PC-Compound ::= { id { id cid 60193980 }, 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, 62, 63, 64, 65, 66, 67, 68 }, element { o, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 23, 59, 24, 29, 32, 14, 15, 16, 12, 20, 24, 19, 22, 51, 27, 30, 31, 9, 10, 12, 13, 14, 33, 34, 15, 35, 36, 16, 17, 18, 37, 38, 39, 19, 21, 40, 43, 41, 42, 44, 45, 18, 48, 49, 46, 47, 20, 23, 50, 22, 25, 26, 52, 53, 27, 28, 54, 29, 55, 56, 57, 29, 58, 63, 64, 65, 60, 61, 62, 66, 67, 68 }, order { single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 20, above 5, top 19, bottom 23, below 50, 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, 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, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 35183, 10, -4 }, { 33266, 10, -4 }, { -35206, 10, -4 }, { -24101, 10, -4 }, { 23675, 10, -4 }, { 6868, 10, -4 }, { 55837, 10, -4 }, { -1546, 10, -4 }, { -2982, 10, -4 }, { -11613, 10, -4 }, { -4218, 10, -3 }, { 12705, 10, -4 }, { -1954, 10, -4 }, { -17411, 10, -4 }, { -25142, 10, -4 }, { -37351, 10, -4 }, { -51161, 10, -4 }, { -36977, 10, -4 }, { 985, 10, -3 }, { 23948, 10, -4 }, { -12572, 10, -4 }, { -6682, 10, -4 }, { 30817, 10, -4 }, { 33284, 10, -4 }, { -26597, 10, -4 }, { -13961, 10, -4 }, { 44152, 10, -4 }, { -34049, 10, -4 }, { -27797, 10, -4 }, { 62733, 10, -4 }, { 65118, 10, -4 }, { -28154, 10, -4 }, { 2249, 10, -4 }, { 1908, 10, -4 }, { -13278, 10, -4 }, { -7069, 10, -4 }, { -44386, 10, -4 }, { 14144, 10, -4 }, { 13523, 10, -4 }, { -228, 10, -2 }, { -29362, 10, -4 }, { -32096, 10, -4 }, { -17057, 10, -4 }, { 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10, -4 }, { 27496, 10, -4 }, { 39842, 10, -4 }, { -131, 10, -2 }, { -12248, 10, -4 }, { 63395, 10, -4 }, { -2551, 10, -3 }, { -10444, 10, -4 }, { -5679, 10, -4 }, { -21839, 10, -4 }, { -39785, 10, -4 }, { -22339, 10, -4 }, { -7739, 10, -4 }, { -9702, 10, -4 }, { -24491, 10, -4 }, { -10081, 10, -4 }, { -24946, 10, -4 }, { -33968, 10, -4 }, { -22624, 10, -4 }, { -62764, 10, -4 }, { -57401, 10, -4 }, { -51477, 10, -4 }, { -56859, 10, -4 }, { 13053, 10, -4 }, { 34971, 10, -4 }, { 8887, 10, -4 }, { 14928, 10, -4 }, { 6509, 10, -4 }, { 50136, 10, -4 }, { 3568, 10, -4 }, { -559, 10, -3 }, { 2673, 10, -3 }, { 31287, 10, -4 }, { -189, 10, -3 }, { -18927, 10, -4 }, { -142, 10, -2 }, { -19943, 10, -4 }, { -2865, 10, -4 }, { -1546, 10, -3 }, { 71226, 10, -4 }, { 63487, 10, -4 }, { 65882, 10, -4 } }, z { { 13919, 10, -4 }, { -1499, 10, -4 }, { -6527, 10, -4 }, { -973, 10, -4 }, { 3999, 10, -4 }, { 684, 10, -4 }, { -8977, 10, -4 }, { 5658, 10, -4 }, { -7689, 10, -4 }, { 16294, 10, -4 }, { 2817, 10, -4 }, { 11597, 10, -4 }, { 3317, 10, -4 }, { -11635, 10, -4 }, { 11249, 10, -4 }, { -5332, 10, -4 }, { -3538, 10, -4 }, { -162, 10, -4 }, { 2781, 10, -4 }, { 3949, 10, -4 }, { 758, 10, -4 }, { -577, 10, -4 }, { 16517, 10, -4 }, { -2057, 10, -4 }, { -772, 10, -4 }, { -2955, 10, -4 }, { -984, 10, -3 }, { -3174, 10, -4 }, { -4192, 10, -4 }, { 3855, 10, -4 }, { -20037, 10, -4 }, { -7462, 10, -4 }, { -6943, 10, -4 }, { -15883, 10, -4 }, { 24009, 10, -4 }, { 21547, 10, -4 }, { 13104, 10, -4 }, { 12166, 10, -4 }, { 21895, 10, -4 }, { -14165, 10, -4 }, { 19331, 10, -4 }, { 10061, 10, -4 }, { -20781, 10, -4 }, { -15839, 10, -4 }, { -4995, 10, -4 }, { 8212, 10, -4 }, { -8367, 10, -4 }, { -14003, 10, -4 }, { 2559, 10, -4 }, { -5005, 10, -4 }, { -48, 10, -4 }, { 18979, 10, -4 }, { 25212, 10, -4 }, { -373, 10, -4 }, { -3791, 10, -4 }, { -6209, 10, -4 }, { -20128, 10, -4 }, { -4298, 10, -4 }, { 21979, 10, -4 }, { -1999, 10, -3 }, { -19483, 10, -4 }, { -29667, 10, -4 }, { 458, 10, -3 }, { 5147, 10, -4 }, { 12297, 10, -4 }, { -9256, 10, -4 }, { -16008, 10, -4 }, { 1938, 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 "03967CBC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 951301, 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 { 6107, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10258939 38 18268421512101252466", "10290309 65 17979655441125901706", "10411042 1 18120928666420870571", "10940486 97 18261684675066160604", "11386260 185 18051393361797632575", "11578080 2 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software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62101, 10, -2 }, { 1085, 10, -2 }, { 876, 10, -2 }, { 125, 10, -2 }, { 13, 10, 0 }, { 813, 10, -2 }, { 7, 10, -2 }, { -1445, 10, -2 }, { -315, 10, -2 }, { -1665, 10, -2 }, { -227, 10, -2 }, { 119, 10, -2 }, { -25, 10, -2 }, { 21, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1324119, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3454, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 29, 21, 3, 31, 24, 32, 25, 12, 15, 36, 23, 39, 2, 26, 38, 13, 5, 37, 6, 27, 35, 33, 14, 18, 11, 22, 17, 28, 40, 9, 20, 7, 19, 10, 4, 16, 34, 8, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "39", "1 -0.68", "11 -0.19", "12 0.3", "13 -0.18", "14 0.27", "15 0.27", "16 0.37", "17 -0.2", "18 -0.2", "19 -0.33", "2 -0.57", "20 0.48", "22 -0.15", "23 0.28", "24 0.57", "25 -0.15", "26 -0.15", "27 0.33", "28 -0.15", "29 0.08", "3 -0.36", "30 0.27", "31 0.27", "32 0.28", "37 0.1", "4 -0.81", "46 0.1", "47 0.1", "48 0.1", "49 0.1", "5 -0.66", "51 0.27", "54 0.15", "55 0.15", "58 0.15", "59 0.4", "6 0.03", "7 -0.81", "8 0.18" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 92, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 cation", "1 6 donor", "1 7 cation", "5 6 13 19 21 22 rings", "6 21 22 25 26 28 29 rings", "6 4 8 9 10 14 15 rings", "6 5 8 12 13 19 20 rings" } } }, count { heavy-atom 32, 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 1 } }