PC-Compounds ::= { { id { id cid 56452372 }, 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, 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, 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, 1, 1, 2, 3, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30 }, aid2 { 4, 5, 6, 22, 24, 15, 13, 14, 16, 17, 20, 15, 21, 48, 27, 30, 11, 12, 15, 31, 13, 32, 33, 14, 34, 35, 36, 37, 38, 39, 18, 40, 41, 19, 42, 43, 19, 44, 45, 46, 47, 21, 23, 24, 25, 27, 26, 49, 28, 29, 50, 28, 51, 52, 53, 30, 54, 55 }, order { double, double, single, single, single, double, single, single, single, single, single, 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, single, single, single, single, single, double, single, single, single, double, double, single, double, double, single, single, single, single, 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 }, conformers { { x { { 43589, 10, -4 }, { -6002, 10, -4 }, { -1214, 10, -4 }, { 46098, 10, -4 }, { 52405, 10, -4 }, { 27488, 10, -4 }, { -44327, 10, -4 }, { -16995, 10, -4 }, { 37858, 10, -4 }, { -539, 10, -4 }, { 3827, 10, -4 }, { 10896, 10, -4 }, { 17003, 10, -4 }, { 23808, 10, -4 }, { -6147, 10, -4 }, { -45345, 10, -4 }, { -50482, 10, -4 }, { -55251, 10, -4 }, { -52866, 10, -4 }, { -38291, 10, -4 }, { -24831, 10, -4 }, { 42403, 10, -4 }, { -45849, 10, -4 }, { -18929, 10, -4 }, { 44913, 10, -4 }, { -39947, 10, -4 }, { 38942, 10, -4 }, { -26487, 10, -4 }, { 43898, 10, -4 }, { 40372, 10, -4 }, { -8653, 10, -4 }, { 5207, 10, -4 }, { -3781, 10, -4 }, { 8105, 10, -4 }, { 12836, 10, -4 }, { 19961, 10, -4 }, { 15476, 10, -4 }, { 22725, 10, -4 }, { 31651, 10, -4 }, { -49077, 10, -4 }, { -35852, 10, -4 }, { -4397, 10, -3 }, { -59986, 10, -4 }, { -65518, 10, -4 }, { -53716, 10, -4 }, { -43874, 10, -4 }, { -61234, 10, -4 }, { -20789, 10, -4 }, { -56364, 10, -4 }, { 4764, 10, -3 }, { -45832, 10, -4 }, { 3684, 10, -3 }, { -21891, 10, -4 }, { 45799, 10, -4 }, { 39443, 10, -4 } }, y { { 14646, 10, -4 }, { -21456, 10, -4 }, { -1718, 10, -4 }, { 19708, 10, -4 }, { 17885, 10, -4 }, { 18464, 10, -4 }, { 4036, 10, -4 }, { 3236, 10, -4 }, { -22582, 10, -4 }, { 19432, 10, -4 }, { 21205, 10, -4 }, { 22263, 10, -4 }, { 14183, 10, -4 }, { 15055, 10, -4 }, { 5714, 10, -4 }, { 15291, 10, -4 }, { 7085, 10, -4 }, { 24714, 10, -4 }, { 22157, 10, -4 }, { -7975, 10, -4 }, { -8529, 10, -4 }, { -2935, 10, -4 }, { -19684, 10, -4 }, { -20794, 10, -4 }, { -10946, 10, -4 }, { -31948, 10, -4 }, { -9187, 10, -4 }, { -32504, 10, -4 }, { -2477, 10, -3 }, { -30045, 10, -4 }, { 26525, 10, -4 }, { 3196, 10, -3 }, { 17952, 10, -4 }, { 19714, 10, -4 }, { 33075, 10, -4 }, { 16856, 10, -4 }, { 3356, 10, -4 }, { 4236, 10, -4 }, { 18407, 10, -4 }, { 12161, 10, -4 }, { 20517, 10, -4 }, { 4449, 10, -4 }, { 1728, 10, -4 }, { 21919, 10, -4 }, { 35167, 10, -4 }, { 275, 10, -2 }, { 25316, 10, -4 }, { 11127, 10, -4 }, { -19434, 10, -4 }, { -6621, 10, -4 }, { -41066, 10, -4 }, { -3554, 10, -4 }, { -42051, 10, -4 }, { -31211, 10, -4 }, { -40766, 10, -4 } }, z { { 3607, 10, -4 }, { -8888, 10, -4 }, { -19736, 10, -4 }, { 16925, 10, -4 }, { -7397, 10, -4 }, { -87, 10, -3 }, { 4326, 10, -4 }, { -2999, 10, -4 }, { 17966, 10, -4 }, { -8941, 10, -4 }, { 5614, 10, -4 }, { -187, 10, -2 }, { 8824, 10, -4 }, { -14908, 10, -4 }, { -11313, 10, -4 }, { -4931, 10, -4 }, { 17219, 10, -4 }, { 1866, 10, -4 }, { 16646, 10, -4 }, { 1277, 10, -4 }, { -2342, 10, -4 }, { 4633, 10, -4 }, { 1848, 10, -4 }, { -5391, 10, -4 }, { -6451, 10, -4 }, { -1202, 10, -4 }, { 16504, 10, -4 }, { -4823, 10, -4 }, { -534, 10, -3 }, { 6977, 10, -4 }, { -11075, 10, -4 }, { 7392, 10, -4 }, { 12784, 10, -4 }, { -28994, 10, -4 }, { -18633, 10, -4 }, { 19021, 10, -4 }, { 8323, 10, -4 }, { -16038, 10, -4 }, { -21773, 10, -4 }, { -14741, 10, -4 }, { -6319, 10, -4 }, { 25618, 10, -4 }, { 18236, 10, -4 }, { -794, 10, -4 }, { -957, 10, -4 }, { 19949, 10, -4 }, { 22935, 10, -4 }, { 2142, 10, -4 }, { 4597, 10, -4 }, { -16032, 10, -4 }, { -771, 10, -4 }, { 25538, 10, -4 }, { -7202, 10, -4 }, { -13849, 10, -4 }, { 8366, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035D651400000001" }, { 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 { 876189, 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 { 50765, 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 { "10692045 39 18058178219817464315", "10764073 3 18054511309499062949", "10928967 22 17603855672518349402", "11135926 11 18260821623426659972", "11578080 2 12894527468816117315", "11796584 16 18271535238251186084", "12107183 9 18338799988057286169", "12128747 34 18202275927044142449", "12422481 6 18262239898362411661", "12596602 18 17773601700961110696", "12633257 1 18340763737120345851", "12892183 10 18128531754946246828", "13583140 156 17773867786838313137", "13692114 37 17684066012538860885", "14020679 6 17822870684148482899", "14347332 77 18270112552421502927", "14705955 166 16842748323714320602", "15064986 96 17632301142726366182", "15250474 111 18263925616932950063", "15484559 13 15874431445187390036", "15537594 2 18040439862934844146", "15664445 248 18187940525155206700", "16067690 210 17060063613904131875", "16110190 28 18409722942320677698", "17818456 19 18341056220298787353", "17974551 9 18341327898475824891", "1813 80 17167579401439196748", "19301679 30 18118980328445481947", "20691752 17 17385717019748973158", "20775530 9 17315057867379563410", "21033648 29 16415485973219009393", "21421861 104 18261108557095800440", "21585483 110 18045212744448226701", "21703447 108 17554874843736096401", "21859007 373 17897161313546611573", "23559900 14 18058754436534441228", "3117164 225 18411984628800671769", "3493558 16 16266872442735686291", "3633792 109 18116133607004705375", "3680242 22 18264206911584701714", "3886686 26 18339084791982687539", "460360 51 18336272309841684119", "5104073 3 18412260648884138931", "56633871 153 18264483975461453987", "6823239 73 18201733829705738566", "7097593 13 18264487454516098653", "7226269 152 17846786169980229529", "8509985 295 18060417984594898024" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57643, 10, -2 }, { 1357, 10, -2 }, { 404, 10, -2 }, { 16, 10, -1 }, { 265, 10, -2 }, { 221, 10, -2 }, { 16, 10, -2 }, { -56, 10, -2 }, { 49, 10, -1 }, { 76, 10, -2 }, { -6, 10, -2 }, { -59, 10, -2 }, { -52, 10, -2 }, { -167, 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 { 122517, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 322, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 94, 42, 67, 141, 139, 36, 8, 142, 21, 74, 91, 149, 65, 35, 144, 7, 110, 116, 97, 32, 86, 118, 78, 101, 77, 26, 105, 80, 9, 147, 56, 145, 124, 89, 27, 121, 108, 129, 92, 53, 12, 123, 153, 150, 2, 140, 58, 66, 127, 133, 47, 48, 103, 33, 25, 37, 151, 34, 5, 15, 75, 79, 107, 154, 28, 68, 126, 54, 109, 152, 119, 102, 59, 122, 146, 138, 24, 96, 84, 13, 82, 85, 71, 128, 95, 106, 10, 100, 120, 72, 23, 113, 155, 93, 83, 130, 45, 29, 134, 115, 81, 64, 70, 41, 18, 38, 11, 111, 135, 50, 22, 6, 3, 46, 114, 125, 69, 19, 112, 104, 137, 143, 4, 99, 51, 40, 14, 136, 76, 60, 52, 57, 30, 132, 39, 131, 73, 55, 98, 49, 16, 17, 61, 20, 88, 90, 62, 44, 87, 148, 117, 63, 31, 43 } } } } }, 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 1.45", "10 0.06", "13 0.36", "14 0.36", "15 0.57", "16 0.37", "17 0.37", "2 -0.19", "20 0.1", "21 0.12", "22 -0.01", "23 -0.15", "24 0.19", "25 -0.15", "26 -0.15", "27 0.16", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.16", "4 -0.65", "48 0.37", "49 0.15", "5 -0.65", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.85", "7 -0.84", "8 -0.55", "9 -0.62" } }, { 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 cation", "1 8 donor", "1 9 acceptor", "5 7 16 17 18 19 rings", "6 20 21 23 24 26 28 rings", "6 6 10 11 12 13 14 rings", "6 9 22 25 27 29 30 rings" } } }, count { heavy-atom 30, 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 3 } } }