PC-Compound ::= { id { id cid 53377448 }, 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 }, element { s, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 25, 28, 17, 22, 11, 22, 39, 13, 18, 17, 19, 40, 8, 14, 15, 29, 10, 12, 10, 11, 13, 30, 16, 16, 31, 17, 33, 34, 35, 32, 36, 37, 38, 19, 20, 21, 23, 41, 24, 42, 25, 24, 43, 44, 26, 27, 45, 28, 46, 47 }, order { single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { 31874, 10, -4 }, { -14207, 10, -4 }, { 244, 10, -3 }, { 2781, 10, -4 }, { 4256, 10, -4 }, { 3156, 10, -4 }, { -523, 10, -2 }, { -37819, 10, -4 }, { -14799, 10, -4 }, { -28342, 10, -4 }, { -10734, 10, -4 }, { -33752, 10, -4 }, { -4994, 10, -4 }, { -57618, 10, -4 }, { -55469, 10, -4 }, { -2021, 10, -3 }, { -5932, 10, -4 }, { 13469, 10, -4 }, { 12972, 10, -4 }, { 23375, 10, -4 }, { 22133, 10, -4 }, { 8416, 10, -4 }, { 32588, 10, -4 }, { 31959, 10, -4 }, { 23206, 10, -4 }, { 3153, 10, -3 }, { 45207, 10, -4 }, { 46813, 10, -4 }, { -58065, 10, -4 }, { -31442, 10, -4 }, { -41014, 10, -4 }, { -66276, 10, -4 }, { -5564, 10, -3 }, { -68445, 10, -4 }, { -52983, 10, -4 }, { -51933, 10, -4 }, { -50763, 10, -4 }, { -17945, 10, -4 }, { 9278, 10, -4 }, { 2935, 10, -4 }, { 23975, 10, -4 }, { 21722, 10, -4 }, { 40247, 10, -4 }, { 39132, 10, -4 }, { 28058, 10, -4 }, { 53447, 10, -4 }, { 56044, 10, -4 } }, y { { 15506, 10, -4 }, { -17564, 10, -4 }, { 40355, 10, -4 }, { 16887, 10, -4 }, { -1239, 10, -3 }, { -30223, 10, -4 }, { 3558, 10, -4 }, { 6989, 10, -4 }, { 106, 10, -4 }, { -3113, 10, -4 }, { 13427, 10, -4 }, { 20312, 10, -4 }, { -10856, 10, -4 }, { -3174, 10, -4 }, { -5244, 10, -4 }, { 23531, 10, -4 }, { -1989, 10, -3 }, { -22881, 10, -4 }, { -31916, 10, -4 }, { -24476, 10, -4 }, { -42408, 10, -4 }, { 29697, 10, -4 }, { -34932, 10, -4 }, { -43892, 10, -4 }, { 30164, 10, -4 }, { 41139, 10, -4 }, { 37466, 10, -4 }, { 23824, 10, -4 }, { 12824, 10, -4 }, { -13522, 10, -4 }, { 28295, 10, -4 }, { -6769, 10, -4 }, { 3066, 10, -4 }, { -4692, 10, -4 }, { -12949, 10, -4 }, { -501, 10, -4 }, { -15109, 10, -4 }, { 34064, 10, -4 }, { 9139, 10, -4 }, { -36686, 10, -4 }, { -17579, 10, -4 }, { -4941, 10, -3 }, { -36088, 10, -4 }, { -52017, 10, -4 }, { 51346, 10, -4 }, { 44472, 10, -4 }, { 18343, 10, -4 } }, z { { 2827, 10, -4 }, { 224, 10, -2 }, { -1434, 10, -4 }, { -108, 10, -4 }, { -7471, 10, -4 }, { 1413, 10, -3 }, { -3698, 10, -4 }, { -2738, 10, -4 }, { -209, 10, -4 }, { -1096, 10, -4 }, { -963, 10, -4 }, { -349, 10, -3 }, { 151, 10, -3 }, { 9096, 10, -4 }, { -15937, 10, -4 }, { -2604, 10, -4 }, { 13703, 10, -4 }, { -6279, 10, -4 }, { 4334, 10, -4 }, { -16022, 10, -4 }, { 5331, 10, -4 }, { -38, 10, -3 }, { -15105, 10, -4 }, { -444, 10, -3 }, { 1036, 10, -4 }, { 1143, 10, -4 }, { 2715, 10, -4 }, { 375, 10, -3 }, { -496, 10, -3 }, { -576, 10, -4 }, { -4782, 10, -4 }, { -16871, 10, -4 }, { 17883, 10, -4 }, { 8418, 10, -4 }, { 10813, 10, -4 }, { -2516, 10, -3 }, { -15221, 10, -4 }, { -3346, 10, -4 }, { 974, 10, -4 }, { 21964, 10, -4 }, { -24406, 10, -4 }, { 13629, 10, -4 }, { -22718, 10, -4 }, { -3744, 10, -4 }, { 146, 10, -4 }, { 3069, 10, -4 }, { 5004, 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 "032E79A800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 8141, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50778, 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 { "10050765 1 18339921516642917837", "10411042 1 18051411764735268087", "10483366 6 17478031118242853271", "107951 10 17677885932250109192", "11445158 3 17390225172421681589", "11488393 25 18410570678427547187", "11763715 3 17763488126631937494", "12156800 1 16082525299359525360", "12597179 24 18263647436275218147", "12788726 201 17109885548123220915", "13140716 1 18123474049288855481", "133893 2 18129679512009958296", "13540713 4 18187363187298616061", "13540713 5 18059572452676409981", "1361 2 18269267022840211476", "13692114 37 17836635693639311875", "138480 1 18195244417309495188", "14028597 1 17703244991398361801", "14784336 7 17682117669286432802", "14844126 61 17616800476884860840", "15320294 125 17970884844073769384", "15664445 248 18127416635824341359", "15775530 1 18042993006281102483", "15927050 60 18269558393923108927", "15961568 22 18123460584972635946", "16719943 64 18267019639097308264", "19930381 70 18410570652568397108", "20028762 73 17981323714377579879", "20101258 96 17979085881512353809", "20642791 35 17977665312553245985", "20775438 99 18337659923945510919", "21033648 29 7779215719600513975", "21133410 230 17683282335805121346", "21344244 246 18341322392396557079", "21927370 108 17908724846585462114", "22311459 1 18267864064254586045", "23559900 14 18193829350170955383", "23598288 3 17323518969789381340", "23728640 28 17906727360538311416", "238918 7 18121231032160836891", "244849 19 18042147413610288353", "3298306 158 18338520845279738436", "3383291 50 17907288107157393434", "340366 18 17753046382441169836", "4017518 198 18128537253575135140", "4409770 3 17472695205323494861", "5171179 24 18265624186583838313", "5265222 85 18193284219964051444", "532947 4 18411140242256181196", "5385378 56 18341339963282052497", "57527358 35 15763927498754948019", "59755656 215 18410007763034837677", "6138700 20 18410853266017389868", "6669772 16 18339924925670057815", "6700243 42 17197432035703434254", "9981440 41 18265892651750941202" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55339, 10, -2 }, { 953, 10, -2 }, { 693, 10, -2 }, { 125, 10, -2 }, { 1038, 10, -2 }, { 136, 10, -2 }, { 14, 10, -2 }, { -381, 10, -2 }, { -139, 10, -2 }, { -1194, 10, -2 }, { -2, 10, -2 }, { 38, 10, -2 }, { 124, 10, -2 }, { 156, 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 { 1203406, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3019, 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, 18, 7, 23, 26, 14, 13, 5, 22, 28, 9, 21, 8, 20, 10, 15, 12, 4, 6, 19, 11, 16, 3, 17, 25, 2, 24, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "38", "1 -0.08", "10 -0.15", "11 0.12", "12 -0.15", "13 0.36", "16 -0.15", "17 0.63", "18 0.18", "19 0.12", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.71", "23 -0.15", "24 -0.15", "25 -0.05", "26 -0.15", "27 -0.15", "28 -0.11", "3 -0.57", "30 0.15", "31 0.15", "38 0.15", "39 0.37", "4 -0.55", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.63", "6 -0.55", "7 0.14", "8 -0.14", "9 0.09" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "10", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 donor", "3 7 14 15 hydrophobe", "5 1 25 26 27 28 rings", "6 18 19 20 21 23 24 rings", "6 5 6 13 17 18 19 rings", "6 8 9 10 11 12 16 rings" } } }, count { heavy-atom 28, 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 43 } }