PC-Compounds ::= { { id { id cid 3145896 }, 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, 52, 53, 54 }, element { o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 6, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 18, 18, 18, 19, 19, 19, 22, 22, 22, 23, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28 }, aid2 { 16, 17, 24, 29, 20, 53, 21, 8, 8, 29, 13, 14, 22, 23, 11, 16, 17, 30, 15, 24, 31, 18, 19, 25, 26, 16, 32, 33, 17, 34, 35, 20, 21, 20, 36, 37, 21, 38, 39, 40, 41, 42, 43, 44, 45, 27, 46, 47, 48, 49, 50, 51, 28, 52, 29, 54 }, order { double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 11, above 10, top 15, bottom 24, below 31, 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, 52, 53, 54 }, conformers { { x { { -16697, 10, -4 }, { -17826, 10, -4 }, { 13464, 10, -4 }, { 16052, 10, -4 }, { -5425, 10, -4 }, { 35812, 10, -4 }, { 30445, 10, -4 }, { 29097, 10, -4 }, { -42264, 10, -4 }, { -12915, 10, -4 }, { -2903, 10, -4 }, { 22999, 10, -4 }, { -33472, 10, -4 }, { -34096, 10, -4 }, { 4813, 10, -4 }, { -20879, 10, -4 }, { -21504, 10, -4 }, { 2123, 10, -3 }, { 9375, 10, -4 }, { 13391, 10, -4 }, { 2467, 10, -4 }, { -54029, 10, -4 }, { -4803, 10, -3 }, { 5716, 10, -4 }, { 33205, 10, -4 }, { 28306, 10, -4 }, { 6939, 10, -4 }, { 16536, 10, -4 }, { 20196, 10, -4 }, { -7997, 10, -4 }, { -868, 10, -3 }, { -39034, 10, -4 }, { -30415, 10, -4 }, { -31065, 10, -4 }, { -40105, 10, -4 }, { 16075, 10, -4 }, { 31177, 10, -4 }, { 10591, 10, -4 }, { 2577, 10, -4 }, { -60127, 10, -4 }, { -50477, 10, -4 }, { -60564, 10, -4 }, { -54491, 10, -4 }, { -40178, 10, -4 }, { -54052, 10, -4 }, { 30136, 10, -4 }, { 4301, 10, -3 }, { 34533, 10, -4 }, { 37994, 10, -4 }, { 21396, 10, -4 }, { 29621, 10, -4 }, { 1779, 10, -4 }, { 21888, 10, -4 }, { 20277, 10, -4 } }, y { { -16098, 10, -4 }, { 27525, 10, -4 }, { 17092, 10, -4 }, { -2729, 10, -4 }, { -22759, 10, -4 }, { 43989, 10, -4 }, { 29643, 10, -4 }, { 33984, 10, -4 }, { 1495, 10, -4 }, { 421, 10, -3 }, { 793, 10, -4 }, { -34605, 10, -4 }, { -11018, 10, -4 }, { 12867, 10, -4 }, { -11542, 10, -4 }, { -8129, 10, -4 }, { 15908, 10, -4 }, { -25321, 10, -4 }, { -3655, 10, -3 }, { -12813, 10, -4 }, { -23454, 10, -4 }, { -1943, 10, -4 }, { 5911, 10, -4 }, { 12864, 10, -4 }, { -28729, 10, -4 }, { -48245, 10, -4 }, { 20002, 10, -4 }, { 29925, 10, -4 }, { 27728, 10, -4 }, { 7533, 10, -4 }, { -1059, 10, -4 }, { -18938, 10, -4 }, { -14973, 10, -4 }, { 10288, 10, -4 }, { 22023, 10, -4 }, { -30625, 10, -4 }, { -22685, 10, -4 }, { -42148, 10, -4 }, { -42268, 10, -4 }, { -10051, 10, -4 }, { -516, 10, -3 }, { 6727, 10, -4 }, { 1469, 10, -3 }, { 8525, 10, -4 }, { -207, 10, -3 }, { -18951, 10, -4 }, { -27455, 10, -4 }, { -3537, 10, -3 }, { -47185, 10, -4 }, { -52948, 10, -4 }, { -55139, 10, -4 }, { 1855, 10, -3 }, { -6198, 10, -4 }, { 3769, 10, -3 } }, z { { -17856, 10, -4 }, { -3185, 10, -4 }, { -1385, 10, -4 }, { -1787, 10, -3 }, { 1978, 10, -3 }, { -1111, 10, -4 }, { -16838, 10, -4 }, { -5014, 10, -4 }, { 84, 10, -4 }, { -5717, 10, -4 }, { 5223, 10, -4 }, { 387, 10, -4 }, { -1567, 10, -4 }, { 6455, 10, -4 }, { 1508, 10, -4 }, { -9444, 10, -4 }, { -1363, 10, -4 }, { -11766, 10, -4 }, { 715, 10, -3 }, { -8812, 10, -4 }, { 10349, 10, -4 }, { 9409, 10, -4 }, { -13509, 10, -4 }, { 8652, 10, -4 }, { 10356, 10, -4 }, { -4384, 10, -4 }, { 19926, 10, -4 }, { 16808, 10, -4 }, { 3731, 10, -4 }, { -14968, 10, -4 }, { 14377, 10, -4 }, { -6727, 10, -4 }, { 8189, 10, -4 }, { 16673, 10, -4 }, { 7024, 10, -4 }, { -19886, 10, -4 }, { -15603, 10, -4 }, { 16505, 10, -4 }, { 71, 10, -3 }, { 5265, 10, -4 }, { 19264, 10, -4 }, { 10899, 10, -4 }, { -12367, 10, -4 }, { -20679, 10, -4 }, { -17998, 10, -4 }, { 14204, 10, -4 }, { 5629, 10, -4 }, { 18974, 10, -4 }, { -9395, 10, -4 }, { -1147, 10, -3 }, { 4033, 10, -4 }, { 29304, 10, -4 }, { -24824, 10, -4 }, { 23333, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "003000A800000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 666529, 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 { 7114, 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 { "10190108 129 17833562558782427483", "107951 10 18051423064994307660", "11045515 52 17829619357348589716", "11578080 2 17752465586729179109", "12156800 1 15866065604771784330", "12160290 23 17108723875402056355", "12553582 1 18127414441222581951", "12788726 201 16822761250873072049", "13004483 165 17471285158880755650", "13140716 1 18198893906512349785", "133893 2 18049685694762023455", "13681431 1 18196074569604262696", "14081887 123 17473524872920571578", "14787075 74 18263646173618572090", "14955137 171 17981900644370324539", "15230672 131 18119534486985755716", "1813 80 17915177914862366015", "18785283 64 18334294292301297754", "20028762 73 17333658670722478359", "20600515 1 17553203198966713532", "21120745 212 17693954998775206926", "22907989 373 17112132400155641380", "23366157 5 18408321068873239189", "23557571 272 17551507747783926655", "23559900 14 18189887635582617109", "23566358 27 18411415129317834991", "283562 15 17479438484979102239", "3298306 158 18268434701602679620", "35225 105 17253116114759568678", "4409770 3 17544474618709075942", "458136 41 18338803428526810001", "5265222 85 18122911091072962844", "6442390 28 17979642556481586931", "6669772 16 18340487893309873764", "6786 2 18121504814993700858", "81228 2 17336755513170368120", "9981440 41 18120931973629954778" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55074, 10, -2 }, { 716, 10, -2 }, { 58, 10, -1 }, { 159, 10, -2 }, { 646, 10, -2 }, { 655, 10, -2 }, { -8, 10, -2 }, { -629, 10, -2 }, { 54, 10, -2 }, { -728, 10, -2 }, { -9, 10, -2 }, { -21, 10, -2 }, { 19, 10, -2 }, { -52, 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 { 1185059, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3013, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 7, 48, 54, 32, 55, 43, 46, 50, 10, 37, 40, 39, 19, 6, 52, 36, 8, 41, 26, 53, 49, 47, 31, 33, 5, 24, 35, 18, 34, 51, 4, 25, 45, 22, 29, 44, 42, 16, 14, 38, 21, 30, 28, 23, 3, 27, 11, 20, 13, 17, 9, 1, 15, 2, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.57", "10 0.12", "11 0.32", "13 0.06", "14 0.06", "15 -0.12", "16 0.45", "17 0.45", "18 0.14", "19 0.06", "2 -0.57", "20 -0.06", "21 0.49", "24 -0.04", "27 -0.15", "28 -0.15", "29 0.22", "3 -0.28", "4 -0.53", "5 -0.57", "52 0.15", "53 0.45", "54 0.15", "6 -0.52", "7 -0.52", "8 0.96" } }, { 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 { 54, 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 { "14", "1 1 acceptor", "1 10 anion", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "3 12 25 26 hydrophobe", "3 9 22 23 hydrophobe", "5 3 24 27 28 29 rings", "6 12 15 18 19 20 21 rings", "6 9 10 13 14 16 17 rings" } } }, count { heavy-atom 29, 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 15 } } }