PC-Compounds ::= { { id { id cid 70089301 }, 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, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 19, 19, 20, 20, 20, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 28, 28, 28 }, aid2 { 12, 14, 11, 35, 13, 36, 15, 48, 25, 57, 12, 16, 17, 17, 18, 16, 27, 21, 24, 50, 21, 27, 12, 13, 29, 30, 14, 31, 15, 32, 33, 34, 18, 37, 21, 20, 22, 38, 39, 23, 40, 41, 24, 42, 43, 25, 44, 45, 46, 47, 26, 49, 28, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, 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 } }, stereo { tetrahedral { center 11, above 2, top 12, bottom 13, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 6, bottom 11, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 11, bottom 14, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 15, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 5, top 23, bottom 26, below 49, parity any, 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 }, conformers { { x { { 52854, 10, -4 }, { 51347, 10, -4 }, { 73861, 10, -4 }, { 61605, 10, -4 }, { -101744, 10, -4 }, { 31135, 10, -4 }, { 11775, 10, -4 }, { 22908, 10, -4 }, { -1467, 10, -3 }, { -1482, 10, -4 }, { 52397, 10, -4 }, { 46051, 10, -4 }, { 66718, 10, -4 }, { 64938, 10, -4 }, { 63291, 10, -4 }, { 21355, 10, -4 }, { 24888, 10, -4 }, { 9428, 10, -4 }, { -52542, 10, -4 }, { -64054, 10, -4 }, { -2296, 10, -4 }, { -38968, 10, -4 }, { -77886, 10, -4 }, { -27223, 10, -4 }, { -89872, 10, -4 }, { -91124, 10, -4 }, { 10888, 10, -4 }, { -103578, 10, -4 }, { 47722, 10, -4 }, { 47391, 10, -4 }, { 72206, 10, -4 }, { 73058, 10, -4 }, { 54431, 10, -4 }, { 72132, 10, -4 }, { 56552, 10, -4 }, { 82839, 10, -4 }, { 30344, 10, -4 }, { -53186, 10, -4 }, { -53437, 10, -4 }, { -63217, 10, -4 }, { -63044, 10, -4 }, { -38134, 10, -4 }, { -38408, 10, -4 }, { -79059, 10, -4 }, { -78325, 10, -4 }, { -27796, 10, -4 }, { -27884, 10, -4 }, { 60608, 10, -4 }, { -89185, 10, -4 }, { -14786, 10, -4 }, { -82323, 10, -4 }, { -91649, 10, -4 }, { 11162, 10, -4 }, { -112727, 10, -4 }, { -103615, 10, -4 }, { -103855, 10, -4 }, { -101069, 10, -4 } }, y { { -8814, 10, -4 }, { 15418, 10, -4 }, { 9446, 10, -4 }, { -35328, 10, -4 }, { 2594, 10, -4 }, { -429, 10, -4 }, { -1145, 10, -3 }, { 22419, 10, -4 }, { 3332, 10, -4 }, { 23071, 10, -4 }, { 2613, 10, -4 }, { 1893, 10, -4 }, { -1424, 10, -4 }, { -1217, 10, -3 }, { -26138, 10, -4 }, { 9102, 10, -4 }, { -12607, 10, -4 }, { 2065, 10, -4 }, { 7804, 10, -4 }, { -2279, 10, -4 }, { 9555, 10, -4 }, { 7, 10, -2 }, { 4263, 10, -4 }, { 10448, 10, -4 }, { -5301, 10, -4 }, { -14295, 10, -4 }, { 28582, 10, -4 }, { -23068, 10, -4 }, { -4667, 10, -4 }, { 11123, 10, -4 }, { -4639, 10, -4 }, { -12161, 10, -4 }, { -26816, 10, -4 }, { -29026, 10, -4 }, { 15278, 10, -4 }, { 6286, 10, -4 }, { -21941, 10, -4 }, { 14022, 10, -4 }, { 14498, 10, -4 }, { -845, 10, -3 }, { -9029, 10, -4 }, { -5998, 10, -4 }, { -567, 10, -3 }, { 10842, 10, -4 }, { 10975, 10, -4 }, { 16856, 10, -4 }, { 16907, 10, -4 }, { -44154, 10, -4 }, { -11492, 10, -4 }, { -6803, 10, -4 }, { -2075, 10, -3 }, { -8125, 10, -4 }, { 3942, 10, -3 }, { -17064, 10, -4 }, { -29336, 10, -4 }, { -29657, 10, -4 }, { 7824, 10, -4 } }, z { { -9824, 10, -4 }, { 16794, 10, -4 }, { 2141, 10, -4 }, { -7461, 10, -4 }, { -3797, 10, -4 }, { -2493, 10, -4 }, { -164, 10, -3 }, { -3018, 10, -4 }, { -1424, 10, -4 }, { -2408, 10, -4 }, { 10896, 10, -4 }, { -2954, 10, -4 }, { 8007, 10, -4 }, { -2642, 10, -4 }, { 3189, 10, -4 }, { -2548, 10, -4 }, { -1941, 10, -4 }, { -2013, 10, -4 }, { -1718, 10, -4 }, { -1602, 10, -4 }, { -1951, 10, -4 }, { -134, 10, -3 }, { -2039, 10, -4 }, { -1327, 10, -4 }, { -2735, 10, -4 }, { 9606, 10, -4 }, { -2906, 10, -4 }, { 9146, 10, -4 }, { 17638, 10, -4 }, { -8723, 10, -4 }, { 16905, 10, -4 }, { -10002, 10, -4 }, { 9578, 10, -4 }, { 8957, 10, -4 }, { 25006, 10, -4 }, { 146, 10, -4 }, { -1752, 10, -4 }, { -10726, 10, -4 }, { 6921, 10, -4 }, { 7418, 10, -4 }, { -10189, 10, -4 }, { -9997, 10, -4 }, { 7581, 10, -4 }, { 6677, 10, -4 }, { -10723, 10, -4 }, { 7551, 10, -4 }, { -10165, 10, -4 }, { -3504, 10, -4 }, { -11755, 10, -4 }, { -1034, 10, -4 }, { 10504, 10, -4 }, { 18658, 10, -4 }, { -3262, 10, -4 }, { 9208, 10, -4 }, { 171, 10, -4 }, { 17884, 10, -4 }, { -11966, 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 "042D7A5500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 541897, 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 { 97043, 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 { "11135609 127 12396597251715590022", "11607047 141 13110699198451709492", "11796584 16 16660652868810371984", "12592606 108 18335422366210697619", "13685833 64 18409729556433000997", "13885169 127 18408602527551380141", "14170010 4 18413386553144256385", "14216079 64 18410572859870026103", "14251764 18 18059859472170744865", "15183329 4 15285359483470732645", "16120349 18 18131344250103845817", "1754908 1 17203324538198079923", "1818759 1 18334299769207773043", "18335252 98 18411416194780564508", "19301679 30 18200315403232736388", "19841028 212 18115303359197446571", "20721686 124 11314301733725838152", "20812841 46 17775562057063375609", "21130935 74 18269274564961129738", "21267235 1 18411140221182466357", "21315763 28 18408605864630108373", "22224240 67 11815891258804238837", "23569943 247 17904203624781272378", "23576562 1 13118862093742530243", "3178227 256 18343021107896699031", "335352 9 18408325505463569653", "3711267 37 9151177593356200599", "4340502 62 15123504788341847220", "5758199 1 10447927274511257677", "59682541 35 18272083928892072793", "59682541 52 13551469229429783088", "636775 72 10951781760049472123", "9937071 3 18410858759686899499", "9962374 69 18339918333802411663" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52198, 10, -2 }, { 3225, 10, -2 }, { 257, 10, -2 }, { 89, 10, -2 }, { 808, 10, -1 }, { 83, 10, -2 }, { 22, 10, -2 }, { 2029, 10, -2 }, { 495, 10, -2 }, { -287, 10, -2 }, { -11, 10, -2 }, { -54, 10, -2 }, { 8, 10, -2 }, { 225, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 107895, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2969, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 18, 48, 89, 91, 39, 36, 75, 28, 37, 38, 84, 59, 85, 78, 20, 93, 43, 30, 68, 19, 55, 49, 47, 10, 57, 76, 83, 7, 33, 51, 60, 67, 94, 86, 70, 65, 46, 40, 26, 31, 29, 35, 81, 79, 25, 34, 58, 92, 80, 88, 74, 32, 5, 16, 90, 87, 45, 64, 12, 22, 50, 21, 42, 27, 13, 71, 72, 6, 61, 53, 69, 44, 73, 77, 56, 11, 41, 8, 82, 9, 15, 63, 17, 52, 24, 14, 66, 23, 2, 54, 62, 4, 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 { "29", "1 -0.56", "10 -0.62", "11 0.28", "12 0.54", "13 0.28", "14 0.28", "15 0.28", "16 0.11", "17 0.04", "18 0.23", "2 -0.68", "21 0.41", "24 0.37", "25 0.28", "27 0.47", "3 -0.68", "35 0.4", "36 0.4", "37 0.15", "4 -0.68", "48 0.4", "5 -0.68", "50 0.4", "53 0.15", "57 0.4", "6 0.05", "7 -0.57", "8 -0.57", "9 -0.87" } }, { 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 { 11, 10, 0 } }, { 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 { "19", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 28 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 9 cation", "1 9 donor", "3 6 7 17 cation", "3 6 8 16 cation", "3 8 10 27 cation", "4 19 20 22 23 hydrophobe", "5 1 11 12 13 14 rings", "5 6 7 16 17 18 rings", "6 8 10 16 18 21 27 rings" } } }, count { heavy-atom 28, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }