PC-Compounds ::= { { id { id cid 60196364 }, 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 }, element { f, f, f, f, f, f, f, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 35 }, aid2 { 22, 36, 36, 36, 37, 37, 37, 19, 24, 19, 26, 34, 16, 23, 25, 27, 34, 14, 27, 34, 16, 17, 18, 38, 19, 39, 20, 40, 41, 21, 42, 43, 44, 22, 45, 46, 22, 47, 48, 49, 24, 50, 51, 52, 53, 27, 54, 55, 28, 29, 56, 30, 31, 57, 58, 59, 32, 60, 33, 61, 35, 37, 35, 36, 62 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 16, above 11, top 15, bottom 19, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 8, top 16, bottom 9, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 9, top 28, bottom 29, below 56, 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 }, conformers { { x { { 3803, 10, -4 }, { -30074, 10, -4 }, { -50945, 10, -4 }, { -43104, 10, -4 }, { -46272, 10, -4 }, { -5513, 10, -3 }, { -6297, 10, -3 }, { 10515, 10, -4 }, { 3585, 10, -4 }, { 76031, 10, -4 }, { 30762, 10, -4 }, { 53648, 10, -4 }, { 57589, 10, -4 }, { 69041, 10, -4 }, { 12746, 10, -4 }, { 16976, 10, -4 }, { 22626, 10, -4 }, { -1515, 10, -4 }, { 6489, 10, -4 }, { 18374, 10, -4 }, { -5802, 10, -4 }, { 4122, 10, -4 }, { 33868, 10, -4 }, { 23392, 10, -4 }, { 33929, 10, -4 }, { -6335, 10, -4 }, { 48492, 10, -4 }, { -19997, 10, -4 }, { -3818, 10, -4 }, { -29033, 10, -4 }, { -23579, 10, -4 }, { -41651, 10, -4 }, { -36197, 10, -4 }, { 67008, 10, -4 }, { -45233, 10, -4 }, { -40022, 10, -4 }, { -51317, 10, -4 }, { 12554, 10, -4 }, { 17221, 10, -4 }, { 32747, 10, -4 }, { 23278, 10, -4 }, { -2214, 10, -4 }, { -884, 10, -3 }, { -2723, 10, -4 }, { 25249, 10, -4 }, { 19181, 10, -4 }, { -6751, 10, -4 }, { -1568, 10, -3 }, { 1128, 10, -4 }, { 33983, 10, -4 }, { 43875, 10, -4 }, { 25736, 10, -4 }, { 23122, 10, -4 }, { 28285, 10, -4 }, { 32365, 10, -4 }, { -5765, 10, -4 }, { -3255, 10, -4 }, { -11602, 10, -4 }, { 5857, 10, -4 }, { -26185, 10, -4 }, { -16486, 10, -4 }, { -5507, 10, -3 } }, y { { 45624, 10, -4 }, { 15284, 10, -4 }, { 9357, 10, -4 }, { 24639, 10, -4 }, { -2549, 10, -3 }, { -5633, 10, -4 }, { -20925, 10, -4 }, { -2118, 10, -3 }, { -10124, 10, -4 }, { -18537, 10, -4 }, { -1751, 10, -4 }, { -13894, 10, -4 }, { 4205, 10, -4 }, { -357, 10, -4 }, { 15669, 10, -4 }, { 2235, 10, -4 }, { 26728, 10, -4 }, { 19306, 10, -4 }, { -8809, 10, -4 }, { 40324, 10, -4 }, { 32892, 10, -4 }, { 43854, 10, -4 }, { -14861, 10, -4 }, { -25398, 10, -4 }, { -1335, 10, -4 }, { -20016, 10, -4 }, { -4076, 10, -4 }, { -13622, 10, -4 }, { -26708, 10, -4 }, { -17541, 10, -4 }, { -3794, 10, -4 }, { -11631, 10, -4 }, { 2115, 10, -4 }, { -11562, 10, -4 }, { -1804, 10, -4 }, { 12626, 10, -4 }, { -15813, 10, -4 }, { 14967, 10, -4 }, { 3562, 10, -4 }, { 24621, 10, -4 }, { 27384, 10, -4 }, { 19451, 10, -4 }, { 12055, 10, -4 }, { -6209, 10, -4 }, { 47984, 10, -4 }, { 4023, 10, -3 }, { 32268, 10, -4 }, { 35399, 10, -4 }, { 53344, 10, -4 }, { -1354, 10, -3 }, { -18551, 10, -4 }, { -34709, 10, -4 }, { -27737, 10, -4 }, { -8596, 10, -4 }, { 8556, 10, -4 }, { -28098, 10, -4 }, { -1942, 10, -3 }, { -34026, 10, -4 }, { -31854, 10, -4 }, { -2519, 10, -3 }, { -664, 10, -4 }, { 2806, 10, -4 } }, z { { 22603, 10, -4 }, { -32823, 10, -4 }, { -31385, 10, -4 }, { -18143, 10, -4 }, { 23863, 10, -4 }, { 23937, 10, -4 }, { 10705, 10, -4 }, { 15984, 10, -4 }, { -3826, 10, -4 }, { -15377, 10, -4 }, { 9083, 10, -4 }, { -13073, 10, -4 }, { -354, 10, -4 }, { -3046, 10, -4 }, { 6621, 10, -4 }, { 12658, 10, -4 }, { 10564, 10, -4 }, { 1096, 10, -3 }, { 10042, 10, -4 }, { 5036, 10, -4 }, { 5438, 10, -4 }, { 9089, 10, -4 }, { 14953, 10, -4 }, { 1156, 10, -3 }, { -5168, 10, -4 }, { -6117, 10, -4 }, { -6477, 10, -4 }, { -542, 10, -3 }, { -19582, 10, -4 }, { 4457, 10, -4 }, { -14647, 10, -4 }, { 5106, 10, -4 }, { -13998, 10, -4 }, { -10907, 10, -4 }, { -4121, 10, -4 }, { -23865, 10, -4 }, { 15668, 10, -4 }, { -4335, 10, -4 }, { 23585, 10, -4 }, { 6967, 10, -4 }, { 21504, 10, -4 }, { 21911, 10, -4 }, { 7338, 10, -4 }, { 15352, 10, -4 }, { 8795, 10, -4 }, { -5899, 10, -4 }, { -547, 10, -3 }, { 9469, 10, -4 }, { 4528, 10, -4 }, { 2586, 10, -3 }, { 12508, 10, -4 }, { 16824, 10, -4 }, { 864, 10, -4 }, { -11095, 10, -4 }, { -9561, 10, -4 }, { 1279, 10, -4 }, { -27742, 10, -4 }, { -21978, 10, -4 }, { -19449, 10, -4 }, { 11635, 10, -4 }, { -22262, 10, -4 }, { -3614, 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 "0396860C00000001" }, { 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 { 783121, 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 { 50838, 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 { "10032420 55 17894912940451768209", "10190206 1 18339369557394002582", "10290309 65 18187645739531941987", "10366900 7 17968082167000652707", "11445158 3 18057337277973986551", "12156800 1 17768010533963275509", "12293681 160 18335696118783372008", "12553582 1 18342167847965527872", "12633046 712 17460285859426480315", "12788726 201 18198893713545088100", "13583140 156 18261376872156033731", "13590594 115 18271537458702020184", "13673619 4 18115035211619519939", "13782708 43 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"OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 67299, 10, -2 }, { 143, 10, -1 }, { 447, 10, -2 }, { 247, 10, -2 }, { 995, 10, -2 }, { 631, 10, -2 }, { -105, 10, -2 }, { -873, 10, -2 }, { -395, 10, -2 }, { 77, 10, -2 }, { 165, 10, -2 }, { -363, 10, -2 }, { -6, 10, -2 }, { 351, 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 { 1445139, 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 { 3733, 10, -1 } } } } }, 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, 83, 65, 82, 20, 45, 64, 92, 69, 88, 57, 16, 72, 98, 50, 51, 21, 55, 76, 75, 42, 95, 74, 30, 91, 27, 99, 37, 94, 56, 43, 44, 19, 63, 78, 6, 22, 25, 4, 52, 79, 100, 38, 97, 90, 47, 33, 29, 86, 77, 87, 40, 26, 62, 93, 15, 48, 101, 53, 73, 28, 58, 61, 84, 66, 24, 17, 12, 71, 60, 32, 54, 35, 80, 36, 89, 49, 13, 3, 31, 41, 18, 9, 81, 23, 2, 34, 70, 59, 85, 46, 68, 7, 14, 10, 39, 5, 67, 96, 11, 8 } } } } }, 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 { "34", "1 -0.34", "10 -0.57", "11 -0.81", "12 -0.66", "13 -0.21", "14 -0.21", "16 0.27", "19 0.56", "2 -0.34", "22 0.34", "23 0.27", "24 0.28", "25 0.33", "26 0.42", "27 0.6", "28 -0.14", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.14", "33 -0.14", "34 0.99", "35 -0.15", "36 1.16", "37 1.16", "4 -0.34", "5 -0.34", "6 -0.34", "60 0.15", "61 0.15", "62 0.15", "7 -0.34", "8 -0.56", "9 -0.56" } }, { 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 { 104, 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 { "10", "1 10 acceptor", "1 11 cation", "1 12 donor", "1 14 donor", "1 8 acceptor", "1 9 acceptor", "5 12 13 14 27 34 rings", "6 15 17 18 20 21 22 rings", "6 28 30 31 32 33 35 rings", "6 8 11 16 19 23 24 rings" } } }, count { heavy-atom 37, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }