, { 22, 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 { 942591, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2324, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 5, 3, 4, 2 } } } } }, 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 -0.16", "10 0.08", "11 0.03", "12 -0.15", "13 -0.15", "14 0.08", "15 0.14", "16 -0.15", "17 -0.15", "18 0.28", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "23 0.15", "24 0.15", "28 0.15", "29 0.15", "3 -0.57", "32 0.15", "33 0.15", "34 0.15", "38 0.45", "4 -0.53", "5 0.09", "6 -0.01", "7 0.08", "8 0.47", "9 -0.06" } }, { 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 { 3, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "6 1 5 6 7 8 9 rings", "6 11 16 17 19 20 21 rings", "6 5 7 10 12 13 14 rings" } } }, count { heavy-atom 22, 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 14 } } }