PC-Compounds ::= { { id { id cid 56932090 }, 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 }, element { o, o, o, n, n, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 26 }, aid2 { 11, 12, 16, 19, 7, 8, 9, 13, 14, 41, 15, 22, 42, 10, 27, 28, 11, 29, 30, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 39, 40, 15, 16, 19, 17, 18, 20, 19, 21, 23, 43, 24, 44, 25, 45, 46, 24, 47, 48, 26, 49, 50, 51 }, order { single, single, double, 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, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, 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, 47, 48, 49, 50, 51 }, conformers { { x { { 58553, 10, -4 }, { -12607, 10, -4 }, { -34589, 10, -4 }, { 4158, 10, -3 }, { 1514, 10, -4 }, { -10425, 10, -4 }, { 39022, 10, -4 }, { 51736, 10, -4 }, { 45872, 10, -4 }, { 25683, 10, -4 }, { 5433, 10, -3 }, { 48592, 10, -4 }, { 13868, 10, -4 }, { -10638, 10, -4 }, { -16184, 10, -4 }, { -17634, 10, -4 }, { -30793, 10, -4 }, { -36521, 10, -4 }, { -2951, 10, -3 }, { -37567, 10, -4 }, { -49048, 10, -4 }, { -7354, 10, -4 }, { -50042, 10, -4 }, { -55775, 10, -4 }, { 2929, 10, -4 }, { 15008, 10, -4 }, { 38336, 10, -4 }, { 47138, 10, -4 }, { 48323, 10, -4 }, { 6109, 10, -3 }, { 55, 10, -1 }, { 38185, 10, -4 }, { 24173, 10, -4 }, { 25884, 10, -4 }, { 62324, 10, -4 }, { 4542, 10, -3 }, { 52363, 10, -4 }, { 39483, 10, -4 }, { 13681, 10, -4 }, { 15177, 10, -4 }, { 2304, 10, -4 }, { -13425, 10, -4 }, { -33306, 10, -4 }, { -53734, 10, -4 }, { -3899, 10, -4 }, { -16409, 10, -4 }, { -55283, 10, -4 }, { -65487, 10, -4 }, { 315, 10, -4 }, { 22013, 10, -4 }, { 18117, 10, -4 } }, y { { -24319, 10, -4 }, { -18687, 10, -4 }, { 17018, 10, -4 }, { -3822, 10, -4 }, { 3892, 10, -4 }, { 23278, 10, -4 }, { 8047, 10, -4 }, { -1033, 10, -4 }, { -15083, 10, -4 }, { 6641, 10, -4 }, { -13589, 10, -4 }, { -27308, 10, -4 }, { 5165, 10, -4 }, { 2346, 10, -4 }, { 11353, 10, -4 }, { -10436, 10, -4 }, { -13005, 10, -4 }, { -3699, 10, -4 }, { 885, 10, -3 }, { -24911, 10, -4 }, { -6261, 10, -4 }, { 33609, 10, -4 }, { -27439, 10, -4 }, { -18125, 10, -4 }, { 4271, 10, -3 }, { 44808, 10, -4 }, { 16948, 10, -4 }, { 9935, 10, -4 }, { 695, 10, -3 }, { 2241, 10, -4 }, { -12471, 10, -4 }, { -17835, 10, -4 }, { 15643, 10, -4 }, { -1679, 10, -4 }, { -11699, 10, -4 }, { -16641, 10, -4 }, { -35526, 10, -4 }, { -30824, 10, -4 }, { 13749, 10, -4 }, { -3771, 10, -4 }, { -1221, 10, -4 }, { 26733, 10, -4 }, { -32335, 10, -4 }, { 845, 10, -4 }, { 29577, 10, -4 }, { 39417, 10, -4 }, { -36675, 10, -4 }, { -20097, 10, -4 }, { 48017, 10, -4 }, { 51592, 10, -4 }, { 3985, 10, -3 } }, z { { 10773, 10, -4 }, { -17203, 10, -4 }, { 15825, 10, -4 }, { 676, 10, -4 }, { -12494, 10, -4 }, { 5422, 10, -4 }, { -7458, 10, -4 }, { 10925, 10, -4 }, { -7732, 10, -4 }, { -14819, 10, -4 }, { 19201, 10, -4 }, { 987, 10, -4 }, { -5256, 10, -4 }, { -6382, 10, -4 }, { 1949, 10, -4 }, { -9639, 10, -4 }, { -3565, 10, -4 }, { 5049, 10, -4 }, { 8204, 10, -4 }, { -6495, 10, -4 }, { 10771, 10, -4 }, { -4087, 10, -4 }, { -785, 10, -4 }, { 7838, 10, -4 }, { 1825, 10, -4 }, { -353, 10, -3 }, { -1066, 10, -4 }, { -14597, 10, -4 }, { 17615, 10, -4 }, { 6201, 10, -4 }, { -13244, 10, -4 }, { -15015, 10, -4 }, { -20922, 10, -4 }, { -21949, 10, -4 }, { 26436, 10, -4 }, { 24823, 10, -4 }, { -5185, 10, -4 }, { 5985, 10, -4 }, { 1518, 10, -4 }, { 961, 10, -4 }, { -21259, 10, -4 }, { 14519, 10, -4 }, { -1319, 10, -3 }, { 17527, 10, -4 }, { -13667, 10, -4 }, { -6202, 10, -4 }, { -3066, 10, -4 }, { 12281, 10, -4 }, { 10948, 10, -4 }, { 1215, 10, -4 }, { -12656, 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 "0364B6FA00000009" }, { 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 { 68867, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 6092, 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 { "10074138 170 18125439713748970673", "10319926 262 17917157083116052902", "11578080 2 18042673078615574845", "11963148 33 17117756398475987087", "12422481 6 18058461923486789991", "12553582 1 18341896320439160028", "12633257 1 16917062304353887810", "12788726 201 18263377931715285340", "12839892 36 18272937089569861703", "12925494 130 17628082195897369811", "13533116 47 18188213216116232890", "13583140 156 17701795736747120504", "13692114 37 17835242238444552229", "13782708 43 17532375456046758251", "14420673 8 17910684159617069054", "14528608 73 9439404622942086822", "15042514 8 18339365141134166949", "15475509 35 17681858515401822467", "17349148 13 17895202082082413698", "17492 89 18336827481994298094", "17780758 139 18119234083617874010", "1813 80 18336263534801511572", "19377110 9 18410853304898741024", "21033648 144 12247680443850444139", "21033648 29 16630255727109026683", "23366157 5 17976547435550380181", "23559900 14 17344379776180011333", "3472631 163 9727631713480565466", "3886686 26 17474108696515524554", "4409770 3 18044934572217828365", "463206 1 18260551172666400650", "5104073 3 18273213071841985482", "56633871 153 18269001898898857681", "7970288 3 18334855039037580554", "79837 15 17692815887306725856", "90316 7 18340776939908160988", "9981440 41 17544478557252998857" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50252, 10, -2 }, { 1323, 10, -2 }, { 461, 10, -2 }, { 14, 10, -1 }, { 753, 10, -2 }, { 538, 10, -2 }, { 15, 10, -2 }, { -1442, 10, -2 }, { 528, 10, -2 }, { 141, 10, -2 }, { 5, 10, -2 }, { 69, 10, -2 }, { -37, 10, -2 }, { -181, 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 { 1058701, 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 { 2804, 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 { 9, 27, 24, 56, 16, 34, 8, 23, 60, 17, 49, 65, 42, 6, 28, 54, 7, 55, 61, 46, 21, 25, 58, 53, 3, 57, 64, 29, 10, 30, 39, 52, 15, 26, 2, 22, 33, 4, 50, 48, 43, 62, 11, 36, 38, 41, 5, 63, 44, 40, 31, 32, 19, 20, 45, 47, 13, 51, 12, 14, 18, 35, 1, 59, 37 } } } } }, 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 -0.56", "11 0.28", "12 0.28", "13 0.37", "14 0.11", "15 0.11", "16 0.47", "17 0.09", "18 0.09", "19 0.47", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.51", "23 -0.15", "24 -0.15", "25 -0.29", "26 -0.3", "3 -0.57", "4 -0.81", "41 0.4", "42 0.4", "43 0.15", "44 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.87", "50 0.15", "51 0.15", "6 -0.87", "7 0.27", "8 0.27", "9 0.27" } }, { 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 26 hydrophobe", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 5 donor", "1 6 cation", "1 6 donor", "6 1 4 8 9 11 12 rings", "6 14 15 16 17 18 19 rings", "6 17 18 20 21 23 24 rings" } } }, count { heavy-atom 26, 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 21 } } }