PC-Compounds ::= { { id { id cid 70697653 }, 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 { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21 }, aid2 { 7, 49, 22, 4, 7, 10, 14, 5, 9, 23, 6, 13, 24, 11, 12, 25, 8, 26, 9, 17, 18, 27, 28, 11, 29, 30, 31, 32, 16, 19, 33, 15, 34, 35, 36, 37, 38, 16, 39, 40, 21, 41, 42, 43, 44, 45, 46, 20, 47, 48, 22, 50, 51, 22, 52 }, 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, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 7, bottom 10, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 9, bottom 5, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 6, bottom 13, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 12, bottom 11, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 1, top 8, bottom 3, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 6, top 16, bottom 19, below 33, 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 { { -45458, 10, -4 }, { 61355, 10, -4 }, { -21713, 10, -4 }, { -15071, 10, -4 }, { -1109, 10, -4 }, { 795, 10, -3 }, { -35465, 10, -4 }, { -39029, 10, -4 }, { -25811, 10, -4 }, { -13133, 10, -4 }, { 148, 10, -3 }, { 223, 10, -2 }, { 5165, 10, -4 }, { -23393, 10, -4 }, { 19011, 10, -4 }, { 28082, 10, -4 }, { -50436, 10, -4 }, { -43151, 10, -4 }, { 31449, 10, -4 }, { 46145, 10, -4 }, { 40622, 10, -4 }, { 50207, 10, -4 }, { -13803, 10, -4 }, { -1744, 10, -4 }, { 8861, 10, -4 }, { -34506, 10, -4 }, { -25981, 10, -4 }, { -23968, 10, -4 }, { -17324, 10, -4 }, { -13207, 10, -4 }, { 2105, 10, -4 }, { 7149, 10, -4 }, { 21645, 10, -4 }, { -113, 10, -3 }, { 586, 10, -3 }, { -2941, 10, -3 }, { -13846, 10, -4 }, { -28314, 10, -4 }, { 18037, 10, -4 }, { 23335, 10, -4 }, { -48363, 10, -4 }, { -52017, 10, -4 }, { -59867, 10, -4 }, { -45419, 10, -4 }, { -35168, 10, -4 }, { -52067, 10, -4 }, { 30045, 10, -4 }, { 28701, 10, -4 }, { -42375, 10, -4 }, { 52197, 10, -4 }, { 48229, 10, -4 }, { 44413, 10, -4 } }, y { { 15817, 10, -4 }, { -3398, 10, -4 }, { 9086, 10, -4 }, { -4445, 10, -4 }, { -568, 10, -3 }, { 5524, 10, -4 }, { 6996, 10, -4 }, { -8096, 10, -4 }, { -14601, 10, -4 }, { 2013, 10, -3 }, { 19543, 10, -4 }, { 495, 10, -3 }, { -19413, 10, -4 }, { 12118, 10, -4 }, { -20351, 10, -4 }, { -9113, 10, -4 }, { -104, 10, -2 }, { -14471, 10, -4 }, { 15345, 10, -4 }, { 13124, 10, -4 }, { -11813, 10, -4 }, { -853, 10, -4 }, { -5257, 10, -4 }, { -4429, 10, -4 }, { 3587, 10, -4 }, { 8884, 10, -4 }, { -16146, 10, -4 }, { -24362, 10, -4 }, { 30029, 10, -4 }, { 1909, 10, -3 }, { 22862, 10, -4 }, { 2686, 10, -3 }, { 7459, 10, -4 }, { -27352, 10, -4 }, { -21227, 10, -4 }, { 4613, 10, -4 }, { 12625, 10, -4 }, { 218, 10, -2 }, { -19956, 10, -4 }, { -30141, 10, -4 }, { -5817, 10, -4 }, { -2111, 10, -3 }, { -6221, 10, -4 }, { -25123, 10, -4 }, { -13639, 10, -4 }, { -9586, 10, -4 }, { 14945, 10, -4 }, { 25459, 10, -4 }, { 24892, 10, -4 }, { 20261, 10, -4 }, { 1455, 10, -3 }, { -21952, 10, -4 } }, z { { 72, 10, -3 }, { 7673, 10, -4 }, { -1283, 10, -4 }, { 1909, 10, -4 }, { -4232, 10, -4 }, { 1682, 10, -4 }, { 5511, 10, -4 }, { 3162, 10, -4 }, { -1909, 10, -4 }, { 5092, 10, -4 }, { 292, 10, -4 }, { -4395, 10, -4 }, { -1548, 10, -4 }, { -1638, 10, -3 }, { -7861, 10, -4 }, { -3503, 10, -4 }, { -6846, 10, -4 }, { 16574, 10, -4 }, { 2406, 10, -4 }, { -706, 10, -4 }, { 467, 10, -4 }, { 3173, 10, -4 }, { 12833, 10, -4 }, { -15113, 10, -4 }, { 12486, 10, -4 }, { 16284, 10, -4 }, { -12759, 10, -4 }, { 2708, 10, -4 }, { 2921, 10, -4 }, { 16021, 10, -4 }, { -10136, 10, -4 }, { 6162, 10, -4 }, { -15077, 10, -4 }, { -5727, 10, -4 }, { 9255, 10, -4 }, { -2155, 10, -3 }, { -21681, 10, -4 }, { -17863, 10, -4 }, { -18787, 10, -4 }, { -5465, 10, -4 }, { -16557, 10, -4 }, { -8555, 10, -4 }, { -3152, 10, -4 }, { 15355, 10, -4 }, { 24035, 10, -4 }, { 20661, 10, -4 }, { 13294, 10, -4 }, { -799, 10, -4 }, { 2355, 10, -4 }, { 4986, 10, -4 }, { -11364, 10, -4 }, { 1139, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436C2B500000001" }, { 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 { 721373, 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 { 40692, 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 { "10 15 18338222874272706064", "10967382 1 18341053020310307150", "11132069 177 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"59755656 215 18412268307433618526", "9709674 26 18340214002718140335" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44101, 10, -2 }, { 1109, 10, -2 }, { 218, 10, -2 }, { 1, 10, 0 }, { 537, 10, -2 }, { 13, 10, -2 }, { -2, 10, -2 }, { -13, 10, -1 }, { 2, 10, 0 }, { -31, 10, -2 }, { -6, 10, -2 }, { -78, 10, -2 }, { -8, 10, -2 }, { 52, 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 { 942319, 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 { 2431, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 2 } } } } }, 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 { "11", "1 -0.68", "12 0.14", "15 0.14", "16 -0.28", "2 -0.57", "20 0.06", "21 -0.14", "22 0.49", "49 0.4", "52 0.15", "7 0.28" } }, { 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 { 18, 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 { "8", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "3 8 17 18 hydrophobe", "5 3 4 7 8 9 rings", "6 12 16 19 20 21 22 rings", "6 3 4 5 6 10 11 rings", "6 5 6 12 13 15 16 rings" } } }, count { heavy-atom 22, atom-chiral 6, atom-chiral-def 5, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }