PC-Compounds ::= { { id { id cid 53694223 }, 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 }, element { s, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 27 }, aid2 { 15, 18, 8, 12, 13, 17, 12, 19, 26, 46, 16, 18, 9, 10, 11, 28, 29, 30, 31, 32, 33, 34, 35, 36, 13, 37, 38, 19, 20, 21, 16, 24, 25, 22, 23, 19, 22, 39, 23, 40, 41, 42, 26, 43, 27, 44, 27, 45 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, 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 }, conformers { { x { { -48102, 10, -4 }, { 54964, 10, -4 }, { 32911, 10, -4 }, { 57383, 10, -4 }, { -26361, 10, -4 }, { -76721, 10, -4 }, { -29548, 10, -4 }, { 68048, 10, -4 }, { 78125, 10, -4 }, { 70725, 10, -4 }, { 684, 10, -2 }, { 50881, 10, -4 }, { 36987, 10, -4 }, { -7885, 10, -4 }, { -52079, 10, -4 }, { -40845, 10, -4 }, { 19449, 10, -4 }, { -32218, 10, -4 }, { -22134, 10, -4 }, { -3464, 10, -4 }, { 1362, 10, -4 }, { 10202, 10, -4 }, { 15029, 10, -4 }, { -64262, 10, -4 }, { -41871, 10, -4 }, { -65008, 10, -4 }, { -5397, 10, -3 }, { 88296, 10, -4 }, { 76031, 10, -4 }, { 78446, 10, -4 }, { 80637, 10, -4 }, { 70011, 10, -4 }, { 63216, 10, -4 }, { 7727, 10, -3 }, { 68864, 10, -4 }, { 5956, 10, -3 }, { 3719, 10, -3 }, { 30584, 10, -4 }, { -104, 10, -2 }, { -1885, 10, -4 }, { 13249, 10, -4 }, { 2219, 10, -3 }, { -7286, 10, -3 }, { -33308, 10, -4 }, { -54671, 10, -4 }, { -83335, 10, -4 } }, y { { 14743, 10, -4 }, { -14504, 10, -4 }, { 13512, 10, -4 }, { 7023, 10, -4 }, { 34194, 10, -4 }, { -28764, 10, -4 }, { -632, 10, -4 }, { -17765, 10, -4 }, { -8589, 10, -4 }, { -32363, 10, -4 }, { -15816, 10, -4 }, { -1669, 10, -4 }, { 159, 10, -4 }, { 20321, 10, -4 }, { -1835, 10, -4 }, { -8513, 10, -4 }, { 15761, 10, -4 }, { 11695, 10, -4 }, { 22706, 10, -4 }, { 9777, 10, -4 }, { 28583, 10, -4 }, { 7498, 10, -4 }, { 26304, 10, -4 }, { -8456, 10, -4 }, { -22305, 10, -4 }, { -22104, 10, -4 }, { -28959, 10, -4 }, { -12521, 10, -4 }, { -7832, 10, -4 }, { 1596, 10, -4 }, { -35631, 10, -4 }, { -33885, 10, -4 }, { -38925, 10, -4 }, { -20642, 10, -4 }, { -5386, 10, -4 }, { 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10, -4 }, { -9997, 10, -4 }, { -6161, 10, -4 }, { 6529, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03334F0F00000001" }, { 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 { 800734, 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 { 4575, 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 { "10050765 1 18410291423675894892", "10209105 3 18408600358561480979", "10669705 251 18130515196703749102", "10740516 88 18271541831090114102", "10939801 23 18271804696647607958", "11059845 2 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18202280282267392638" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52517, 10, -2 }, { 2313, 10, -2 }, { 398, 10, -2 }, { 9, 10, -1 }, { 2117, 10, -2 }, { 38, 10, -2 }, { 11, 10, -2 }, { 2623, 10, -2 }, { -5, 10, -2 }, { -255, 10, -2 }, { 58, 10, -2 }, { 76, 10, -2 }, { 7, 10, -2 }, { 1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1123328, 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 { 2932, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 35, 22, 25, 46, 37, 4, 3, 87, 23, 18, 68, 73, 21, 67, 2, 54, 30, 58, 6, 40, 19, 24, 77, 71, 14, 47, 79, 56, 16, 34, 89, 83, 88, 9, 15, 61, 66, 63, 11, 8, 48, 36, 28, 76, 5, 41, 93, 64, 26, 49, 31, 7, 45, 20, 12, 90, 13, 72, 65, 86, 80, 52, 69, 27, 17, 70, 51, 92, 42, 85, 75, 91, 32, 55, 74, 43, 33, 84, 57, 10, 29, 38, 59, 81, 60, 39, 53, 62, 50, 82, 78, 44 } } } } }, 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 { "32", "1 -0.08", "12 0.66", "13 0.34", "14 0.09", "15 0.04", "16 0.23", "17 0.08", "18 0.29", "19 0.57", "2 -0.43", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "3 -0.36", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.45", "5 -0.57", "6 -0.53", "7 -0.57", "8 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 { 7, 10, 0 } }, { 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "4 8 9 10 11 hydrophobe", "5 1 7 15 16 18 rings", "6 14 17 20 21 22 23 rings", "6 15 16 24 25 26 27 rings" } } }, count { heavy-atom 27, 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 5 } } }