PC-Compounds ::= { { id { id cid 51198520 }, 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 }, element { s, f, f, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24 }, aid2 { 4, 5, 9, 16, 24, 24, 19, 24, 17, 10, 17, 28, 12, 13, 11, 12, 14, 15, 25, 14, 26, 27, 29, 30, 31, 32, 33, 34, 18, 19, 20, 21, 22, 35, 23, 36, 23, 37, 38, 39 }, order { double, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { 46663, 10, -4 }, { -25229, 10, -4 }, { -41919, 10, -4 }, { 59637, 10, -4 }, { 41475, 10, -4 }, { -25986, 10, -4 }, { -1105, 10, -4 }, { -1921, 10, -4 }, { 34675, 10, -4 }, { 11669, 10, -4 }, { 15528, 10, -4 }, { 21242, 10, -4 }, { 38534, 10, -4 }, { 28961, 10, -4 }, { 5491, 10, -4 }, { 47472, 10, -4 }, { -7487, 10, -4 }, { -21892, 10, -4 }, { -30667, 10, -4 }, { -26882, 10, -4 }, { -44432, 10, -4 }, { -40647, 10, -4 }, { -49423, 10, -4 }, { -33759, 10, -4 }, { 18837, 10, -4 }, { 4893, 10, -3 }, { 3214, 10, -3 }, { -8432, 10, -4 }, { -191, 10, -3 }, { 416, 10, -4 }, { 10185, 10, -4 }, { 5483, 10, -3 }, { 37652, 10, -4 }, { 50567, 10, -4 }, { -20158, 10, -4 }, { -51633, 10, -4 }, { -44533, 10, -4 }, { -60142, 10, -4 }, { -39462, 10, -4 } }, y { { -9557, 10, -4 }, { 30618, 10, -4 }, { 20768, 10, -4 }, { -699, 10, -3 }, { -23153, 10, -4 }, { 8211, 10, -4 }, { -19669, 10, -4 }, { 771, 10, -4 }, { 486, 10, -4 }, { 4755, 10, -4 }, { 16537, 10, -4 }, { -3271, 10, -4 }, { 12269, 10, -4 }, { 20294, 10, -4 }, { 2533, 10, -3 }, { -3397, 10, -4 }, { -10781, 10, -4 }, { -12276, 10, -4 }, { -275, 10, -3 }, { -23412, 10, -4 }, { -4359, 10, -4 }, { -25021, 10, -4 }, { -15495, 10, -4 }, { 20093, 10, -4 }, { -12384, 10, -4 }, { 15415, 10, -4 }, { 29448, 10, -4 }, { 7059, 10, -4 }, { 28946, 10, -4 }, { 19919, 10, -4 }, { 34149, 10, -4 }, { -9343, 10, -4 }, { -4447, 10, -4 }, { 7069, 10, -4 }, { -30903, 10, -4 }, { 2652, 10, -4 }, { -33696, 10, -4 }, { -16787, 10, -4 }, { 2126, 10, -3 } }, z { { -7058, 10, -4 }, { -9676, 10, -4 }, { -19539, 10, -4 }, { -957, 10, -4 }, { -7559, 10, -4 }, { -9485, 10, -4 }, { -5073, 10, -4 }, { 6424, 10, -4 }, { 705, 10, -4 }, { 6723, 10, -4 }, { 13115, 10, -4 }, { 519, 10, -4 }, { 7097, 10, -4 }, { 13302, 10, -4 }, { 19841, 10, -4 }, { -23724, 10, -4 }, { 777, 10, -4 }, { 2302, 10, -4 }, { -2874, 10, -4 }, { 906, 10, -3 }, { -1293, 10, -4 }, { 10642, 10, -4 }, { 5465, 10, -4 }, { -8734, 10, -4 }, { -4729, 10, -4 }, { 7307, 10, -4 }, { 18223, 10, -4 }, { 11053, 10, -4 }, { 12624, 10, -4 }, { 27896, 10, -4 }, { 24338, 10, -4 }, { -29181, 10, -4 }, { -28376, 10, -4 }, { -235, 10, -2 }, { 13164, 10, -4 }, { -5403, 10, -4 }, { 15895, 10, -4 }, { 6643, 10, -4 }, { 55, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030D3A3800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 715172, 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 { 3554, 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 { "10165383 225 18117843192661216357", "10366900 7 18261107513187113403", "10369192 42 17836360820064849428", "10498660 4 18041826351445529061", "1100329 8 17332531168064145794", "11370993 144 18272939362218809001", "11796584 16 18188485766932007818", "12236239 1 15864064394804059530", "12403259 226 18341610485917734083", "12403259 415 18411979178371135089", "12553582 1 17775295950028184886", "12596602 18 15864361293256210955", "12623949 98 17625840618196214783", "13134695 92 17203322351521604680", "13402501 40 18413106173800430867", "13583140 156 18342735217377545526", "13617811 41 17676768773113832279", "13673619 4 18339093699538670083", "13782708 43 18270967963508985535", "14251757 17 18413105044071077546", "14866123 147 17625840270345529274", "15081414 286 17988645263507076456", "15806764 133 18341332274931805305", "15961568 22 17752201953421707948", "17349148 13 16200153200861809222", "17357779 13 17703793566254251016", "17844677 252 18187932810813173796", "20511986 3 14045462180958566407", "20645477 70 17775289391459909054", "20693207 138 18340210781481605488", "21033648 29 18270666658150707376", "21033650 10 17894922793454916992", "21065201 7 18187919612072621090", "21279426 13 18267022752547781966", "21792961 116 18340775858372604270", "221357 26 18343015597295369953", "22182313 1 18342728654778150416", "2297311 6 18114751529045780923", "23175994 123 18060425724252202193", "23536364 44 18128545872788494636", "23557571 272 18260545657996307877", "23559900 14 18334852861546351915", "268830 7 16343702192004630314", "3004659 81 18261398806949848142", "3298306 158 18412543180470991382", "4098825 35 18187088377868204868", "46194498 28 18263930011006572020", "508706 21 18335409171791745501", "5281201 14 18340206387983594060", "5283173 99 18409726228081591344", "59755656 215 18335135376327544055", "6049 1 18339919428333568761", "7808743 9 17750511780806046637" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45475, 10, -2 }, { 1167, 10, -2 }, { 301, 10, -2 }, { 159, 10, -2 }, { 353, 10, -2 }, { 118, 10, -2 }, { -52, 10, -2 }, { -443, 10, -2 }, { -284, 10, -2 }, { -139, 10, -2 }, { 25, 10, -2 }, { 26, 10, -2 }, { 81, 10, -2 }, { 36, 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 { 957177, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2589, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 39, 63, 70, 32, 61, 3, 41, 12, 47, 31, 42, 71, 75, 48, 10, 26, 50, 68, 45, 33, 60, 66, 22, 49, 59, 57, 8, 78, 54, 69, 4, 35, 7, 76, 53, 77, 5, 40, 37, 29, 25, 44, 16, 21, 62, 2, 18, 17, 67, 34, 74, 11, 55, 43, 65, 20, 38, 15, 9, 36, 46, 52, 64, 56, 73, 14, 13, 24, 6, 30, 23, 27, 28, 72, 58, 51, 19 } } } } }, 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 1.2", "10 0.12", "11 -0.14", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.14", "16 0.11", "17 0.54", "18 0.09", "19 0.08", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.96", "25 0.15", "26 0.15", "27 0.15", "28 0.37", "3 -0.34", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.65", "5 -0.65", "6 -0.36", "7 -0.57", "8 -0.55", "9 -0.01" } }, { 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 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "6 18 19 20 21 22 23 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 24, 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 } } }