PC-Compounds ::= { { id { id cid 60552884 }, 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 }, element { s, f, o, o, o, n, n, n, c, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 29, 29, 30 }, aid2 { 3, 4, 6, 9, 26, 18, 13, 34, 11, 18, 43, 25, 30, 12, 15, 11, 12, 17, 31, 32, 33, 20, 35, 36, 16, 18, 37, 38, 19, 39, 21, 40, 41, 19, 42, 44, 22, 23, 24, 25, 26, 45, 27, 46, 29, 47, 48, 28, 28, 49, 50, 30, 51, 52 }, order { double, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, double, single, single, double, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 944, 10, -3 }, { 73736, 10, -4 }, { 11857, 10, -4 }, { 2299, 10, -4 }, { -48786, 10, -4 }, { 2439, 10, -3 }, { -32827, 10, -4 }, { -32612, 10, -4 }, { 978, 10, -4 }, { -13721, 10, -4 }, { -22276, 10, -4 }, { -6964, 10, -4 }, { 33035, 10, -4 }, { -54519, 10, -4 }, { 2163, 10, -4 }, { -59333, 10, -4 }, { -12537, 10, -4 }, { -45349, 10, -4 }, { -4596, 10, -4 }, { 47574, 10, -4 }, { -47821, 10, -4 }, { 54039, 10, -4 }, { 54599, 10, -4 }, { -41815, 10, -4 }, { -42891, 10, -4 }, { 67531, 10, -4 }, { 6809, 10, -3 }, { 74557, 10, -4 }, { -31213, 10, -4 }, { -27027, 10, -4 }, { -26734, 10, -4 }, { -16077, 10, -4 }, { -7855, 10, -4 }, { 25198, 10, -4 }, { 31779, 10, -4 }, { 29953, 10, -4 }, { -63129, 10, -4 }, { -49598, 10, -4 }, { 8308, 10, -4 }, { -65242, 10, -4 }, { -66091, 10, -4 }, { -17749, 10, -4 }, { -30752, 10, -4 }, { -3674, 10, -4 }, { 48688, 10, -4 }, { 49662, 10, -4 }, { -45326, 10, -4 }, { -4715, 10, -3 }, { 73561, 10, -4 }, { 8506, 10, -3 }, { -26389, 10, -4 }, { -18805, 10, -4 } }, y { { -13439, 10, -4 }, { 20251, 10, -4 }, { -22752, 10, -4 }, { -18048, 10, -4 }, { 23527, 10, -4 }, { -6773, 10, -4 }, { 19967, 10, -4 }, { -29345, 10, -4 }, { 496, 10, -4 }, { 19352, 10, -4 }, { 27676, 10, -4 }, { 8218, 10, -4 }, { -123, 10, -4 }, { 9955, 10, -4 }, { 3909, 10, -4 }, { -2521, 10, -4 }, { 22765, 10, -4 }, { 18546, 10, -4 }, { 15042, 10, -4 }, { -916, 10, -4 }, { -11206, 10, -4 }, { 10259, 10, -4 }, { -12829, 10, -4 }, { -9434, 10, -4 }, { -2121, 10, -3 }, { 9522, 10, -4 }, { -13567, 10, -4 }, { -2391, 10, -4 }, { -17607, 10, -4 }, { -27326, 10, -4 }, { 36124, 10, -4 }, { 31817, 10, -4 }, { 5693, 10, -4 }, { -3389, 10, -4 }, { -4618, 10, -4 }, { 10364, 10, -4 }, { 1615, 10, -3 }, { 7065, 10, -4 }, { -1942, 10, -4 }, { 335, 10, -4 }, { -8268, 10, -4 }, { 31404, 10, -4 }, { 15337, 10, -4 }, { 177, 10, -2 }, { 19598, 10, -4 }, { -21599, 10, -4 }, { -1796, 10, -4 }, { -23063, 10, -4 }, { -22843, 10, -4 }, { -2964, 10, -4 }, { -16417, 10, -4 }, { -33964, 10, -4 } }, z { { 82, 10, -4 }, { -12527, 10, -4 }, { 11028, 10, -4 }, { -1175, 10, -3 }, { 4054, 10, -4 }, { -4825, 10, -4 }, { -12431, 10, -4 }, { -8322, 10, -4 }, { 633, 10, -3 }, { 2846, 10, -4 }, { -6287, 10, -4 }, { -2148, 10, -4 }, { 5029, 10, -4 }, { -15157, 10, -4 }, { 19803, 10, -4 }, { -7776, 10, -4 }, { 1632, 10, -3 }, { -6632, 10, -4 }, { 24798, 10, -4 }, { 1301, 10, -4 }, { -341, 10, -3 }, { -3982, 10, -4 }, { 3118, 10, -4 }, { 9005, 10, -4 }, { -1163, 10, -3 }, { -7447, 10, -4 }, { -35, 10, -3 }, { -5629, 10, -4 }, { 12766, 10, -4 }, { 3823, 10, -4 }, { -912, 10, -4 }, { -14318, 10, -4 }, { -12683, 10, -4 }, { -14497, 10, -4 }, { 14944, 10, -4 }, { 5861, 10, -4 }, { -17929, 10, -4 }, { -24519, 10, -4 }, { 26585, 10, -4 }, { 1021, 10, -4 }, { -14228, 10, -4 }, { 20356, 10, -4 }, { -21228, 10, -4 }, { 35288, 10, -4 }, { -5473, 10, -4 }, { 7221, 10, -4 }, { 15882, 10, -4 }, { -21442, 10, -4 }, { 1062, 10, -4 }, { -833, 10, -3 }, { 224, 10, -2 }, { 6286, 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 "039BF6B400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 515562, 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 { 45691, 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 { "10076449 9 18201438112543230787", "10669705 176 18408892828738118884", "10816530 23 16955883642170319237", "12788726 201 18340762642030247691", "12821665 9 18261396697334500300", "13165053 103 16197924358576931750", "13631057 29 18413103970419034431", "13690498 29 18268986665120156295", "13726171 33 18042964282025493165", "13782708 43 15410903938076756166", "14251757 5 18410006667617781915", "14765038 42 18200605675030599745", "14856354 85 17989208144630120965", "14930077 153 18190749824386898044", "14931854 50 18339622474990822087", "15183329 4 18113331994967219146", "15575132 122 18409732876448151486", "17980427 23 17458356238110095270", "21236236 1 18408605855111434038", "23559900 14 18340757252157877881", "255183 451 17834955648367500959", "504579 68 18334588940950429998", "5171179 24 17986379199721729769", "5265222 85 18409164428746433775", "7226269 152 18410577300940589515", "7237137 82 18412829101065030240", "77296 10 18259706692417813918" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58141, 10, -2 }, { 1779, 10, -2 }, { 313, 10, -2 }, { 156, 10, -2 }, { 3067, 10, -2 }, { 13, 10, -2 }, { -65, 10, -2 }, { -65, 10, -2 }, { 781, 10, -2 }, { -35, 10, -1 }, { 11, 10, -2 }, { -9, 10, -1 }, { -5, 10, -1 }, { -48, 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 { 1224272, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3287, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 30, 153, 137, 64, 121, 146, 20, 133, 163, 69, 128, 156, 8, 102, 148, 14, 68, 52, 29, 66, 112, 12, 127, 78, 134, 88, 34, 61, 28, 4, 47, 48, 65, 26, 43, 24, 79, 44, 110, 57, 111, 132, 96, 74, 90, 118, 116, 15, 41, 40, 35, 130, 143, 144, 152, 164, 25, 120, 16, 91, 63, 166, 104, 37, 46, 157, 7, 84, 92, 54, 108, 19, 105, 107, 136, 115, 161, 71, 103, 11, 50, 122, 23, 59, 119, 99, 138, 158, 18, 131, 13, 89, 87, 149, 154, 162, 33, 97, 22, 114, 167, 98, 49, 126, 38, 60, 150, 160, 82, 45, 113, 80, 42, 140, 124, 31, 85, 125, 75, 53, 145, 56, 3, 51, 129, 55, 5, 117, 72, 106, 70, 86, 94, 81, 159, 123, 109, 17, 147, 62, 93, 6, 139, 141, 58, 165, 9, 151, 32, 39, 135, 21, 73, 142, 101, 76, 155, 100, 77, 83, 67, 2, 10, 27, 95, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 1.45", "10 -0.14", "11 0.44", "12 -0.15", "13 0.5", "14 0.06", "15 -0.15", "16 0.14", "17 -0.15", "18 0.57", "19 -0.15", "2 -0.19", "20 -0.14", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.16", "26 0.19", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 0.16", "33 0.15", "34 0.42", "39 0.15", "4 -0.65", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "6 -0.91", "7 -0.73", "8 -0.62", "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 { 1, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 acceptor", "6 20 22 23 26 27 28 rings", "6 8 21 24 25 29 30 rings", "6 9 10 12 15 17 19 rings" } } }, count { heavy-atom 30, 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 } } }