PC-Compounds ::= { { id { id cid 60187378 }, 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, 60, 61 }, element { f, f, f, o, o, o, o, 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, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 19, 21, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 32, 32, 33, 33, 33 }, aid2 { 31, 31, 31, 18, 54, 17, 20, 24, 11, 13, 17, 15, 16, 24, 20, 29, 52, 12, 15, 34, 14, 18, 35, 14, 16, 36, 20, 37, 38, 39, 23, 19, 40, 41, 21, 22, 42, 25, 43, 44, 26, 45, 46, 28, 47, 27, 26, 48, 49, 50, 51, 28, 30, 53, 31, 55, 56, 32, 57, 33, 58, 59, 60, 61 }, order { single, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 8, top 12, bottom 15, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 18, bottom 14, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 8, top 16, bottom 14, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 12, top 13, bottom 20, below 37, parity clockwise, type tetrahedral }, planar { left 30, ltop 27, lbottom 57, right 32, rtop 58, rbottom 33, parity opposite, type planar } }, 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, 60, 61 }, conformers { { x { { 52132, 10, -4 }, { 35754, 10, -4 }, { 32847, 10, -4 }, { -20816, 10, -4 }, { -29324, 10, -4 }, { 20012, 10, -4 }, { 5366, 10, -4 }, { -18631, 10, -4 }, { 232, 10, -4 }, { 20139, 10, -4 }, { -17231, 10, -4 }, { -747, 10, -3 }, { -5316, 10, -4 }, { -709, 10, -4 }, { -10703, 10, -4 }, { 2594, 10, -4 }, { -29606, 10, -4 }, { -14944, 10, -4 }, { -42429, 10, -4 }, { 14174, 10, -4 }, { -51571, 10, -4 }, { -50128, 10, -4 }, { 11749, 10, -4 }, { 7334, 10, -4 }, { -61452, 10, -4 }, { -63877, 10, -4 }, { 17749, 10, -4 }, { 19423, 10, -4 }, { 34416, 10, -4 }, { 2557, 10, -3 }, { 38764, 10, -4 }, { 38902, 10, -4 }, { 47048, 10, -4 }, { -26674, 10, -4 }, { -491, 10, -4 }, { -5744, 10, -4 }, { -458, 10, -3 }, { -18227, 10, -4 }, { -6953, 10, -4 }, { -8037, 10, -4 }, { -22856, 10, -4 }, { -40611, 10, -4 }, { -4639, 10, -3 }, { -57055, 10, -4 }, { -51016, 10, -4 }, { -45147, 10, -4 }, { 13772, 10, -4 }, { -56996, 10, -4 }, { -70666, 10, -4 }, { -70795, 10, -4 }, { -68144, 10, -4 }, { 1432, 10, -3 }, { 2672, 10, -3 }, { -25493, 10, -4 }, { 369, 10, -2 }, { 39557, 10, -4 }, { 20017, 10, -4 }, { 4444, 10, -3 }, { 54041, 10, -4 }, { 5283, 10, -3 }, { 40862, 10, -4 } }, y { { -37097, 10, -4 }, { -40169, 10, -4 }, { -44277, 10, -4 }, { -19849, 10, -4 }, { 324, 10, -4 }, { -15465, 10, -4 }, { 35841, 10, -4 }, { -2122, 10, -4 }, { 16259, 10, -4 }, { -20127, 10, -4 }, { -6, 10, -2 }, { -11981, 10, -4 }, { -5048, 10, -4 }, { -15879, 10, -4 }, { 13131, 10, -4 }, { 7896, 10, -4 }, { 337, 10, -4 }, { -23907, 10, -4 }, { 3014, 10, -4 }, { -17151, 10, -4 }, { 12023, 10, -4 }, { -10057, 10, -4 }, { 11287, 10, -4 }, { 28225, 10, -4 }, { 2476, 10, -4 }, { -7886, 10, -4 }, { 31636, 10, -4 }, { 23345, 10, -4 }, { -21657, 10, -4 }, { 43661, 10, -4 }, { -35933, 10, -4 }, { 43661, 10, -4 }, { 5609, 10, -3 }, { -1234, 10, -4 }, { -8317, 10, -4 }, { -8692, 10, -4 }, { -25597, 10, -4 }, { 21003, 10, -4 }, { 14194, 10, -4 }, { -32158, 10, -4 }, { -27468, 10, -4 }, { 8233, 10, -4 }, { 18262, 10, -4 }, { 18789, 10, -4 }, { -12441, 10, -4 }, { -18573, 10, -4 }, { 5025, 10, -4 }, { -2212, 10, -4 }, { 7509, 10, -4 }, { -3916, 10, -4 }, { -17147, 10, -4 }, { -21547, 10, -4 }, { 2537, 10, -3 }, { -27558, 10, -4 }, { -18432, 10, -4 }, { -15046, 10, -4 }, { 52973, 10, -4 }, { 34311, 10, -4 }, { 56966, 10, -4 }, { 55678, 10, -4 }, { 65117, 10, -4 } }, z { { -8687, 10, -4 }, { 5377, 10, -4 }, { -15894, 10, -4 }, { 34924, 10, -4 }, { -21836, 10, -4 }, { 15185, 10, -4 }, { 17054, 10, -4 }, { -154, 10, -3 }, { 5589, 10, -4 }, { -7623, 10, -4 }, { 12879, 10, -4 }, { 16739, 10, -4 }, { -6544, 10, -4 }, { 3354, 10, -4 }, { 15031, 10, -4 }, { -5403, 10, -4 }, { -9518, 10, -4 }, { 22708, 10, -4 }, { -2247, 10, -4 }, { 4511, 10, -4 }, { -10566, 10, -4 }, { -57, 10, -4 }, { -14598, 10, -4 }, { 7571, 10, -4 }, { -17113, 10, -4 }, { -6288, 10, -4 }, { -2761, 10, -4 }, { -13171, 10, -4 }, { -9249, 10, -4 }, { -1372, 10, -4 }, { -7084, 10, -4 }, { -418, 10, -4 }, { 1047, 10, -4 }, { 1831, 10, -3 }, { 2436, 10, -3 }, { -16867, 10, -4 }, { -31, 10, -4 }, { 13612, 10, -4 }, { 25281, 10, -4 }, { 24733, 10, -4 }, { 16023, 10, -4 }, { 7173, 10, -4 }, { -17916, 10, -4 }, { -3883, 10, -4 }, { 10596, 10, -4 }, { -485, 10, -3 }, { -2322, 10, -3 }, { -25961, 10, -4 }, { -20176, 10, -4 }, { 1238, 10, -4 }, { -10247, 10, -4 }, { -15825, 10, -4 }, { -2096, 10, -3 }, { 38561, 10, -4 }, { -19406, 10, -4 }, { -2197, 10, -4 }, { -646, 10, -4 }, { -819, 10, -4 }, { -7325, 10, -4 }, { 10328, 10, -4 }, { 128, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039662F200000001" }, { 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 { 836015, 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 { 50752, 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 { "10290309 65 17834695051579899724", "11045515 52 18191871110960501989", "11115154 58 18123186810619014621", "11578080 2 17533247321005219245", "11763715 3 17979938020335988934", "12293681 160 17681553628056934802", "12597179 24 18045216291558696873", "12788726 201 17612033672749591218", "131258 43 18128835074865435342", "13149001 5 18114188518736146307", "13540713 4 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datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 98, 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 { "10", "1 10 donor", "1 33 hydrophobe", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "5 19 21 22 25 26 rings", "6 9 16 23 24 27 28 rings", "8 8 9 11 12 13 14 15 16 rings" } } }, count { heavy-atom 33, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }