PC-Compounds ::= { { id { id cid 68684577 }, 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, 51 }, element { s, o, o, o, n, n, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 26, 26, 26, 27, 27, 27 }, aid2 { 18, 19, 16, 23, 26, 25, 27, 10, 13, 16, 17, 19, 8, 9, 10, 28, 11, 29, 30, 12, 31, 32, 15, 13, 33, 34, 14, 35, 36, 37, 38, 15, 39, 40, 41, 17, 18, 42, 20, 21, 22, 23, 43, 24, 44, 25, 25, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, double, single, single, single, single, single, single, 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, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 10, below 28, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { -15131, 10, -4 }, { 28587, 10, -4 }, { -38181, 10, -4 }, { -62018, 10, -4 }, { 25989, 10, -4 }, { -2206, 10, -4 }, { 44972, 10, -4 }, { 35757, 10, -4 }, { 54344, 10, -4 }, { 37494, 10, -4 }, { 26647, 10, -4 }, { 62931, 10, -4 }, { 18324, 10, -4 }, { 54183, 10, -4 }, { 41976, 10, -4 }, { 21517, 10, -4 }, { 7103, 10, -4 }, { 2004, 10, -4 }, { -14256, 10, -4 }, { -2656, 10, -3 }, { -26487, 10, -4 }, { -38523, 10, -4 }, { -38378, 10, -4 }, { -50412, 10, -4 }, { -50341, 10, -4 }, { -25543, 10, -4 }, { -73796, 10, -4 }, { 51299, 10, -4 }, { 41664, 10, -4 }, { 29793, 10, -4 }, { 60817, 10, -4 }, { 48534, 10, -4 }, { 20071, 10, -4 }, { 32611, 10, -4 }, { 69772, 10, -4 }, { 69151, 10, -4 }, { 11243, 10, -4 }, { 125, 10, -2 }, { 50885, 10, -4 }, { 60169, 10, -4 }, { 36516, 10, -4 }, { 7269, 10, -4 }, { -16952, 10, -4 }, { -39222, 10, -4 }, { -59311, 10, -4 }, { -27252, 10, -4 }, { -21431, 10, -4 }, { -18525, 10, -4 }, { -82122, 10, -4 }, { -73217, 10, -4 }, { -76096, 10, -4 } }, y { { -31808, 10, -4 }, { -26803, 10, -4 }, { 26759, 10, -4 }, { 13139, 10, -4 }, { -4114, 10, -4 }, { -10252, 10, -4 }, { 12441, 10, -4 }, { 22122, 10, -4 }, { 20411, 10, -4 }, { 1199, 10, -4 }, { 142, 10, -2 }, { 10986, 10, -4 }, { 4527, 10, -4 }, { 195, 10, -3 }, { -319, 10, -3 }, { -17254, 10, -4 }, { -20163, 10, -4 }, { -32515, 10, -4 }, { -15254, 10, -4 }, { -7896, 10, -4 }, { 6042, 10, -4 }, { -1473, 10, -3 }, { 13148, 10, -4 }, { -7624, 10, -4 }, { 6314, 10, -4 }, { 32971, 10, -4 }, { 5394, 10, -4 }, { 7518, 10, -4 }, { 29201, 10, -4 }, { 28015, 10, -4 }, { 26934, 10, -4 }, { 26917, 10, -4 }, { 20959, 10, -4 }, { 8669, 10, -4 }, { 16698, 10, -4 }, { 4869, 10, -4 }, { 10214, 10, -4 }, { -1717, 10, -4 }, { 7443, 10, -4 }, { -6525, 10, -4 }, { -10817, 10, -4 }, { -41661, 10, -4 }, { 10912, 10, -4 }, { -25536, 10, -4 }, { -13581, 10, -4 }, { 43786, 10, -4 }, { 3031, 10, -3 }, { 30965, 10, -4 }, { 12426, 10, -4 }, { -278, 10, -4 }, { -975, 10, -4 } }, z { { -6171, 10, -4 }, { 1768, 10, -4 }, { 55, 10, -3 }, { 4894, 10, -4 }, { -4304, 10, -4 }, { -125, 10, -4 }, { -5207, 10, -4 }, { -12614, 10, -4 }, { 4044, 10, -4 }, { 1914, 10, -4 }, { -21756, 10, -4 }, { 12347, 10, -4 }, { -13521, 10, -4 }, { 20949, 10, -4 }, { 13873, 10, -4 }, { -1465, 10, -4 }, { -256, 10, -3 }, { -5971, 10, -4 }, { -1732, 10, -4 }, { -28, 10, -4 }, { -56, 10, -3 }, { 2155, 10, -4 }, { 1087, 10, -4 }, { 3804, 10, -4 }, { 327, 10, -3 }, { -172, 10, -3 }, { 7081, 10, -4 }, { -12752, 10, -4 }, { -18547, 10, -4 }, { -5532, 10, -4 }, { -1941, 10, -4 }, { 10711, 10, -4 }, { -27333, 10, -4 }, { -29115, 10, -4 }, { 18723, 10, -4 }, { 5689, 10, -4 }, { -7364, 10, -4 }, { -20388, 10, -4 }, { 2985, 10, -3 }, { 2448, 10, -3 }, { 19359, 10, -4 }, { -8314, 10, -4 }, { -2325, 10, -4 }, { 2949, 10, -4 }, { 5522, 10, -4 }, { -1838, 10, -4 }, { -11518, 10, -4 }, { 6449, 10, -4 }, { 8143, 10, -4 }, { 16433, 10, -4 }, { -1529, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04180B2100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 868255, 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 { 40625, 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 { "10 15 18260551138622354793", "10670039 82 18336844038697677084", "10939801 23 18261957478815370308", "12107183 9 18337377259404764786", "12403259 118 18261677081542654211", "12422481 6 18041267769547291396", "12596602 18 17386002918172656241", "12633257 1 16732985357750567546", "12760667 363 10737283537478954259", "12788726 201 17612887297447586022", "12925494 130 17977948978211515769", "12978246 48 18408324397283424821", "13402501 40 18130785689395887865", "13617811 41 18411976962912588609", "14294032 229 18058172911064475815", "14950920 106 17313104214940389490", "15238133 3 18340769346980494208", "17810953 82 18409735045079218214", "17818456 19 18336545006079100676", "18222031 100 10953740023361991703", "20511986 3 18042390478188165196", "20715895 44 18047184160112618005", "20739085 24 17675923218796569142", "21033648 29 18058717118085780514", "21315764 268 18263641771281829023", "21792934 111 18189058604184896545", "21859007 373 17169535325846966125", "22149856 69 18269297707231215411", "23559900 14 18266471909986212671", "245318 6 17679042605508295077", "3459 39 18200859751935948072", "3472631 163 17846215600374347396", "3680242 22 18335424568880373064", "38570 142 17170138051856512684", "469060 322 18267887114815887625", "474144 1 17677631914920772620", "5104073 3 18335710395165435203", "513532 50 17988373580986956302", "59682541 52 16199882691368953318", "6371009 1 18409721889800664741", "653340 110 18266740177727517276", "6700243 42 17337063802024268854", "7064713 232 18409726266350921868", "7808743 9 18341889744543808914", "7970288 3 8142091952550707761", "960060 61 12247680469710067850", "9961470 85 17763742092422673313", "9981440 41 18335425681593660987" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53193, 10, -2 }, { 1562, 10, -2 }, { 352, 10, -2 }, { 132, 10, -2 }, { 677, 10, -2 }, { 86, 10, -2 }, { -6, 10, -2 }, { -976, 10, -2 }, { 676, 10, -2 }, { 12, 10, -1 }, { -81, 10, -2 }, { -223, 10, -2 }, { -39, 10, -2 }, { -82, 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 { 1135459, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2979, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 48, 41, 75, 65, 15, 4, 20, 60, 52, 59, 50, 42, 27, 28, 78, 14, 35, 47, 10, 38, 51, 71, 18, 54, 7, 22, 32, 68, 76, 74, 77, 19, 8, 29, 53, 61, 30, 37, 11, 57, 67, 72, 2, 63, 36, 43, 13, 33, 49, 69, 5, 39, 6, 55, 34, 25, 16, 21, 45, 9, 70, 66, 3, 56, 73, 23, 44, 46, 58, 62, 31, 12, 40, 26, 64, 24, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.08", "10 -0.03", "13 0.3", "14 0.14", "15 -0.29", "16 0.72", "17 0.14", "18 -0.11", "19 0.33", "2 -0.57", "20 0.05", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.15", "25 0.08", "26 0.28", "27 0.28", "3 -0.36", "4 -0.36", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.47", "6 -0.57", "7 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 { 64, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "5 1 6 17 18 19 rings", "6 20 21 22 23 24 25 rings", "6 5 7 8 10 11 13 rings", "6 7 9 10 12 14 15 rings" } } }, count { heavy-atom 27, 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 } } }