PC-Compounds ::= { { id { id cid 59989030 }, 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 }, element { s, o, o, o, 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, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 23, 24, 13, 16, 14, 15, 13, 10, 11, 12, 23, 25, 8, 9, 13, 30, 10, 31, 32, 11, 33, 34, 35, 36, 37, 38, 14, 39, 40, 41, 42, 17, 18, 43, 44, 45, 21, 46, 22, 47, 20, 21, 22, 23, 48, 49, 50, 51, 25, 26, 27, 28, 52, 29, 53, 29, 54, 55 }, order { single, single, single, single, single, single, double, 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, single, double, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { -5179, 10, -3 }, { 85383, 10, -4 }, { 8778, 10, -4 }, { 75094, 10, -4 }, { 39627, 10, -4 }, { -56341, 10, -4 }, { 66945, 10, -4 }, { 56679, 10, -4 }, { 59916, 10, -4 }, { 46231, 10, -4 }, { 49369, 10, -4 }, { 29312, 10, -4 }, { 76072, 10, -4 }, { 18654, 10, -4 }, { -3957, 10, -4 }, { 94807, 10, -4 }, { 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10, -4 }, { -15477, 10, -4 }, { -22807, 10, -4 }, { 18072, 10, -4 }, { -25467, 10, -4 }, { -18947, 10, -4 }, { -20408, 10, -4 }, { -19122, 10, -4 }, { -24267, 10, -4 }, { -17747, 10, -4 }, { -6381, 10, -4 }, { 15825, 10, -4 }, { 8188, 10, -4 }, { 28871, 10, -4 }, { 1383, 10, -3 }, { 34216, 10, -4 }, { 26812, 10, -4 }, { -435, 10, -4 }, { 18341, 10, -4 }, { 21114, 10, -4 }, { 4389, 10, -4 }, { -8312, 10, -4 }, { -3371, 10, -4 }, { 9387, 10, -4 }, { -16705, 10, -4 }, { -19045, 10, -4 }, { -22032, 10, -4 }, { -7971, 10, -4 }, { -5851, 10, -4 }, { -20539, 10, -4 }, { 11704, 10, -4 }, { 24746, 10, -4 }, { 23819, 10, -4 }, { -28475, 10, -4 }, { -17046, 10, -4 }, { -27639, 10, -4 }, { -20069, 10, -4 }, { -2638, 10, -3 }, { -14771, 10, -4 }, { 34712, 10, -4 }, { 8133, 10, -4 }, { 44297, 10, -4 }, { 31135, 10, -4 } }, z { { 1927, 10, -3 }, { 9884, 10, -4 }, { -7939, 10, -4 }, { 764, 10, -4 }, { -7369, 10, -4 }, { -3552, 10, -4 }, { -4043, 10, -4 }, { -12757, 10, -4 }, { 6689, 10, -4 }, { -1824, 10, -3 }, { 55, 10, -3 }, { -12733, 10, -4 }, { 2307, 10, -4 }, { -2257, 10, -4 }, { -3009, 10, -4 }, { 16572, 10, -4 }, { -11248, 10, -4 }, { 10241, 10, -4 }, { 7018, 10, -4 }, { 12381, 10, -4 }, { -6234, 10, -4 }, { 15254, 10, -4 }, { 8194, 10, -4 }, { 7531, 10, -4 }, { -4084, 10, -4 }, { 853, 10, -3 }, { -15077, 10, -4 }, { -2491, 10, -4 }, { -14151, 10, -4 }, { -10462, 10, -4 }, { -21111, 10, -4 }, { -6994, 10, -4 }, { 14075, 10, -4 }, { 12213, 10, -4 }, { -25319, 10, -4 }, { -23846, 10, -4 }, { 8785, 10, -4 }, { -5626, 10, -4 }, { -16715, 10, -4 }, { -21246, 10, -4 }, { 863, 10, -4 }, { 6477, 10, -4 }, { 22243, 10, -4 }, { 23533, 10, -4 }, { 9275, 10, -4 }, { -21577, 10, -4 }, { 17063, 10, -4 }, { 8879, 10, -4 }, { 23321, 10, -4 }, { -12756, 10, -4 }, { 25609, 10, -4 }, { 17602, 10, -4 }, { -24234, 10, -4 }, { -1926, 10, -4 }, { -22622, 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 "03935C2600000001" }, { 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 { 618311, 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 { 40669, 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 { "10280341 67 18262232219304297765", "10533779 1 18188484658946964589", "10554248 39 17560246808341769030", "10930396 42 16225768498597646349", "11135609 201 18262810550104512971", "11211813 15 18272651234195481217", "11374522 81 9223232937247094233", "11475781 23 18342184345135560414", "11477941 20 18201430433627132847", "11497681 19 10447927278674486074", "117089 54 11814736797866408621", "11963148 33 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Software", release "2019.06.18" }, value fvec { { 57309, 10, -2 }, { 2998, 10, -2 }, { 382, 10, -2 }, { 167, 10, -2 }, { 3777, 10, -2 }, { 101, 10, -2 }, { 9, 10, -2 }, { 3455, 10, -2 }, { 401, 10, -2 }, { -456, 10, -2 }, { -16, 10, -2 }, { -31, 10, -2 }, { 22, 10, -2 }, { 245, 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 { 1211885, 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 { 323, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 55, 81, 123, 162, 33, 137, 154, 20, 75, 16, 44, 128, 138, 74, 45, 32, 116, 96, 71, 101, 117, 147, 30, 92, 60, 108, 56, 6, 140, 18, 142, 121, 113, 98, 141, 43, 67, 58, 93, 159, 86, 57, 68, 62, 111, 155, 35, 52, 161, 91, 54, 148, 163, 42, 80, 160, 120, 26, 103, 110, 69, 136, 127, 105, 152, 87, 50, 134, 146, 145, 63, 100, 15, 84, 83, 143, 25, 38, 70, 10, 79, 65, 132, 12, 97, 133, 156, 59, 153, 104, 78, 77, 106, 118, 151, 37, 157, 126, 41, 102, 89, 144, 23, 24, 40, 13, 61, 95, 130, 90, 5, 112, 109, 48, 115, 2, 11, 124, 31, 131, 47, 14, 99, 119, 82, 7, 85, 28, 149, 4, 17, 27, 150, 21, 66, 64, 88, 158, 94, 29, 8, 36, 76, 53, 3, 22, 135, 34, 107, 72, 122, 125, 39, 139, 9, 51, 49, 114, 129, 46, 73, 19 } } } } }, 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 { "35", "1 -0.08", "10 0.27", "11 0.27", "12 0.27", "13 0.66", "14 0.28", "15 0.08", "16 0.28", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.43", "20 0.32", "21 -0.15", "22 -0.15", "23 0.2", "24 0.04", "25 0.23", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "4 -0.57", "46 0.15", "47 0.15", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.57", "7 0.06" } }, { 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 { 92, 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 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 acceptor", "5 1 6 23 24 25 rings", "6 15 17 18 19 21 22 rings", "6 24 25 26 27 28 29 rings", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }