PC-Compounds ::= { { id { id cid 60258258 }, 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 { 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, 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, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 13, 19, 10, 11, 12, 12, 17, 13, 43, 44, 15, 19, 48, 8, 9, 13, 32, 10, 33, 34, 11, 35, 36, 37, 38, 39, 40, 14, 15, 16, 41, 42, 18, 45, 18, 46, 47, 20, 21, 22, 24, 49, 25, 50, 24, 25, 26, 51, 52, 27, 28, 29, 53, 30, 54, 31, 55, 31, 56, 57 }, order { double, double, single, 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, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, 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, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 39522, 10, -4 }, { -2162, 10, -4 }, { 32894, 10, -4 }, { 42251, 10, -4 }, { 47724, 10, -4 }, { 8008, 10, -4 }, { 29285, 10, -4 }, { 36409, 10, -4 }, { 19734, 10, -4 }, { 42745, 10, -4 }, { 26114, 10, -4 }, { 34901, 10, -4 }, { 39252, 10, -4 }, { 29261, 10, -4 }, { 21218, 10, -4 }, { 31292, 10, -4 }, { 44012, 10, -4 }, { 38797, 10, -4 }, { -2732, 10, -4 }, { -15753, 10, -4 }, { -2768, 10, -3 }, { -16053, 10, -4 }, { -40204, 10, -4 }, { -39906, 10, -4 }, { -28277, 10, -4 }, { -52884, 10, -4 }, { -58866, 10, -4 }, { -59125, 10, -4 }, { -71092, 10, -4 }, { -7135, 10, -3 }, { -77333, 10, -4 }, { 23418, 10, -4 }, { 28953, 10, -4 }, { 44028, 10, -4 }, { 15518, 10, -4 }, { 11261, 10, -4 }, { 46661, 10, -4 }, { 5128, 10, -3 }, { 33251, 10, -4 }, { 18193, 10, -4 }, { 26106, 10, -4 }, { 2025, 10, -3 }, { 46955, 10, -4 }, { 5489, 10, -3 }, { 27093, 10, -4 }, { 49936, 10, -4 }, { 40508, 10, -4 }, { 6738, 10, -4 }, { -27656, 10, -4 }, { -7023, 10, -4 }, { -49112, 10, -4 }, { -28335, 10, -4 }, { -54137, 10, -4 }, { -54598, 10, -4 }, { -75752, 10, -4 }, { -76211, 10, -4 }, { -86851, 10, -4 } }, y { { -39676, 10, -4 }, { 3368, 10, -3 }, { -2587, 10, -4 }, { 13096, 10, -4 }, { -45652, 10, -4 }, { 1289, 10, -3 }, { -30186, 10, -4 }, { -19959, 10, -4 }, { -23375, 10, -4 }, { -8589, 10, -4 }, { -11775, 10, -4 }, { 10735, 10, -4 }, { -38816, 10, -4 }, { 20679, 10, -4 }, { 17687, 10, -4 }, { 33898, 10, -4 }, { 26065, 10, -4 }, { 36728, 10, -4 }, { 21426, 10, -4 }, { 14904, 10, -4 }, { 21389, 10, -4 }, { 2295, 10, -4 }, { 2657, 10, -4 }, { 15265, 10, -4 }, { -3828, 10, -4 }, { -3698, 10, -4 }, { -11923, 10, -4 }, { -1599, 10, -4 }, { -18053, 10, -4 }, { -7726, 10, -4 }, { -15953, 10, -4 }, { -36902, 10, -4 }, { -15609, 10, -4 }, { -24484, 10, -4 }, { -30584, 10, -4 }, { -19436, 10, -4 }, { -113, 10, -3 }, { -12292, 10, -4 }, { -15427, 10, -4 }, { -6487, 10, -4 }, { 10199, 10, -4 }, { 26645, 10, -4 }, { -45295, 10, -4 }, { -5178, 10, -3 }, { 42097, 10, -4 }, { 27737, 10, -4 }, { 46954, 10, -4 }, { 283, 10, -3 }, { 31195, 10, -4 }, { -2942, 10, -4 }, { 20454, 10, -4 }, { -13627, 10, -4 }, { -13667, 10, -4 }, { 4784, 10, -4 }, { -24458, 10, -4 }, { -6093, 10, -4 }, { -20724, 10, -4 } }, z { { -12569, 10, -4 }, { 10127, 10, -4 }, { -1409, 10, -4 }, { -16308, 10, -4 }, { 8081, 10, -4 }, { 11626, 10, -4 }, { 6853, 10, -4 }, { 15684, 10, -4 }, { -2924, 10, -4 }, { 7671, 10, -4 }, { -10596, 10, -4 }, { -5208, 10, -4 }, { -317, 10, -4 }, { 262, 10, -3 }, { 14812, 10, -4 }, { -1187, 10, -4 }, { -19695, 10, -4 }, { -12545, 10, -4 }, { 952, 10, -3 }, { 6586, 10, -4 }, { 9788, 10, -4 }, { 628, 10, -4 }, { 1073, 10, -4 }, { 7032, 10, -4 }, { -2128, 10, -4 }, { -1784, 10, -4 }, { 776, 10, -3 }, { -1408, 10, -3 }, { 5009, 10, -4 }, { -16832, 10, -4 }, { -7287, 10, -4 }, { 13265, 10, -4 }, { 22479, 10, -4 }, { 22113, 10, -4 }, { -10032, 10, -4 }, { 2837, 10, -4 }, { 14698, 10, -4 }, { 1859, 10, -4 }, { -18066, 10, -4 }, { -16047, 10, -4 }, { 2112, 10, -3 }, { 21073, 10, -4 }, { 18191, 10, -4 }, { 4334, 10, -4 }, { 4574, 10, -4 }, { -2863, 10, -3 }, { -15705, 10, -4 }, { 11526, 10, -4 }, { 14474, 10, -4 }, { -2346, 10, -4 }, { 9601, 10, -4 }, { -6846, 10, -4 }, { 17397, 10, -4 }, { -21632, 10, -4 }, { 1244, 10, -3 }, { -26406, 10, -4 }, { -9431, 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 "039777D200000001" }, { 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 { 1025269, 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 { 50747, 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 { "10622 236 18269552750145729459", "11014199 57 18051981316464399138", "11069576 57 18411699868305809982", "11181472 205 18410015434527130813", "11315621 136 18338525153295459886", "11719270 70 18337103583793088848", "11963148 33 18197208368637276383", "12166972 35 18263362499449807142", "13150687 139 18124612009923302004", "13533116 47 18410856573052361543", "13540713 5 18199481990836654721", "1361 2 18119534481488203317", "13617811 41 18266174110181694413", "13782708 43 18040994034545058715", "14068700 675 18196651788040876554", "14114211 68 18190198947406840502", "14347332 77 18343860010000437953", "14675020 138 18126272267721942400", "14840074 17 17846223319274682229", "15001296 14 17273406395486766605", "15183329 4 18131072654353554717", "15250474 111 18342457049852173731", "15537594 2 18059012921020662245", "16991971 28 18338524019947028518", "17134984 74 18267302221737309253", "17492 89 18268430140020415706", "19026451 147 18410290285788181706", "19303781 99 18266443335347441047", "19315092 285 17989485208290271464", "19319366 153 18269554008571231948", "20587220 46 17703788136836172150", "20775438 99 18337943597201574947", "21304303 94 18261390087242506755", "21344244 246 18409457964761562022", "21599406 157 18040990774648745367", "23522609 53 18057070024119874441", "23559900 14 18338508617492048465", "23569914 152 17764554683861316437", "24893989 43 17128167575141598695", "255183 451 18198914604424811294", "3004659 81 18334851710294767200", "345986 75 17489872635541233729", "34797466 226 17095525136765891653", "3534868 343 18336837475819804789", "404807 78 17681568252452687995", "439807 62 18410572860682558843", "4435113 14 17969518172278912707", "46194498 28 18040707065550536324", "5104073 3 17917712366837493281", "5951187 136 14996293538885702374", "6058803 2 18198082295260122888" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6063, 10, -1 }, { 1749, 10, -2 }, { 52, 10, -1 }, { 152, 10, -2 }, { 3522, 10, -2 }, { 31, 10, -1 }, { -35, 10, -2 }, { 946, 10, -2 }, { -541, 10, -2 }, { -1127, 10, -2 }, { 5, 10, -2 }, { -54, 10, -2 }, { -42, 10, -2 }, { -234, 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 { 1316397, 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 { 3272, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 30, 57, 55, 14, 45, 50, 11, 59, 29, 20, 26, 24, 23, 10, 49, 58, 34, 54, 32, 19, 35, 17, 18, 53, 27, 12, 37, 61, 47, 36, 33, 40, 5, 25, 16, 52, 46, 15, 13, 31, 42, 8, 4, 6, 56, 39, 48, 38, 41, 60, 7, 43, 21, 22, 44, 9, 3, 2, 28, 51, 62 } } } } }, 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 -0.57", "10 0.37", "11 0.37", "12 0.41", "13 0.57", "14 -0.14", "15 0.44", "16 -0.15", "17 0.16", "18 -0.15", "19 0.54", "2 -0.57", "20 0.09", "21 -0.15", "22 -0.15", "24 -0.15", "25 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.84", "30 -0.15", "31 -0.15", "4 -0.62", "43 0.37", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.37", "49 0.15", "5 -0.8", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.73", "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 { 82, 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 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 20 21 22 23 24 25 rings", "6 26 27 28 29 30 31 rings", "6 3 7 8 9 10 11 rings", "6 4 12 14 16 17 18 rings" } } }, count { heavy-atom 31, 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 6 } } }