PC-Compounds ::= { { id { id cid 59875064 }, 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 }, element { f, f, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 16, 16, 16, 17, 17, 17 }, aid2 { 14, 14, 15, 7, 25, 26, 15, 17, 30, 7, 8, 18, 19, 15, 20, 10, 11, 12, 13, 14, 12, 21, 13, 22, 23, 24, 16, 27, 28, 29, 31, 32, 33 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 6, bottom 15, below 20, parity clockwise, 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 }, conformers { { x { { -44013, 10, -4 }, { -40633, 10, -4 }, { 32456, 10, -4 }, { 42437, 10, -4 }, { 26566, 10, -4 }, { 18974, 10, -4 }, { 29005, 10, -4 }, { 4825, 10, -4 }, { -21298, 10, -4 }, { -3585, 10, -4 }, { 173, 10, -4 }, { -16647, 10, -4 }, { -12887, 10, -4 }, { -35251, 10, -4 }, { 29667, 10, -4 }, { -36119, 10, -4 }, { 26329, 10, -4 }, { 19189, 10, -4 }, { 21835, 10, -4 }, { 26205, 10, -4 }, { -63, 10, -4 }, { 6559, 10, -4 }, { -23078, 10, -4 }, { -16376, 10, -4 }, { 48893, 10, -4 }, { 42435, 10, -4 }, { -46483, 10, -4 }, { -32834, 10, -4 }, { -30049, 10, -4 }, { 23963, 10, -4 }, { 34266, 10, -4 }, { 27701, 10, -4 }, { 16615, 10, -4 } }, y { { -591, 10, -3 }, { 6549, 10, -4 }, { 8429, 10, -4 }, { -13923, 10, -4 }, { 15515, 10, -4 }, { -16722, 10, -4 }, { -8261, 10, -4 }, { -11521, 10, -4 }, { -19, 10, -2 }, { -16051, 10, -4 }, { -2178, 10, -4 }, { -11241, 10, -4 }, { 2632, 10, -4 }, { 3268, 10, -4 }, { 5953, 10, -4 }, { 15741, 10, -4 }, { 29621, 10, -4 }, { -27123, 10, -4 }, { -1718, 10, -3 }, { -8206, 10, -4 }, { -23303, 10, -4 }, { 1386, 10, -4 }, { -14827, 10, -4 }, { 9918, 10, -4 }, { -8803, 10, -4 }, { -23535, 10, -4 }, { 19241, 10, -4 }, { 13659, 10, -4 }, { 23898, 10, -4 }, { 12652, 10, -4 }, { 32107, 10, -4 }, { 35218, 10, -4 }, { 32042, 10, -4 } }, z { { -5636, 10, -4 }, { 1176, 10, -3 }, { 12612, 10, -4 }, { -331, 10, -3 }, { -8668, 10, -4 }, { 3364, 10, -4 }, { -4613, 10, -4 }, { 238, 10, -3 }, { 564, 10, -4 }, { -7785, 10, -4 }, { 11636, 10, -4 }, { -8693, 10, -4 }, { 10728, 10, -4 }, { -424, 10, -4 }, { 89, 10, -3 }, { -9188, 10, -4 }, { -5618, 10, -4 }, { -168, 10, -4 }, { 13966, 10, -4 }, { -15209, 10, -4 }, { -15072, 10, -4 }, { 19668, 10, -4 }, { -16685, 10, -4 }, { 17997, 10, -4 }, { -9313, 10, -4 }, { -6703, 10, -4 }, { -9676, 10, -4 }, { -19423, 10, -4 }, { -5124, 10, -4 }, { -18056, 10, -4 }, { 1475, 10, -4 }, { -14898, 10, -4 }, { -1233, 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 "03919EF800000001" }, { 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 { 291331, 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 { 25372, 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 { "10366900 7 17240203209753305419", "10618630 7 8646773295963580622", "10980938 120 18409445881952765934", "12173636 292 18131345328377435943", "12670545 47 17240489129994858699", "13583140 156 18040719121882568603", "14026960 21 18188217618615888861", "14115302 16 17775565338481647166", "14252887 29 11458430098501744426", "14289901 80 17749114378809875283", "14415576 193 18413108338036777679", "15775835 57 18340492269659924204", "16945 1 18187358813892760779", "18186145 218 18341334409477582967", "20645476 183 18272370914159142246", "20653085 51 18335704974373134562", "21475661 188 17531514413334088421", "22094290 62 18409730668734338292", "22485316 2 9799690389807735215", "22854114 111 18410575080505417666", "23402539 116 16558744555943002722", "23419403 2 15439886299669835235", "23557571 272 17130702975824467974", "23559900 14 18335699412353985482", "2748010 2 17129271394573916747", "3060560 45 18270680866404000814", "3286 77 17313373509558666314", "474 4 18262516013114233856", "4990 188 15769775749831934375", "5262128 65 15410349874025918936", "5281201 14 18409451349551642093", "537710 114 18060139859971902313", "6333272 397 18260830452988019587", "633830 44 17967250888511271853", "9971528 1 18342455903491726398", "9981440 41 17691677210267563864" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 31947, 10, -2 }, { 782, 10, -2 }, { 219, 10, -2 }, { 112, 10, -2 }, { 274, 10, -2 }, { 138, 10, -2 }, { -19, 10, -2 }, { 197, 10, -2 }, { 63, 10, -2 }, { -192, 10, -2 }, { 63, 10, -2 }, { 22, 10, -2 }, { 1, 10, -1 }, { -15, 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 { 655939, 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 { 185, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 27, 74, 19, 42, 31, 10, 33, 67, 64, 51, 69, 68, 20, 13, 32, 60, 65, 52, 41, 45, 71, 53, 29, 40, 57, 21, 15, 23, 54, 75, 9, 70, 72, 35, 16, 18, 66, 12, 7, 6, 36, 28, 3, 56, 48, 59, 22, 30, 4, 17, 50, 39, 73, 63, 46, 11, 47, 38, 58, 25, 49, 14, 24, 26, 43, 34, 2, 61, 8, 55, 44, 37, 5, 62 } } } } }, 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 { "23", "1 -0.34", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.82", "15 0.57", "17 0.3", "2 -0.34", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.36", "26 0.36", "3 -0.57", "30 0.37", "4 -0.99", "5 -0.73", "6 0.14", "7 0.33", "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 { 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 { "5", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 17, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }