PC-Compounds ::= { { id { id cid 60193559 }, 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, 63, 64, 65, 66, 67, 68, 69, 70 }, element { o, 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 18, 18, 19, 20, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 15, 51, 17, 19, 26, 34, 10, 12, 16, 13, 14, 19, 17, 23, 50, 28, 32, 33, 10, 11, 13, 35, 14, 36, 12, 15, 37, 17, 38, 39, 40, 18, 41, 42, 20, 43, 44, 22, 45, 21, 46, 47, 48, 22, 24, 49, 25, 52, 53, 26, 27, 28, 54, 55, 29, 30, 56, 57, 58, 31, 59, 31, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, 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, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 13, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 9, bottom 14, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 15, bottom 12, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 5, top 17, bottom 11, below 38, parity counterclockwise, 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, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 4779, 10, -4 }, { 22632, 10, -4 }, { -3807, 10, -3 }, { -43986, 10, -4 }, { 16725, 10, -4 }, { -16953, 10, -4 }, { 42964, 10, -4 }, { 71159, 10, -4 }, { 3726, 10, -4 }, { 5231, 10, -4 }, { 11635, 10, -4 }, { 23198, 10, -4 }, { -11235, 10, -4 }, { -7929, 10, -4 }, { 16204, 10, -4 }, { 25945, 10, -4 }, { 29315, 10, -4 }, { -11285, 10, -4 }, { -29936, 10, -4 }, { 19041, 10, -4 }, { -33706, 10, -4 }, { -24536, 10, -4 }, { 51267, 10, -4 }, { -47052, 10, -4 }, { 56919, 10, -4 }, { -51663, 10, -4 }, { -55116, 10, -4 }, { 65962, 10, -4 }, { -64337, 10, -4 }, { -67793, 10, -4 }, { -72403, 10, -4 }, { 83481, 10, -4 }, { 61167, 10, -4 }, { -35353, 10, -4 }, { 8154, 10, -4 }, { 6308, 10, -4 }, { 5415, 10, -4 }, { 30546, 10, -4 }, { -15484, 10, -4 }, { -14108, 10, -4 }, { 22552, 10, -4 }, { 21798, 10, -4 }, { 34316, 10, -4 }, { 30213, 10, -4 }, { -4683, 10, -4 }, { 10807, 10, -4 }, { 1564, 10, -3 }, { 26327, 10, -4 }, { -26683, 10, -4 }, { 47559, 10, -4 }, { 7942, 10, -4 }, { 59392, 10, -4 }, { 45353, 10, -4 }, { 48497, 10, -4 }, { 6258, 10, -3 }, { -51753, 10, -4 }, { 60797, 10, -4 }, { 74274, 10, -4 }, { -68003, 10, -4 }, { -7408, 10, -3 }, { -82274, 10, -4 }, { 8191, 10, -3 }, { 87489, 10, -4 }, { 91235, 10, -4 }, { 65076, 10, -4 }, { 58281, 10, -4 }, { 52128, 10, -4 }, { -29613, 10, -4 }, { -41205, 10, -4 }, { -28358, 10, -4 } }, y { { -44817, 10, -4 }, { -2034, 10, -4 }, { -17615, 10, -4 }, { -1501, 10, -4 }, { -201, 10, -3 }, { -11175, 10, -4 }, { -10132, 10, -4 }, { 23162, 10, -4 }, { -22011, 10, -4 }, { -73, 10, -2 }, { -22748, 10, -4 }, { -13232, 10, -4 }, { -24464, 10, -4 }, { -1299, 10, -4 }, { -36876, 10, -4 }, { 5412, 10, -4 }, { -7877, 10, -4 }, { 1161, 10, -3 }, { -8787, 10, -4 }, { 17255, 10, -4 }, { 5803, 10, -4 }, { 15122, 10, -4 }, { -5739, 10, -4 }, { 9855, 10, -4 }, { 8284, 10, -4 }, { 6073, 10, -4 }, { 17598, 10, -4 }, { 9622, 10, -4 }, { 10034, 10, -4 }, { 21559, 10, -4 }, { 17777, 10, -4 }, { 23116, 10, -4 }, { 31863, 10, -4 }, { 5473, 10, -4 }, { -28785, 10, -4 }, { -705, 10, -3 }, { -19037, 10, -4 }, { -18187, 10, -4 }, { -2859, 10, -3 }, { -30947, 10, -4 }, { -36854, 10, -4 }, { -41405, 10, -4 }, { 9241, 10, -4 }, { -1047, 10, -4 }, { 19792, 10, -4 }, { 14498, 10, -4 }, { 24462, 10, -4 }, { 22565, 10, -4 }, { 25745, 10, -4 }, { -15016, 10, -4 }, { -53753, 10, -4 }, { -13006, 10, -4 }, { -5937, 10, -4 }, { 15262, 10, -4 }, { 11144, 10, -4 }, { 20605, 10, -4 }, { 6317, 10, -4 }, { 2596, 10, -4 }, { 7119, 10, -4 }, { 27574, 10, -4 }, { 20856, 10, -4 }, { 19074, 10, -4 }, { 33271, 10, -4 }, { 17168, 10, -4 }, { 42059, 10, -4 }, { 28391, 10, -4 }, { 32648, 10, -4 }, { -1915, 10, -4 }, { 11482, 10, -4 }, { 11869, 10, -4 } }, z { { 5485, 10, -4 }, { 17498, 10, -4 }, { -3509, 10, -4 }, { 20645, 10, -4 }, { -10475, 10, -4 }, { -10424, 10, -4 }, { 956, 10, -3 }, { 4588, 10, -4 }, { -13637, 10, -4 }, { -17971, 10, -4 }, { -568, 10, -4 }, { -353, 10, -3 }, { -12227, 10, -4 }, { -13768, 10, -4 }, { 2816, 10, -4 }, { -19001, 10, -4 }, { 901, 10, -3 }, { -12792, 10, -4 }, { -6174, 10, -4 }, { -25551, 10, -4 }, { -5051, 10, -4 }, { -8287, 10, -4 }, { 20541, 10, -4 }, { -31, 10, -3 }, { 18365, 10, -4 }, { 12299, 10, -4 }, { -8652, 10, -4 }, { 6078, 10, -4 }, { 16568, 10, -4 }, { -4384, 10, -4 }, { 8226, 10, -4 }, { -3318, 10, -4 }, { -1641, 10, -4 }, { 29595, 10, -4 }, { -21053, 10, -4 }, { -28888, 10, -4 }, { 771, 10, -3 }, { -10013, 10, -4 }, { -2145, 10, -3 }, { -3911, 10, -4 }, { 11735, 10, -4 }, { -5437, 10, -4 }, { -13042, 10, -4 }, { -26779, 10, -4 }, { -1513, 10, -3 }, { -32181, 10, -4 }, { -1806, 10, -3 }, { -31796, 10, -4 }, { -7523, 10, -4 }, { 1933, 10, -4 }, { 765, 10, -3 }, { 21582, 10, -4 }, { 2976, 10, -3 }, { 17616, 10, -4 }, { 27323, 10, -4 }, { -18546, 10, -4 }, { -3024, 10, -4 }, { 7573, 10, -4 }, { 26373, 10, -4 }, { -10883, 10, -4 }, { 11547, 10, -4 }, { -13385, 10, -4 }, { -4261, 10, -4 }, { 1638, 10, -4 }, { -2596, 10, -4 }, { -11633, 10, -4 }, { 4479, 10, -4 }, { 35257, 10, -4 }, { 36628, 10, -4 }, { 24128, 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 "03967B1700000002" }, { 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 { 985826, 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 { 61368, 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 { "10 15 18260547818322874068", "10670039 82 15339123420325878657", "11410812 94 14692304919957912816", "11578080 2 17703803556517188830", "12390115 104 18131064982924694582", "12422481 6 18187356619512502540", "13782708 43 13117992310639518348", "14068700 675 11602819086242278310", "14347332 77 10737276922801933670", "14394314 77 18335698403522454964", "14840074 17 18343581845794828880", "14931854 50 16056596526265076833", "14955137 171 18041284253853306910", "15183329 4 14045747023748819000", "15338160 23 18190178078040014162", "15684973 49 18198901611900860310", "15840311 113 18411138013716820052", "15961568 22 16128370437860991825", "17980427 23 18336537296016686647", "1979834 28 18188777141032609247", "19958102 18 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-2 }, { -36, 10, -2 }, { -89, 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 { 1393092, 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 { 3703, 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 { 2, 72, 89, 11, 71, 40, 98, 96, 91, 79, 45, 78, 87, 35, 66, 75, 30, 97, 63, 59, 62, 56, 94, 88, 73, 83, 47, 68, 23, 81, 92, 57, 48, 86, 82, 14, 53, 77, 46, 80, 44, 74, 67, 29, 43, 41, 95, 55, 26, 36, 42, 37, 84, 19, 50, 93, 16, 7, 24, 31, 52, 51, 76, 90, 5, 28, 15, 60, 58, 18, 32, 20, 27, 33, 49, 25, 61, 64, 65, 38, 21, 69, 22, 85, 39, 17, 1, 9, 6, 34, 12, 54, 10, 3, 70, 8, 13, 4 } } } } }, 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 { "38", "1 -0.68", "10 0.41", "12 0.33", "13 0.3", "14 -0.03", "15 0.28", "16 0.27", "17 0.57", "18 -0.15", "19 0.62", "2 -0.57", "21 -0.01", "22 -0.15", "23 0.3", "24 0.03", "26 0.08", "27 -0.15", "28 0.27", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.27", "33 0.27", "34 0.28", "4 -0.36", "45 0.15", "49 0.15", "5 -0.81", "50 0.37", "51 0.4", "56 0.15", "59 0.15", "6 -0.47", "60 0.15", "61 0.15", "7 -0.73", "8 -0.81" } }, { 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 { 108, 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 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 donor", "1 8 cation", "5 5 9 10 11 12 rings", "5 6 9 10 13 14 rings", "6 24 26 27 29 30 31 rings", "6 6 14 18 19 21 22 rings" } } }, count { heavy-atom 34, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }