PC-Compounds ::= { { id { id cid 60167899 }, 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 { n, n, 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, c, 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, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 28 }, aid2 { 16, 17, 42, 14, 16, 14, 22, 6, 29, 7, 29, 7, 52, 9, 11, 12, 30, 10, 13, 14, 15, 31, 32, 33, 34, 35, 36, 18, 37, 20, 38, 19, 21, 39, 40, 20, 41, 22, 25, 43, 23, 24, 44, 27, 45, 28, 46, 47, 48, 49, 27, 28, 29, 50, 51 }, order { single, single, single, single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, 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 { { 7343, 10, -4 }, { 17683, 10, -4 }, { 38427, 10, -4 }, { -46329, 10, -4 }, { -56171, 10, -4 }, { -58181, 10, -4 }, { -64375, 10, -4 }, { 15535, 10, -4 }, { 224, 10, -2 }, { 28357, 10, -4 }, { 22238, 10, -4 }, { 543, 10, -4 }, { 22754, 10, -4 }, { 28145, 10, -4 }, { 34668, 10, -4 }, { 17798, 10, -4 }, { -1284, 10, -4 }, { 29062, 10, -4 }, { 27743, 10, -4 }, { 35019, 10, -4 }, { -12815, 10, -4 }, { 37906, 10, -4 }, { -23496, 10, -4 }, { -12924, 10, -4 }, { 2784, 10, -3 }, { -34393, 10, -4 }, { -34284, 10, -4 }, { -23712, 10, -4 }, { -45494, 10, -4 }, { 15964, 10, -4 }, { 17548, 10, -4 }, { 32876, 10, -4 }, { 21441, 10, -4 }, { -4376, 10, -4 }, { -4392, 10, -4 }, { -118, 10, -3 }, { 18188, 10, -4 }, { 39363, 10, -4 }, { -5112, 10, -4 }, { 4341, 10, -4 }, { 29337, 10, -4 }, { 4514, 10, -4 }, { 39931, 10, -4 }, { 46221, 10, -4 }, { -23523, 10, -4 }, { -4707, 10, -4 }, { 19559, 10, -4 }, { 27063, 10, -4 }, { 37128, 10, -4 }, { -42458, 10, -4 }, { -23465, 10, -4 }, { -62226, 10, -4 } }, y { { 31093, 10, -4 }, { 1007, 10, -3 }, { 658, 10, -3 }, { -17464, 10, -4 }, { 446, 10, -4 }, { -20152, 10, -4 }, { -9833, 10, -4 }, { -18278, 10, -4 }, { -21198, 10, -4 }, { -11086, 10, -4 }, { -25365, 10, -4 }, { -21733, 10, -4 }, { -34391, 10, -4 }, { 2605, 10, -4 }, { -14165, 10, -4 }, { 22844, 10, -4 }, { 28438, 10, -4 }, { -37471, 10, -4 }, { 28143, 10, -4 }, { -27357, 10, -4 }, { 19859, 10, -4 }, { 19461, 10, -4 }, { 25376, 10, -4 }, { 6321, 10, -4 }, { 42224, 10, -4 }, { 3817, 10, -4 }, { 17355, 10, -4 }, { -17, 10, -2 }, { -4439, 10, -4 }, { -7599, 10, -4 }, { -2231, 10, -3 }, { -22799, 10, -4 }, { -36265, 10, -4 }, { -16657, 10, -4 }, { -18543, 10, -4 }, { -3249, 10, -3 }, { -42453, 10, -4 }, { -6406, 10, -4 }, { 37989, 10, -4 }, { 24067, 10, -4 }, { -47742, 10, -4 }, { 38449, 10, -4 }, { -29757, 10, -4 }, { 22592, 10, -4 }, { 35911, 10, -4 }, { 1882, 10, -4 }, { 43991, 10, -4 }, { 49183, 10, -4 }, { 44625, 10, -4 }, { 21939, 10, -4 }, { -12205, 10, -4 }, { -29452, 10, -4 } }, z { { 346, 10, -3 }, { 4044, 10, -4 }, { -7712, 10, -4 }, { 2342, 10, -4 }, { -7412, 10, -4 }, { -3315, 10, -4 }, { -921, 10, -3 }, { -16026, 10, -4 }, { -3069, 10, -4 }, { 4468, 10, -4 }, { -27929, 10, -4 }, { -15612, 10, -4 }, { 1447, 10, -4 }, { 23, 10, -4 }, { 16521, 10, -4 }, { -302, 10, -4 }, { 1477, 10, -3 }, { 135, 10, -2 }, { -8267, 10, -4 }, { 21036, 10, -4 }, { 10792, 10, -4 }, { -11696, 10, -4 }, { 3717, 10, -4 }, { 1415, 10, -3 }, { -13024, 10, -4 }, { 3356, 10, -4 }, { 0, 10, 0 }, { 10433, 10, -4 }, { -484, 10, -4 }, { -18406, 10, -4 }, { -37347, 10, -4 }, { -28494, 10, -4 }, { -27224, 10, -4 }, { -726, 10, -3 }, { -24857, 10, -4 }, { -14483, 10, -4 }, { -4226, 10, -4 }, { 22523, 10, -4 }, { 18581, 10, -4 }, { 2312, 10, -3 }, { 1702, 10, -3 }, { -2918, 10, -4 }, { 30421, 10, -4 }, { -17931, 10, -4 }, { 1042, 10, -4 }, { 19707, 10, -4 }, { -19965, 10, -4 }, { -4604, 10, -4 }, { -18317, 10, -4 }, { -551, 10, -3 }, { 13221, 10, -4 }, { -3142, 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 "039616DB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 868538, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45815, 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 { "11069576 57 18409727357087959886", "11578080 2 16084763669738656764", "11991303 11 17465967238598766596", "12156800 1 15816139745450786212", "13083527 12 18262790758330859728", "13150687 139 18124613117903538620", "1361 2 18047191040660691325", "14675020 138 18125428958929413096", "15003188 105 18409732871657416143", "15183329 4 18273496776524218885", "15250474 111 18411980269757006617", "15484559 13 18122636212411528468", "17138139 8 17627788948409850749", "17492 89 18339643326487942075", "18681886 176 18273217517259990144", "19026451 147 18336257977114012962", "19319366 153 18193552496331239524", "1979834 28 17489303071243581215", "20626108 58 18265322920213029752", "20775530 9 18265062335841136929", "21133410 52 18337095831678338994", "21315764 371 15625926669503724791", "21703447 108 17774431819778102281", "23559900 14 17843694265872694071", "238 59 18263938776812887568", "3004659 81 18412825768275864649", "404807 78 17318743735071823211", "4280585 95 17908440056342054134", "463206 1 18200312268249384519", "474144 1 18340197583063208711", "484985 159 16454298433248914130", "5265222 85 15530838313862967086", "5309563 4 18197504133006123161", "57527293 21 17613718121022718954", "6823239 73 17844261626662751878" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56194, 10, -2 }, { 1045, 10, -2 }, { 524, 10, -2 }, { 185, 10, -2 }, { 1879, 10, -2 }, { 172, 10, -2 }, { 4, 10, -1 }, { -556, 10, -2 }, { 138, 10, -2 }, { -507, 10, -2 }, { 47, 10, -2 }, { -177, 10, -2 }, { -11, 10, -1 }, { -251, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1228945, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3028, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 3, 8, 41, 17, 7, 51, 44, 37, 25, 19, 21, 27, 33, 40, 47, 20, 24, 23, 11, 22, 16, 36, 50, 35, 31, 46, 45, 52, 32, 29, 15, 10, 39, 54, 9, 30, 49, 6, 5, 12, 34, 18, 14, 28, 4, 42, 43, 48, 53, 2, 38, 26, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "37", "1 -0.87", "13 -0.15", "14 0.62", "15 -0.15", "16 0.41", "17 0.51", "18 -0.15", "19 -0.14", "2 -0.62", "20 -0.15", "21 -0.14", "22 0.16", "23 -0.15", "24 -0.15", "25 0.14", "26 0.05", "27 -0.15", "28 -0.15", "29 0.46", "3 -0.62", "37 0.15", "38 0.15", "4 -0.71", "41 0.15", "42 0.4", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.23", "50 0.15", "51 0.15", "52 0.27", "6 0.57", "7 -0.42", "8 0.14", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 1 donor", "3 1 2 16 cation", "3 2 3 14 cation", "3 4 5 29 cation", "3 8 11 12 hydrophobe", "5 4 5 6 7 29 rings", "6 2 3 14 16 19 22 rings", "6 21 23 24 26 27 28 rings", "6 9 10 13 15 18 20 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 6 } } }