PC-Compounds ::= { { id { id cid 57281106 }, 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 { i, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 18, 18, 18, 19, 20, 20, 20, 22, 23, 23, 24, 26, 26, 26, 27, 27, 27, 28, 29, 30, 30, 31 }, aid2 { 28, 12, 41, 17, 19, 21, 22, 25, 29, 52, 16, 26, 27, 25, 50, 51, 12, 14, 16, 32, 17, 19, 14, 15, 18, 33, 34, 35, 17, 22, 36, 21, 37, 23, 38, 39, 20, 21, 25, 40, 24, 24, 28, 29, 42, 43, 44, 45, 46, 47, 30, 31, 31, 48, 49 }, order { single, single, single, double, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 12, top 14, bottom 16, below 32, parity any, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 17, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 14, top 15, bottom 18, below 33, parity any, type tetrahedral }, tetrahedral { center 15, above 13, top 17, bottom 22, below 36, parity any, type tetrahedral }, tetrahedral { center 16, above 9, top 11, bottom 21, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 19, top 21, bottom 25, below 40, 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 }, conformers { { x { { 44903, 10, -4 }, { -27582, 10, -4 }, { -6305, 10, -4 }, { -8391, 10, -4 }, { -24744, 10, -4 }, { 17458, 10, -4 }, { -8612, 10, -4 }, { 32504, 10, -4 }, { -392, 10, -2 }, { -29403, 10, -4 }, { -15076, 10, -4 }, { -15173, 10, -4 }, { 9118, 10, -4 }, { -967, 10, -4 }, { 9782, 10, -4 }, { -25391, 10, -4 }, { -4209, 10, -4 }, { 23057, 10, -4 }, { -14721, 10, -4 }, { -23462, 10, -4 }, { -24212, 10, -4 }, { 18118, 10, -4 }, { 30024, 10, -4 }, { 27721, 10, -4 }, { -1957, 10, -3 }, { -40947, 10, -4 }, { -48421, 10, -4 }, { 39386, 10, -4 }, { 34505, 10, -4 }, { 46137, 10, -4 }, { 43674, 10, -4 }, { -17031, 10, -4 }, { 5572, 10, -4 }, { -1138, 10, -4 }, { 2115, 10, -4 }, { 1497, 10, -3 }, { -23172, 10, -4 }, { 29255, 10, -4 }, { 21737, 10, -4 }, { -33636, 10, -4 }, { -27429, 10, -4 }, { -36504, 10, -4 }, { -37013, 10, -4 }, { -51599, 10, -4 }, { -46046, 10, -4 }, { -4873, 10, -3 }, { -58699, 10, -4 }, { 53427, 10, -4 }, { 48969, 10, -4 }, { -38421, 10, -4 }, { -27908, 10, -4 }, { 24857, 10, -4 } }, y { { 21743, 10, -4 }, { 805, 10, -3 }, { 12248, 10, -4 }, { -16601, 10, -4 }, { -9425, 10, -4 }, { -7961, 10, -4 }, { -30812, 10, -4 }, { -24056, 10, -4 }, { 12494, 10, -4 }, { -37584, 10, -4 }, { 14392, 10, -4 }, { 6063, 10, -4 }, { 20848, 10, -4 }, { 14657, 10, -4 }, { 13225, 10, -4 }, { 9815, 10, -4 }, { 10939, 10, -4 }, { 22219, 10, -4 }, { -8921, 10, -4 }, { -14295, 10, -4 }, { -5062, 10, -4 }, { 494, 10, -4 }, { 8976, 10, -4 }, { -1381, 10, -4 }, { -28239, 10, -4 }, { 26643, 10, -4 }, { 8566, 10, -4 }, { 7038, 10, -4 }, { -13568, 10, -4 }, { -5104, 10, -4 }, { -15402, 10, -4 }, { 24841, 10, -4 }, { 31036, 10, -4 }, { 20675, 10, -4 }, { 4555, 10, -4 }, { 19731, 10, -4 }, { 14995, 10, -4 }, { 28731, 10, -4 }, { 27247, 10, -4 }, { -14499, 10, -4 }, { 2902, 10, -4 }, { 29291, 10, -4 }, { 3328, 10, -3 }, { 28986, 10, -4 }, { 13366, 10, -4 }, { -2282, 10, -4 }, { 11337, 10, -4 }, { -6806, 10, -4 }, { -24835, 10, -4 }, { -35245, 10, -4 }, { -47343, 10, -4 }, { -22386, 10, -4 } }, z { { -29271, 10, -4 }, { 18712, 10, -4 }, { 33619, 10, -4 }, { 16439, 10, -4 }, { -25615, 10, -4 }, { 24317, 10, -4 }, { -10927, 10, -4 }, { 11486, 10, -4 }, { -7535, 10, -4 }, { -3769, 10, -4 }, { -952, 10, -4 }, { 11994, 10, -4 }, { 2657, 10, -4 }, { -7145, 10, -4 }, { 15911, 10, -4 }, { -11463, 10, -4 }, { 21534, 10, -4 }, { -3549, 10, -4 }, { 9168, 10, -4 }, { -2059, 10, -4 }, { -141, 10, -2 }, { 15422, 10, -4 }, { -4872, 10, -4 }, { 4271, 10, -4 }, { -6006, 10, -4 }, { -4244, 10, -4 }, { -18195, 10, -4 }, { -15128, 10, -4 }, { 301, 10, -3 }, { -16378, 10, -4 }, { -7334, 10, -4 }, { 1728, 10, -4 }, { 4811, 10, -4 }, { -16323, 10, -4 }, { -10088, 10, -4 }, { 23109, 10, -4 }, { -20907, 10, -4 }, { 2749, 10, -4 }, { -13165, 10, -4 }, { 2085, 10, -4 }, { 26964, 10, -4 }, { 5391, 10, -4 }, { -12031, 10, -4 }, { -3034, 10, -4 }, { -2776, 10, -3 }, { -19626, 10, -4 }, { -15552, 10, -4 }, { -24262, 10, -4 }, { -8383, 10, -4 }, { 256, 10, -4 }, { -6109, 10, -4 }, { 17204, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036A0A5200000001" }, { 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 { 851559, 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 { 86418, 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 { "10863032 1 18333729130540042877", "11578080 2 18128809922904129129", "11640471 11 11891881883085617304", "12173636 292 15285354016098593349", "12363563 72 16487252175227243564", "12553582 1 17489321788504782928", "12714826 92 18128819818687541831", "12788726 201 17561086869183961185", "12892183 10 10303815341925407004", "13224815 77 18343308080663559532", "13782708 43 16987137522857453709", "14341114 328 9078536166267740829", "14950920 106 10519712133535439372", "15664445 248 17400909195432558303", "16752209 62 17987233322382028345", "17349148 13 17704075062320871525", "17809404 112 17346020251987325614", "17980427 23 17096902842058023624", "18981168 100 13912866614829710424", "19309040 13 17243335757009776692", "19315092 285 12894495578146043644", "20600515 1 18127098980005900744", "20775530 9 17554614267817917998", "21731516 1 17131277977297613080", "21781051 124 18272644667833999287", "22393880 68 18337961211489508284", "22907989 373 18340495550977839925", "23227448 37 15141547799253444173", "23419403 2 10925933821299242089", "23559900 14 16988551408073273816", "238 59 17607246755868108828", "27425 322 17167860868263816221", "3027735 51 17840868473454609853", "340366 18 18116137901095982942", "35225 105 15480458995836026802", "392239 28 9871448925056669372", "57527585 21 16880780713917591228", "6442390 28 14779558833315992649" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59885, 10, -2 }, { 866, 10, -2 }, { 327, 10, -2 }, { 27, 10, -1 }, { 385, 10, -2 }, { 113, 10, -2 }, { -88, 10, -2 }, { -285, 10, -2 }, { 602, 10, -2 }, { -42, 10, -2 }, { 141, 10, -2 }, { -46, 10, -2 }, { -2, 10, -2 }, { -171, 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 { 1296991, 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 { 3357, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 28, 2, 30, 13, 29, 24, 17, 11, 15, 34, 19, 16, 20, 22, 7, 27, 6, 8, 26, 33, 32, 9, 31, 18, 12, 21, 10, 3, 4, 25, 14, 23, 5 } } } } }, 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 { "34", "1 -0.08", "10 -0.8", "12 0.4", "15 0.12", "16 0.33", "17 0.45", "18 0.14", "19 0.45", "2 -0.68", "20 0.18", "21 0.45", "22 0.42", "23 -0.14", "24 0.09", "25 0.57", "26 0.27", "27 0.27", "28 0.08", "29 0.08", "3 -0.57", "30 -0.15", "31 -0.15", "4 -0.57", "41 0.4", "48 0.15", "49 0.15", "5 -0.57", "50 0.37", "51 0.37", "52 0.45", "6 -0.57", "7 -0.57", "8 -0.53", "9 -0.81" } }, { 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 { 28, 10, -1 } }, { 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 { "17", "1 1 hydrophobe", "1 10 donor", "1 15 anion", "1 2 acceptor", "1 2 donor", "1 20 anion", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 cation", "6 11 12 13 14 15 17 rings", "6 11 12 16 19 20 21 rings", "6 13 15 18 22 23 24 rings", "6 23 24 28 29 30 31 rings" } } }, count { heavy-atom 31, atom-chiral 6, atom-chiral-def 2, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 288 } } }