PC-Compounds ::= { { id { id cid 70687611 }, 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, n, n, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 22, 22, 23, 23, 25, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 19, 28, 21, 29, 24, 10, 24, 36, 13, 15, 38, 18, 24, 47, 13, 27, 14, 27, 10, 11, 30, 31, 32, 33, 17, 34, 35, 13, 14, 16, 20, 22, 23, 19, 37, 39, 40, 41, 25, 26, 21, 21, 42, 25, 43, 26, 44, 45, 46, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, 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, 53, 54 }, conformers { { x { { 55325, 10, -4 }, { 74073, 10, -4 }, { -52843, 10, -4 }, { -66039, 10, -4 }, { 10753, 10, -4 }, { -43389, 10, -4 }, { 16685, 10, -4 }, { 39664, 10, -4 }, { -85931, 10, -4 }, { -78524, 10, -4 }, { -8964, 10, -3 }, { 34039, 10, -4 }, { 20772, 10, -4 }, { 43405, 10, -4 }, { -2845, 10, -4 }, { 38064, 10, -4 }, { -9753, 10, -3 }, { -29873, 10, -4 }, { 51498, 10, -4 }, { 56783, 10, -4 }, { 60865, 10, -4 }, { -7416, 10, -4 }, { -1179, 10, -3 }, { -53887, 10, -4 }, { -20929, 10, -4 }, { -25303, 10, -4 }, { 26511, 10, -4 }, { 55526, 10, -4 }, { 81976, 10, -4 }, { -79741, 10, -4 }, { -95039, 10, -4 }, { -84624, 10, -4 }, { -76517, 10, -4 }, { -95624, 10, -4 }, { -80607, 10, -4 }, { -66138, 10, -4 }, { 30931, 10, -4 }, { 13404, 10, -4 }, { -91705, 10, -4 }, { -100083, 10, -4 }, { -106846, 10, -4 }, { 64259, 10, -4 }, { -628, 10, -4 }, { -8352, 10, -4 }, { -24349, 10, -4 }, { -31601, 10, -4 }, { -45986, 10, -4 }, { 23562, 10, -4 }, { 455, 10, -2 }, { 62532, 10, -4 }, { 58838, 10, -4 }, { 92225, 10, -4 }, { 78201, 10, -4 }, { 82046, 10, -4 } }, y { { -24582, 10, -4 }, { -4669, 10, -4 }, { -15525, 10, -4 }, { -7809, 10, -4 }, { -43, 10, -3 }, { -3134, 10, -4 }, { 22048, 10, -4 }, { 2825, 10, -3 }, { -3445, 10, -4 }, { -13204, 10, -4 }, { 9573, 10, -4 }, { 5223, 10, -4 }, { 9266, 10, -4 }, { 15385, 10, -4 }, { -1114, 10, -4 }, { -8193, 10, -4 }, { 18848, 10, -4 }, { -2462, 10, -4 }, { -11568, 10, -4 }, { 11725, 10, -4 }, { -1595, 10, -4 }, { 4967, 10, -4 }, { -7867, 10, -4 }, { -9407, 10, -4 }, { 4292, 10, -4 }, { -8542, 10, -4 }, { 30882, 10, -4 }, { -32361, 10, -4 }, { -4554, 10, -4 }, { -1137, 10, -4 }, { -8309, 10, -4 }, { -15678, 10, -4 }, { -225, 10, -2 }, { 735, 10, -3 }, { 14787, 10, -4 }, { -2573, 10, -4 }, { -16181, 10, -4 }, { -7036, 10, -4 }, { 21513, 10, -4 }, { 28085, 10, -4 }, { 14132, 10, -4 }, { 19401, 10, -4 }, { 10169, 10, -4 }, { -12638, 10, -4 }, { 905, 10, -3 }, { -13942, 10, -4 }, { 1524, 10, -4 }, { 41263, 10, -4 }, { -32952, 10, -4 }, { -28101, 10, -4 }, { -42466, 10, -4 }, { -7259, 10, -4 }, { -11869, 10, -4 }, { 544, 10, -3 } }, z { { 2534, 10, -4 }, { -2414, 10, -4 }, { 9292, 10, -4 }, { -8048, 10, -4 }, { 5266, 10, -4 }, { -832, 10, -3 }, { 1648, 10, -4 }, { -2112, 10, -4 }, { 5906, 10, -4 }, { -3176, 10, -4 }, { -1235, 10, -4 }, { 1527, 10, -4 }, { 2735, 10, -4 }, { -97, 10, -3 }, { 1845, 10, -4 }, { 2703, 10, -4 }, { 7875, 10, -4 }, { -4931, 10, -4 }, { 139, 10, -3 }, { -224, 10, -3 }, { -1084, 10, -4 }, { -9846, 10, -4 }, { 1015, 10, -3 }, { -1311, 10, -4 }, { -13236, 10, -4 }, { 6763, 10, -4 }, { -742, 10, -4 }, { -9426, 10, -4 }, { 9458, 10, -4 }, { 14665, 10, -4 }, { 9599, 10, -4 }, { -11928, 10, -4 }, { 2259, 10, -4 }, { -10147, 10, -4 }, { -4597, 10, -4 }, { -16746, 10, -4 }, { 4562, 10, -4 }, { 12521, 10, -4 }, { 16752, 10, -4 }, { 2587, 10, -4 }, { 11161, 10, -4 }, { -4188, 10, -4 }, { -16551, 10, -4 }, { 19295, 10, -4 }, { -22392, 10, -4 }, { 1369, 10, -3 }, { -1698, 10, -3 }, { -1674, 10, -4 }, { -1378, 10, -3 }, { -16675, 10, -4 }, { -6882, 10, -4 }, { 6776, 10, -4 }, { 16672, 10, -4 }, { 13921, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04369B7B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1081471, 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 { 61119, 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 { "100830 39 18339360765612752457", "10299344 5 18343582962728652175", "10411042 1 18266458703821113418", "10580692 12 18411981339557109063", "11181472 205 18200606834197379193", "11719270 70 17346884442335985151", "12236239 1 17632579387681317552", "13165053 371 18201431550019086512", "13533116 47 18341330075892361760", "13617811 41 15864069866719171174", "13685833 64 18409728470027658706", "13914758 101 18343305856113281881", "14251764 46 18342175579202215314", "14294032 229 16700923517476121281", "14933364 13 18261108591529463269", "15131766 46 17484789764901029305", "15183329 4 18408323289197128369", "15301273 46 17676209070292323409", "15419008 47 17603859018709206453", "19301679 30 17916590821964269014", "19841028 212 18270962345797478362", "20105231 36 16732704952721763675", "21130935 74 18337673131037926611", "21150785 3 10665228155702384269", "21267235 1 18411982452017078852", "21315759 40 17774723155999067535", "21315763 28 18340485660580662999", "21792934 111 17988917881601891817", "221357 26 18261106383541915156", "22224240 67 10375870775151724949", "23559900 14 17969218009123613748", "249057 25 17917444137471663385", "34797466 226 17022623108775088742", "3633792 109 18412266137910235491", "395649 100 11095869477187357693", "4073 2 17968943135532847019", "439807 62 17675920985287305842", "46194498 28 17822290215292207204" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55429, 10, -2 }, { 2863, 10, -2 }, { 255, 10, -2 }, { 95, 10, -2 }, { 4944, 10, -2 }, { 51, 10, -2 }, { 5, 10, -2 }, { -276, 10, -2 }, { -317, 10, -2 }, { -349, 10, -2 }, { 23, 10, -2 }, { 44, 10, -2 }, { -14, 10, -2 }, { -17, 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 { 1177627, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3066, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 42, 35, 58, 47, 11, 13, 49, 41, 51, 29, 19, 56, 33, 22, 36, 24, 59, 54, 50, 38, 40, 28, 20, 55, 25, 57, 39, 21, 44, 26, 15, 4, 3, 23, 30, 27, 6, 37, 10, 46, 60, 34, 17, 48, 9, 8, 32, 18, 7, 52, 31, 43, 12, 2, 53, 5, 16, 45, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.36", "10 0.3", "13 0.41", "14 0.31", "15 0.1", "16 -0.15", "18 0.12", "19 0.08", "2 -0.36", "20 -0.15", "21 0.08", "22 -0.15", "23 -0.15", "24 0.69", "25 -0.15", "26 -0.15", "27 0.47", "28 0.28", "29 0.28", "3 -0.57", "36 0.37", "37 0.15", "38 0.4", "4 -0.73", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.37", "48 0.15", "5 -0.6", "6 -0.55", "7 -0.62", "8 -0.62" } }, { 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 { "12", "1 1 acceptor", "1 17 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 donor", "3 5 7 13 cation", "3 7 8 27 cation", "6 12 14 16 19 20 21 rings", "6 15 18 22 23 25 26 rings", "6 7 8 12 13 14 27 rings" } } }, count { heavy-atom 29, 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 9 } } }