PC-Compounds ::= { { id { id cid 51457145 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 25, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 33, 34, 35, 35, 35 }, aid2 { 20, 30, 25, 33, 26, 35, 8, 10, 13, 9, 11, 14, 14, 21, 18, 21, 9, 12, 36, 37, 38, 11, 39, 40, 41, 42, 43, 44, 45, 16, 17, 15, 18, 19, 20, 46, 22, 47, 23, 25, 48, 24, 27, 24, 49, 26, 50, 51, 26, 28, 29, 31, 52, 32, 53, 54, 55, 56, 34, 57, 34, 58, 59, 60, 61, 62, 63, 64, 65 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 12, below 36, 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, 63, 64, 65 }, conformers { { x { { -74413, 10, -4 }, { 13577, 10, -4 }, { 41259, 10, -4 }, { -30166, 10, -4 }, { -2103, 10, -4 }, { 17779, 10, -4 }, { 38993, 10, -4 }, { -22749, 10, -4 }, { -8699, 10, -4 }, { -23512, 10, -4 }, { -979, 10, -3 }, { -22035, 10, -4 }, { -43476, 10, -4 }, { 11847, 10, -4 }, { 18766, 10, -4 }, { -52381, 10, -4 }, { -47912, 10, -4 }, { 32749, 10, -4 }, { 12343, 10, -4 }, { -65722, 10, -4 }, { 31171, 10, -4 }, { -61254, 10, -4 }, { 40016, 10, -4 }, { -70159, 10, -4 }, { 19852, 10, -4 }, { 33703, 10, -4 }, { 3793, 10, -3 }, { 50014, 10, -4 }, { 32396, 10, -4 }, { -87907, 10, -4 }, { 56565, 10, -4 }, { 38947, 10, -4 }, { -658, 10, -4 }, { 51031, 10, -4 }, { 43996, 10, -4 }, { -27603, 10, -4 }, { -2645, 10, -4 }, { -9522, 10, -4 }, { -29099, 10, -4 }, { -22624, 10, -4 }, { -10868, 10, -4 }, { -4578, 10, -4 }, { -16793, 10, -4 }, { -16837, 10, -4 }, { -32109, 10, -4 }, { -49291, 10, -4 }, { -412, 10, -2 }, { 1545, 10, -4 }, { -64684, 10, -4 }, { 50875, 10, -4 }, { -8037, 10, -3 }, { 54538, 10, -4 }, { 23045, 10, -4 }, { -8859, 10, -3 }, { -9269, 10, -3 }, { -93412, 10, -4 }, { 65963, 10, -4 }, { 34652, 10, -4 }, { -5273, 10, -4 }, { -403, 10, -3 }, { -3952, 10, -4 }, { 56131, 10, -4 }, { 49641, 10, -4 }, { 34696, 10, -4 }, { 50041, 10, -4 } }, y { { 45, 10, -2 }, { 46396, 10, -4 }, { 44947, 10, -4 }, { -2075, 10, -4 }, { -1834, 10, -4 }, { -13976, 10, -4 }, { -2591, 10, -4 }, { -28, 10, -2 }, { -8595, 10, -4 }, { 4864, 10, -4 }, { -1317, 10, -4 }, { 10917, 10, -4 }, { -6022, 10, -4 }, { -192, 10, -3 }, { 1016, 10, -3 }, { 1306, 10, -4 }, { -17307, 10, -4 }, { 9286, 10, -4 }, { 22634, 10, -4 }, { -2652, 10, -4 }, { -13575, 10, -4 }, { -21264, 10, -4 }, { 21166, 10, -4 }, { -13936, 10, -4 }, { 34346, 10, -4 }, { 33609, 10, -4 }, { -26255, 10, -4 }, { -27238, 10, -4 }, { -37554, 10, -4 }, { -107, 10, -4 }, { -39522, 10, -4 }, { -49837, 10, -4 }, { 46245, 10, -4 }, { -50822, 10, -4 }, { 50824, 10, -4 }, { -9467, 10, -4 }, { -771, 10, -3 }, { -19292, 10, -4 }, { 4018, 10, -4 }, { 15548, 10, -4 }, { -11488, 10, -4 }, { 464, 10, -3 }, { 18331, 10, -4 }, { 10208, 10, -4 }, { 14778, 10, -4 }, { 103, 10, -2 }, { -23461, 10, -4 }, { 22774, 10, -4 }, { -301, 10, -2 }, { 2078, 10, -3 }, { -17578, 10, -4 }, { -18643, 10, -4 }, { -37099, 10, -4 }, { -1006, 10, -3 }, { 32, 10, -3 }, { 675, 10, -3 }, { -40297, 10, -4 }, { -58634, 10, -4 }, { 41947, 10, -4 }, { 41358, 10, -4 }, { 56673, 10, -4 }, { -60386, 10, -4 }, { 43877, 10, -4 }, { 53719, 10, -4 }, { 59792, 10, -4 } }, z { { -14366, 10, -4 }, { 2629, 10, -4 }, { 734, 10, -4 }, { 3032, 10, -4 }, { 1939, 10, -4 }, { 147, 10, -4 }, { -87, 10, -3 }, { 15727, 10, -4 }, { 13169, 10, -4 }, { -8033, 10, -4 }, { -10562, 10, -4 }, { 22501, 10, -4 }, { 2087, 10, -4 }, { 988, 10, -4 }, { 961, 10, -4 }, { -576, 10, -3 }, { 8982, 10, -4 }, { -15, 10, -4 }, { 1849, 10, -4 }, { -6713, 10, -4 }, { -742, 10, -4 }, { 803, 10, -3 }, { -73, 10, -4 }, { 182, 10, -4 }, { 177, 10, -3 }, { 807, 10, -4 }, { -1645, 10, -4 }, { -8542, 10, -4 }, { 4376, 10, -4 }, { -14888, 10, -4 }, { -9419, 10, -4 }, { 35, 10, -2 }, { 3585, 10, -4 }, { -3398, 10, -4 }, { -11969, 10, -4 }, { 22933, 10, -4 }, { 22279, 10, -4 }, { 10843, 10, -4 }, { -17427, 10, -4 }, { -5756, 10, -4 }, { -14539, 10, -4 }, { -18157, 10, -4 }, { 16423, 10, -4 }, { 32114, 10, -4 }, { 24405, 10, -4 }, { -11023, 10, -4 }, { 149, 10, -2 }, { 2554, 10, -4 }, { 13336, 10, -4 }, { -809, 10, -4 }, { -126, 10, -4 }, { -13429, 10, -4 }, { 9907, 10, -4 }, { -19409, 10, -4 }, { -5044, 10, -4 }, { -21413, 10, -4 }, { -14808, 10, -4 }, { 8206, 10, -4 }, { -5372, 10, -4 }, { 12789, 10, -4 }, { 4149, 10, -4 }, { -408, 10, -3 }, { -1827, 10, -3 }, { -16963, 10, -4 }, { -10365, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "03112C7900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1651623, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 56004, 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 { "10411042 1 18195525896766107830", "10622 236 18200879465693489875", "10673678 19 18045507670693751436", "10835480 77 18335697300136995149", "11411753 3 17967536805376015539", "11719270 70 18267018539401155568", "12107183 9 18126581011498158769", "12166972 35 18201435827082845411", "12440610 7 17751085923159677139", "12633046 712 17971788564330379339", "12645989 146 18124602980856643714", "13009979 54 17773886311264103442", "13533116 47 18342741827400681659", "13540713 5 17987539060030083745", "13636023 51 18410571825374050743", "13782708 43 18040719138967849507", "15183329 4 18188208672774589547", "15320294 125 16773216411112828591", "15400415 2 17834679670721952337", "15840311 113 18333734612031753381", "15890870 6 18121502620645896532", "15927050 60 18125443265771515158", "16991971 28 18199760159037032062", "16992752 21 18123762955086905622", "19301679 30 18266729196218198210", "19311894 1 17761491391919395720", "19315958 150 18335706104925628963", "19319366 153 18057042630216540472", "20505436 4 17701825616217693804", "21033648 29 17458625687780068857", "21133410 58 18338787941123706495", "2132832 1 18059017181132257113", "21344244 78 18200015275534683248", "21814621 53 18113623396288467555", "23559900 14 18409727361863157027", "23845131 108 17905608053559138586", "24771750 20 18190473847268740428", "255183 451 18271810056197594606", "32027 91 18408323259676585595", "3627633 1 17906175053972519076", "4015057 19 18335996302268866011", "404807 14 18193563259809719531", "4073 2 18042123340297332347", "4144715 1 18187652444639457377", "5309563 4 18267307526033294254", "57527295 17 17606403146554781370", "6004065 56 18409448073072565146", "6695519 79 17693959782862549003", "6697151 62 18194659524199503319", "6700243 42 17268097670170290710", "70251023 43 18337673010187511642" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68275, 10, -2 }, { 1773, 10, -2 }, { 729, 10, -2 }, { 123, 10, -2 }, { 3748, 10, -2 }, { 337, 10, -2 }, { -22, 10, -2 }, { -1285, 10, -2 }, { 692, 10, -2 }, { -1929, 10, -2 }, { 53, 10, -2 }, { 15, 10, -1 }, { 7, 10, -2 }, { 7, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1495279, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3687, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 28, 20, 9, 22, 11, 30, 33, 18, 15, 17, 13, 7, 26, 31, 32, 25, 24, 27, 19, 16, 21, 23, 29, 14, 4, 10, 8, 12, 6, 5, 1, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.36", "10 0.37", "11 0.37", "13 0.1", "14 0.41", "16 -0.15", "17 -0.15", "18 0.31", "19 -0.15", "2 -0.36", "20 0.08", "21 0.62", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 0.08", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.28", "31 -0.15", "32 -0.15", "33 0.28", "34 -0.15", "35 0.28", "4 -0.84", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.84", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "57 0.15", "58 0.15", "6 -0.62", "62 0.15", "7 -0.62", "8 0.37", "9 0.37" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 72, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "3 5 6 14 cation", "3 6 7 21 cation", "6 13 16 17 20 22 24 rings", "6 15 18 19 23 25 26 rings", "6 27 28 29 31 32 34 rings", "6 4 5 8 9 10 11 rings", "6 6 7 14 15 18 21 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }