PC-Compounds ::= { { id { id cid 53383477 }, 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, 55, 56, 57, 58, 59 }, element { s, o, o, 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, 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, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 29, 29, 30, 30, 31, 32, 33, 33, 33 }, aid2 { 2, 3, 28, 33, 9, 14, 15, 10, 18, 44, 10, 19, 15, 16, 9, 11, 12, 13, 10, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 16, 20, 17, 21, 22, 24, 19, 25, 27, 23, 45, 26, 46, 28, 47, 26, 48, 30, 49, 29, 50, 51, 31, 52, 32, 31, 53, 32, 54, 55, 56, 57, 58, 59 }, order { 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, single, single, single, double, single, double, double, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 4, top 8, bottom 10, below 34, 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, 55, 56, 57, 58, 59 }, conformers { { x { { 40478, 10, -4 }, { 54696, 10, -4 }, { 31184, 10, -4 }, { 13, 10, -4 }, { -17875, 10, -4 }, { -24361, 10, -4 }, { 10391, 10, -4 }, { 1363, 10, -4 }, { -2099, 10, -4 }, { -1498, 10, -3 }, { 97, 10, -3 }, { -9463, 10, -4 }, { 15033, 10, -4 }, { -9803, 10, -4 }, { 11891, 10, -4 }, { -3074, 10, -4 }, { 24474, 10, -4 }, { -29926, 10, -4 }, { -3377, 10, -3 }, { -23572, 10, -4 }, { -10355, 10, -4 }, { 26185, 10, -4 }, { -30661, 10, -4 }, { 34908, 10, -4 }, { -37563, 10, -4 }, { -24191, 10, -4 }, { -45924, 10, -4 }, { 38328, 10, -4 }, { -4963, 10, -3 }, { 47053, 10, -4 }, { -53756, 10, -4 }, { 48762, 10, -4 }, { 35275, 10, -4 }, { 5534, 10, -4 }, { 7701, 10, -4 }, { 4246, 10, -4 }, { -9012, 10, -4 }, { -9439, 10, -4 }, { -7578, 10, -4 }, { -19552, 10, -4 }, { 15728, 10, -4 }, { 23164, 10, -4 }, { 16571, 10, -4 }, { -1216, 10, -3 }, { -28804, 10, -4 }, { -5419, 10, -4 }, { 18193, 10, -4 }, { -41401, 10, -4 }, { 33765, 10, -4 }, { -3434, 10, -3 }, { -29968, 10, -4 }, { -49215, 10, -4 }, { -55913, 10, -4 }, { 55172, 10, -4 }, { -63187, 10, -4 }, { 5828, 10, -3 }, { 41647, 10, -4 }, { 24827, 10, -4 }, { 36314, 10, -4 } }, y { { -25151, 10, -4 }, { -2759, 10, -3 }, { -27069, 10, -4 }, { 12793, 10, -4 }, { -10466, 10, -4 }, { -11595, 10, -4 }, { 28808, 10, -4 }, { 1475, 10, -4 }, { -58, 10, -4 }, { -7443, 10, -4 }, { -12449, 10, -4 }, { 10163, 10, -4 }, { 7769, 10, -4 }, { 21653, 10, -4 }, { 175, 10, -2 }, { 31558, 10, -4 }, { 10649, 10, -4 }, { -17003, 10, -4 }, { -17584, 10, -4 }, { 21846, 10, -4 }, { 42375, 10, -4 }, { -2319, 10, -4 }, { 32685, 10, -4 }, { 17017, 10, -4 }, { -22298, 10, -4 }, { 42778, 10, -4 }, { -23779, 10, -4 }, { -8921, 10, -4 }, { -28426, 10, -4 }, { 10416, 10, -4 }, { -29164, 10, -4 }, { -2554, 10, -4 }, { -35616, 10, -4 }, { -6841, 10, -4 }, { -19437, 10, -4 }, { -1181, 10, -3 }, { -16882, 10, -4 }, { 20379, 10, -4 }, { 10901, 10, -4 }, { 6129, 10, -4 }, { 18055, 10, -4 }, { 1591, 10, -4 }, { 8323, 10, -4 }, { -8298, 10, -4 }, { 14396, 10, -4 }, { 50268, 10, -4 }, { -7178, 10, -4 }, { 33306, 10, -4 }, { 27139, 10, -4 }, { -21711, 10, -4 }, { 51087, 10, -4 }, { -24402, 10, -4 }, { -32693, 10, -4 }, { 15371, 10, -4 }, { -3399, 10, -3 }, { -7531, 10, -4 }, { -33731, 10, -4 }, { -33464, 10, -4 }, { -46004, 10, -4 } }, z { { 11064, 10, -4 }, { 13073, 10, -4 }, { 22106, 10, -4 }, { -899, 10, -4 }, { 7827, 10, -4 }, { -13402, 10, -4 }, { 10495, 10, -4 }, { -24366, 10, -4 }, { -8967, 10, -4 }, { -5188, 10, -4 }, { -3114, 10, -3 }, { -31235, 10, -4 }, { -27547, 10, -4 }, { 2729, 10, -4 }, { 3967, 10, -4 }, { 9829, 10, -4 }, { 2023, 10, -4 }, { 8025, 10, -4 }, { -5342, 10, -4 }, { 478, 10, -4 }, { 15067, 10, -4 }, { 6867, 10, -4 }, { 5762, 10, -4 }, { -4698, 10, -4 }, { 18434, 10, -4 }, { 1293, 10, -3 }, { -8711, 10, -4 }, { 499, 10, -3 }, { 149, 10, -2 }, { -6572, 10, -4 }, { 1575, 10, -4 }, { -1731, 10, -4 }, { -2343, 10, -4 }, { -5098, 10, -4 }, { -26043, 10, -4 }, { -41588, 10, -4 }, { -31337, 10, -4 }, { -27295, 10, -4 }, { -42015, 10, -4 }, { -30083, 10, -4 }, { -23949, 10, -4 }, { -2369, 10, -3 }, { -38402, 10, -4 }, { 15885, 10, -4 }, { -5354, 10, -4 }, { 20646, 10, -4 }, { 12418, 10, -4 }, { 418, 10, -3 }, { -8505, 10, -4 }, { 28768, 10, -4 }, { 16896, 10, -4 }, { -19034, 10, -4 }, { 2268, 10, -3 }, { -11812, 10, -4 }, { -859, 10, -4 }, { -3359, 10, -4 }, { -11003, 10, -4 }, { -467, 10, -3 }, { 862, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E913500000001" }, { 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 { 877176, 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 { 56054, 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 { "11387372 6 17762899858210497494", "11421498 54 18264221368650042916", "11578080 2 16986065352216139913", "11991303 11 18118410544787298253", "12128747 34 18261659455381532647", "12422481 6 17417829352170623045", "12553582 1 18270674406572343794", "12633257 1 17974002848000346270", "12788726 201 18412549824963940698", "13583140 156 17835237131970725239", "13631057 29 18410579513523876280", "13692114 37 17839199415748268705", "13726171 33 17844273824808527824", "13911987 19 17755598379505263188", "13965767 371 16986875876579436857", "14400156 188 17975710698453810099", "14866123 147 18122057607491957499", "15775530 1 17486798293207175725", "17974551 9 17913188885663895914", "1813 80 17914355690549511357", "18681886 176 15981469301868242433", "19301679 30 18340498806843450115", "19319366 153 17904764728251683764", "20721686 124 17253145329771506125", "20739085 24 17556595549321886981", "20775530 9 18040988536322456986", "21304304 249 18052260592201881793", "23559900 14 17170387679477051975", "23598288 3 18271238322856230190", "25222932 49 17908709779840298095", "345986 75 18409439306389822699", "376196 1 16694966178366253992", "3886686 26 17905897971951507742", "392239 28 17982710151495804648", "484985 159 18046896096255142226", "513202 73 18130802126620604822", "5309563 4 18267869573774311555", "5912855 24 18339368474461253648", "6086070 43 18199459034964061263", "79837 15 17839186212322429609", "86090 222 17534057751248936851", "9981440 41 17343489021247661989" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 65131, 10, -2 }, { 985, 10, -2 }, { 543, 10, -2 }, { 241, 10, -2 }, { 145, 10, -2 }, { 306, 10, -2 }, { -209, 10, -2 }, { -1099, 10, -2 }, { 364, 10, -2 }, { -311, 10, -2 }, { 342, 10, -2 }, { -5, 10, -2 }, { -44, 10, -2 }, { -144, 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 { 1429008, 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 { 3552, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 20, 24, 9, 8, 11, 18, 23, 27, 26, 2, 25, 21, 17, 7, 29, 4, 28, 6, 31, 30, 14, 19, 22, 10, 3, 15, 16, 5, 12 } } } } }, 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 { "42", "1 1.2", "10 0.01", "14 -0.15", "15 0.13", "16 0.23", "17 0.05", "18 -0.15", "19 0.23", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.01", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.11", "4 0.05", "44 0.27", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.03", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.57", "7 -0.57", "9 0.44" } }, { 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 { 5, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "3 4 7 15 cation", "3 5 6 10 cation", "4 8 11 12 13 hydrophobe", "5 4 7 14 15 16 rings", "5 5 6 10 18 19 rings", "6 14 16 20 21 23 26 rings", "6 17 22 24 28 30 32 rings", "6 18 19 25 27 29 31 rings" } } }, count { heavy-atom 33, 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 1 } } }