PC-Compounds ::= { { id { id cid 72678326 }, 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 }, element { s, 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 14, 15, 16, 16, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 29, 29, 30, 31, 31, 31 }, aid2 { 26, 29, 17, 23, 52, 28, 31, 10, 11, 17, 12, 16, 22, 15, 21, 44, 26, 30, 10, 11, 12, 13, 32, 33, 34, 35, 36, 37, 15, 20, 17, 18, 19, 38, 16, 23, 39, 19, 40, 41, 42, 43, 21, 24, 25, 26, 45, 46, 47, 48, 27, 49, 28, 50, 28, 51, 30, 53, 54, 55, 56, 57 }, order { single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 6, top 15, bottom 23, below 39, 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, 53, 54, 55, 56, 57 }, conformers { { x { { 46266, 10, -4 }, { -28942, 10, -4 }, { 29866, 10, -4 }, { -35482, 10, -4 }, { -17102, 10, -4 }, { 23847, 10, -4 }, 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-4 }, { -35758, 10, -4 }, { 21688, 10, -4 }, { 44924, 10, -4 }, { -24772, 10, -4 }, { -9627, 10, -4 }, { 23269, 10, -4 }, { -9519, 10, -4 }, { -1273, 10, -3 }, { -2033, 10, -3 }, { -19229, 10, -4 }, { -17133, 10, -4 }, { 2776, 10, -4 }, { -34598, 10, -4 }, { 10147, 10, -4 }, { 5011, 10, -4 }, { -31801, 10, -4 }, { -36777, 10, -4 }, { -2417, 10, -3 }, { 11487, 10, -4 }, { 24382, 10, -4 }, { -12794, 10, -4 }, { 8198, 10, -4 }, { 10018, 10, -4 }, { 35793, 10, -4 }, { -9195, 10, -4 }, { 21357, 10, -4 }, { 34042, 10, -4 }, { -2401, 10, -4 }, { -5618, 10, -4 }, { 57643, 10, -4 }, { -2867, 10, -3 }, { -14233, 10, -4 }, { -12452, 10, -4 }, { -27018, 10, -4 }, { -15795, 10, -4 }, { -27904, 10, -4 }, { -40533, 10, -4 }, { 10333, 10, -4 }, { -35942, 10, -4 }, { -4407, 10, -3 }, { -22985, 10, -4 }, { -15006, 10, -4 }, { 31021, 10, -4 }, { -23631, 10, -4 }, { -8039, 10, -4 }, { 6663, 10, -4 }, { 2069, 10, -4 }, { 242, 10, -4 }, { 45378, 10, -4 }, { 20152, 10, -4 }, { 23547, 10, -4 }, { 865, 10, -4 }, { -5284, 10, -4 }, { 65141, 10, -4 }, { 60106, 10, -4 }, { 5834, 10, -3 } }, z { { 24349, 10, -4 }, { 16762, 10, -4 }, { -25995, 10, -4 }, { 9161, 10, -4 }, { 4, 10, -2 }, { -8165, 10, -4 }, { -4352, 10, -4 }, { -397, 10, -4 }, { -5847, 10, -4 }, { 7145, 10, -4 }, { -12549, 10, -4 }, { -12603, 10, -4 }, { -441, 10, -3 }, { -4542, 10, -4 }, { -6541, 10, -4 }, { -10461, 10, -4 }, { 5203, 10, -4 }, { 694, 10, -4 }, { -6701, 10, -4 }, { -613, 10, -4 }, { -724, 10, -4 }, { 5608, 10, -4 }, { -25161, 10, -4 }, { 3019, 10, -4 }, { 2508, 10, -4 }, { 8491, 10, -4 }, { 6275, 10, -4 }, { 6001, 10, -4 }, { 19063, 10, -4 }, { 5682, 10, -4 }, { 8698, 10, -4 }, { 9895, 10, -4 }, { 15998, 10, -4 }, { -16562, 10, -4 }, { -19953, 10, -4 }, { -23466, 10, -4 }, { -11256, 10, -4 }, { -13149, 10, -4 }, { -4436, 10, -4 }, { 11317, 10, -4 }, { -4358, 10, -4 }, { -16715, 10, -4 }, { -956, 10, -4 }, { -5187, 10, -4 }, { 7235, 10, -4 }, { 12813, 10, -4 }, { -31661, 10, -4 }, { -2887, 10, -3 }, { 3382, 10, -4 }, { 2154, 10, -4 }, { 9047, 10, -4 }, { -35344, 10, -4 }, { 25759, 10, -4 }, { -166, 10, -4 }, { 11487, 10, -4 }, { -1436, 10, -4 }, { 16042, 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 "0454FBB600000001" }, { 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 { 785024, 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 { 66151, 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 { "10006869 2 18126563659334488188", "10074138 170 18265594529570707850", "10319926 262 18270666564732682402", "10411042 1 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31 18054521205251210622", "9777508 108 18269834216210706787", "9896288 288 18339634565018578098" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60428, 10, -2 }, { 1108, 10, -2 }, { 627, 10, -2 }, { 178, 10, -2 }, { 1266, 10, -2 }, { 635, 10, -2 }, { -42, 10, -2 }, { -602, 10, -2 }, { 486, 10, -2 }, { -138, 10, -1 }, { 182, 10, -2 }, { 247, 10, -2 }, { 19, 10, -2 }, { -185, 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 { 1314543, 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 { 3359, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 25, 17, 13, 10, 35, 24, 20, 15, 23, 29, 28, 8, 30, 31, 12, 36, 27, 16, 33, 26, 22, 11, 19, 9, 7, 32, 34, 2, 14, 6, 21, 5, 18, 3, 4 } } } } }, 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 { "42", "1 -0.08", "10 0.22", "11 0.22", "12 0.27", "13 -0.16", "14 -0.1", "15 -0.33", "16 0.45", "17 0.63", "18 -0.2", "19 -0.2", "2 -0.57", "21 -0.15", "22 0.45", "23 0.28", "24 -0.15", "25 -0.15", "26 0.2", "27 -0.15", "28 0.08", "29 -0.11", "3 -0.68", "30 0.08", "31 0.28", "38 0.1", "4 -0.36", "40 0.1", "41 0.1", "42 0.1", "43 0.1", "44 0.27", "49 0.15", "5 -0.51", "50 0.15", "51 0.15", "52 0.4", "53 0.15", "54 0.15", "6 -0.81", "7 0.03", "8 -0.57", "9 0.16" } }, { 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 { 78, 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 { "13", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 cation", "1 7 cation", "1 7 donor", "1 8 acceptor", "4 5 9 10 11 rings", "5 1 8 26 29 30 rings", "5 7 13 15 20 21 rings", "6 20 21 24 25 27 28 rings", "6 6 9 12 13 15 16 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }