PC-Compounds ::= { { id { id cid 68509856 }, 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 }, element { f, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26 }, aid2 { 27, 23, 48, 4, 5, 9, 12, 34, 14, 15, 21, 18, 21, 39, 21, 22, 10, 13, 11, 28, 29, 12, 30, 31, 32, 33, 14, 15, 16, 17, 19, 20, 22, 35, 23, 24, 36, 25, 37, 26, 38, 40, 41, 42, 43, 44, 45, 27, 46, 27, 47 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 18, above 7, top 23, bottom 24, below 36, 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 }, conformers { { x { { -36017, 10, -4 }, { -46289, 10, -4 }, { 32312, 10, -4 }, { 45642, 10, -4 }, { 2275, 10, -3 }, { -5116, 10, -4 }, { -24594, 10, -4 }, { -11114, 10, -4 }, { 27651, 10, -4 }, { 36535, 10, -4 }, { 4956, 10, -3 }, { 55057, 10, -4 }, { 14393, 10, -4 }, { 11962, 10, -4 }, { 5832, 10, -4 }, { -451, 10, -4 }, { 8942, 10, -4 }, { -27949, 10, -4 }, { -6553, 10, -4 }, { -6366, 10, -4 }, { -13038, 10, -4 }, { 19, 10, -4 }, { -34274, 10, -4 }, { -37468, 10, -4 }, { -18566, 10, -4 }, { -1838, 10, -3 }, { -2448, 10, -3 }, { 31474, 10, -4 }, { 38916, 10, -4 }, { 47783, 10, -4 }, { 56934, 10, -4 }, { 57043, 10, -4 }, { 64605, 10, -4 }, { 45683, 10, -4 }, { 17693, 10, -4 }, { -19014, 10, -4 }, { -2119, 10, -4 }, { -1745, 10, -4 }, { -30828, 10, -4 }, { 1609, 10, -4 }, { -36754, 10, -4 }, { -27648, 10, -4 }, { -4656, 10, -3 }, { -40438, 10, -4 }, { -32654, 10, -4 }, { -23328, 10, -4 }, { -22984, 10, -4 }, { -50056, 10, -4 } }, y { { 39838, 10, -4 }, { -8831, 10, -4 }, { 9264, 10, -4 }, { 11472, 10, -4 }, { 18804, 10, -4 }, { -14243, 10, -4 }, { -27046, 10, -4 }, { -31175, 10, -4 }, { -3024, 10, -4 }, { -14941, 10, -4 }, { -12736, 10, -4 }, { 132, 10, -3 }, { -1233, 10, -4 }, { 1236, 10, -3 }, { -11599, 10, -4 }, { 19469, 10, -4 }, { -18224, 10, -4 }, { -20278, 10, -4 }, { 25648, 10, -4 }, { 20169, 10, -4 }, { -24004, 10, -4 }, { -28013, 10, -4 }, { -6767, 10, -4 }, { -2904, 10, -3 }, { 3253, 10, -3 }, { 27049, 10, -4 }, { 3323, 10, -3 }, { -23854, 10, -4 }, { -16835, 10, -4 }, { -14114, 10, -4 }, { -20272, 10, -4 }, { 2828, 10, -4 }, { 2562, 10, -4 }, { 11429, 10, -4 }, { -15984, 10, -4 }, { -18678, 10, -4 }, { 25174, 10, -4 }, { 15475, 10, -4 }, { -34011, 10, -4 }, { -3374, 10, -3 }, { -1374, 10, -4 }, { -465, 10, -4 }, { -31501, 10, -4 }, { -24074, 10, -4 }, { -38521, 10, -4 }, { 37329, 10, -4 }, { 27605, 10, -4 }, { -52, 10, -4 } }, z { { -6284, 10, -4 }, { 4633, 10, -4 }, { 5345, 10, -4 }, { 10309, 10, -4 }, { 4976, 10, -4 }, { 394, 10, -4 }, { 3086, 10, -4 }, { -15671, 10, -4 }, { 1122, 10, -4 }, { 286, 10, -4 }, { 7994, 10, -4 }, { 5484, 10, -4 }, { -2065, 10, -4 }, { 494, 10, -4 }, { -7035, 10, -4 }, { -126, 10, -3 }, { -18735, 10, -4 }, { 15221, 10, -4 }, { 9657, 10, -4 }, { -13873, 10, -4 }, { -4435, 10, -4 }, { -22607, 10, -4 }, { 11974, 10, -4 }, { 23258, 10, -4 }, { 7959, 10, -4 }, { -15571, 10, -4 }, { -4654, 10, -4 }, { 4158, 10, -4 }, { -10251, 10, -4 }, { 18742, 10, -4 }, { 5008, 10, -4 }, { -5197, 10, -4 }, { 10708, 10, -4 }, { 20511, 10, -4 }, { -24707, 10, -4 }, { 21386, 10, -4 }, { 19575, 10, -4 }, { -22525, 10, -4 }, { -835, 10, -4 }, { -31681, 10, -4 }, { 21177, 10, -4 }, { 5973, 10, -4 }, { 17658, 10, -4 }, { 32555, 10, -4 }, { 25917, 10, -4 }, { 16457, 10, -4 }, { -25391, 10, -4 }, { 2814, 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 "041560A000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 592714, 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 { 55929, 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 { "10688039 33 18188213212116476489", "108634 29 18265340508578834111", "11828532 37 17461171122061249963", "12166972 35 17482533588668390775", "12293681 4 18042413589185613762", "12422481 6 18267892530605987787", "12553582 1 18122056774637274230", "12597179 24 18122623860174852653", "12633257 1 17202496660985330994", "12741549 16 17245517312553759308", "12788726 201 18194655225032250138", "13140716 1 18196649816334038426", "13149001 5 17406017066435204615", "13402501 40 18411981335009252633", "13965767 371 17987541314560892106", "14955137 171 17546756070992686536", "15420108 30 17483685872094406608", "17980427 23 17558839626858246695", "19319366 153 15533321766985392982", "20600515 1 17967825954957929599", "20739085 24 17543343212834034256", "21041028 32 18189898801906626092", "21197605 99 18342175510925882829", "22182313 1 18059304145652438166", "23598288 3 18339063940053232102", "238918 7 18270967838859416903", "3380486 145 17980462778938754941", "350125 39 18267022933406127632", "352729 6 18199467667273345512", "4058900 60 17687747134323555572", "4340502 62 18050569539187412573", "4409770 3 18410845556076021711", "484985 159 17314488371679640378", "5104073 3 18263906797488514128", "5171179 24 17770795510795689711", "58260988 114 17676201330619189242", "6992083 37 17912928567116343103", "7097593 13 17833557073280840058", "9862522 239 18202562882225198446", "9981440 41 17985244297478804482" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51262, 10, -2 }, { 808, 10, -2 }, { 499, 10, -2 }, { 176, 10, -2 }, { 743, 10, -2 }, { 181, 10, -2 }, { -36, 10, -2 }, { -112, 10, -2 }, { 457, 10, -2 }, { -62, 10, -1 }, { -77, 10, -2 }, { -107, 10, -2 }, { -124, 10, -2 }, { 219, 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 { 1116087, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 279, 10, 0 } } } } }, 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, 47, 54, 40, 68, 70, 45, 20, 21, 24, 38, 43, 55, 3, 23, 39, 6, 66, 74, 53, 4, 30, 11, 75, 69, 12, 73, 14, 48, 65, 42, 61, 22, 15, 52, 60, 63, 37, 2, 46, 62, 41, 25, 56, 76, 31, 5, 44, 64, 57, 17, 8, 13, 49, 26, 16, 27, 19, 35, 7, 32, 34, 50, 58, 29, 67, 51, 36, 59, 71, 28, 72, 10, 9, 33, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.19", "10 0.18", "12 0.27", "13 -0.05", "14 0.23", "15 0.36", "16 0.05", "17 -0.15", "18 0.37", "19 -0.15", "2 -0.68", "20 -0.15", "21 0.72", "22 0.16", "23 0.28", "25 -0.15", "26 -0.15", "27 0.19", "3 0.72", "34 0.36", "35 0.15", "37 0.15", "38 0.15", "39 0.4", "4 -0.78", "40 0.15", "46 0.15", "47 0.15", "48 0.4", "5 -0.71", "6 -0.62", "7 -0.87", "8 -0.62", "9 -0.33" } }, { 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 { 58, 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 { "11", "1 2 acceptor", "1 2 donor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "4 6 7 8 21 cation", "5 3 5 9 13 14 rings", "6 16 19 20 25 26 27 rings", "6 3 4 9 10 11 12 rings", "6 6 8 15 17 21 22 rings" } } }, count { heavy-atom 27, 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 12 } } }