PC-Compounds ::= { { id { id cid 70559910 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 10, 35, 10, 4, 5, 6, 17, 7, 8, 10, 9, 18, 19, 11, 12, 20, 21, 22, 23, 24, 25, 13, 26, 27, 14, 28, 15, 29, 30, 31, 32, 16, 33, 16, 34, 36 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 6, below 17, 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, 34, 35, 36 }, conformers { { x { { 30975, 10, -4 }, { 36356, 10, -4 }, { 3867, 10, -4 }, { 13035, 10, -4 }, { 7762, 10, -4 }, { -11074, 10, -4 }, { 11416, 10, -4 }, { 9726, 10, -4 }, { 119, 10, -3 }, { 27878, 10, -4 }, { -17569, 10, -4 }, { -18201, 10, -4 }, { 5979, 10, -4 }, { -31194, 10, -4 }, { -31825, 10, -4 }, { -38322, 10, -4 }, { 5687, 10, -4 }, { 18587, 10, -4 }, { 6107, 10, -4 }, { 14033, 10, -4 }, { 18015, 10, -4 }, { 1192, 10, -4 }, { 9519, 10, -4 }, { 17408, 10, -4 }, { 161, 10, -4 }, { -9694, 10, -4 }, { 3298, 10, -4 }, { -12246, 10, -4 }, { -13565, 10, -4 }, { 16784, 10, -4 }, { 3729, 10, -4 }, { 1023, 10, -4 }, { -36264, 10, -4 }, { -37369, 10, -4 }, { 40484, 10, -4 }, { -48929, 10, -4 } }, y { { -6886, 10, -4 }, { -4827, 10, -4 }, { 1619, 10, -4 }, { -9865, 10, -4 }, { 1581, 10, -3 }, { -1216, 10, -4 }, { -11077, 10, -4 }, { -23774, 10, -4 }, { 27503, 10, -4 }, { -6898, 10, -4 }, { -9797, 10, -4 }, { 4781, 10, -4 }, { 41193, 10, -4 }, { -1238, 10, -3 }, { 2198, 10, -4 }, { -6382, 10, -4 }, { 1876, 10, -4 }, { 1706, 10, -3 }, { 16963, 10, -4 }, { -1767, 10, -4 }, { -18858, 10, -4 }, { -13761, 10, -4 }, { -23534, 10, -4 }, { -31084, 10, -4 }, { -27675, 10, -4 }, { 27169, 10, -4 }, { 26491, 10, -4 }, { -14395, 10, -4 }, { 1131, 10, -3 }, { 42225, 10, -4 }, { 42752, 10, -4 }, { 49082, 10, -4 }, { -19025, 10, -4 }, { 682, 10, -3 }, { -5023, 10, -4 }, { -8395, 10, -4 } }, z { { -13751, 10, -4 }, { 8079, 10, -4 }, { -3406, 10, -4 }, { 2395, 10, -4 }, { 1614, 10, -4 }, { -1753, 10, -4 }, { 17733, 10, -4 }, { -3459, 10, -4 }, { -5895, 10, -4 }, { -53, 10, -3 }, { -10626, 10, -4 }, { 8628, 10, -4 }, { -1311, 10, -4 }, { -9118, 10, -4 }, { 10137, 10, -4 }, { 1263, 10, -4 }, { -14262, 10, -4 }, { 31, 10, -3 }, { 12377, 10, -4 }, { 22867, 10, -4 }, { 21771, 10, -4 }, { 20577, 10, -4 }, { -14409, 10, -4 }, { -637, 10, -4 }, { 155, 10, -4 }, { -4805, 10, -4 }, { -1661, 10, -3 }, { -18901, 10, -4 }, { 15934, 10, -4 }, { -2721, 10, -4 }, { 9286, 10, -4 }, { -7054, 10, -4 }, { -16054, 10, -4 }, { 18254, 10, -4 }, { -15276, 10, -4 }, { 244, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0434A8A600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 440066, 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 { 35601, 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 { "10989021 7 18411417349409680125", "11132069 177 18201149971323752178", "12553582 1 18409732833176582135", "13132413 78 18341336625728466357", "14993402 34 18413110558688052007", "15490181 8 17762052546476124016", "16945 1 18408326587732303631", "19868273 325 18337386046079209037", "20361792 2 18410283705713466351", "20645477 70 18193266619561988519", "20671657 1 18049725414498374316", "20671657 53 18411128152208111999", "20711985 327 18411132554285755372", "21041028 32 18336278881010122417", "21061003 4 18259981582956438823", "21339142 126 18195241127105960122", "21524375 3 17543903967842850349", "22112679 90 18269855162824666637", "2255824 54 18266462186010552749", "23388829 49 18413671313897302153", "23402539 116 18412819167027513078", "23419403 2 14427336927608560523", "23557571 272 18265607685266485894", "23558518 356 17253151337738812388", "23598291 2 18200605786404258941", "2748010 2 18266718277641393004", "305870 269 17977666742592674373", "3286 77 17968376861643847347", "34934 24 18264206911689936729", "4175511 71 18340218435398533973", "474 4 18122340456515408496", "568465 68 17458926888829238459", "6992083 37 18201171948824341257", "7364860 26 18197498634905087333", "81228 2 17974008349289222969", "9981440 41 12760294888481662782" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31753, 10, -2 }, { 521, 10, -2 }, { 313, 10, -2 }, { 122, 10, -2 }, { 184, 10, -2 }, { 459, 10, -2 }, { -21, 10, -2 }, { -24, 10, -1 }, { -1, 10, -1 }, { -163, 10, -2 }, { 5, 10, -1 }, { -5, 10, -2 }, { -36, 10, -2 }, { -49, 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 { 641572, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1856, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 30, 40, 53, 63, 64, 65, 24, 19, 61, 58, 60, 62, 59, 26, 16, 17, 35, 33, 50, 44, 28, 32, 49, 42, 31, 54, 51, 10, 52, 41, 48, 21, 13, 39, 7, 11, 29, 18, 57, 27, 3, 46, 20, 6, 55, 45, 14, 4, 9, 36, 12, 8, 56, 47, 5, 23, 34, 38, 2, 22, 15, 37, 43, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.65", "10 0.66", "11 -0.15", "12 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "2 -0.57", "28 0.15", "29 0.15", "3 0.14", "33 0.15", "34 0.15", "35 0.5", "36 0.15", "4 0.06", "6 -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 { 5, 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 13 hydrophobe", "1 2 acceptor", "3 1 2 10 anion", "3 4 7 8 hydrophobe", "4 3 4 5 9 hydrophobe", "6 6 11 12 14 15 16 rings" } } }, count { heavy-atom 16, 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 } } }