PC-Compounds ::= { { id { id cid 70437171 }, 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 }, element { o, 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, 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, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 25, 26, 26, 26 }, aid2 { 25, 24, 25, 60, 4, 5, 6, 27, 8, 9, 28, 10, 29, 30, 11, 31, 32, 10, 11, 15, 33, 13, 34, 35, 14, 36, 37, 38, 39, 40, 41, 13, 14, 16, 42, 43, 44, 45, 46, 17, 47, 48, 19, 20, 18, 49, 50, 23, 51, 52, 21, 53, 22, 54, 24, 55, 24, 56, 57, 58, 59, 26, 61, 62, 63 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, 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, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { -82298, 10, -4 }, { -7108, 10, -3 }, { 27697, 10, -4 }, { 13137, 10, -4 }, { 34443, 10, -4 }, { 35368, 10, -4 }, { 56837, 10, -4 }, { 652, 10, -3 }, { 5368, 10, -4 }, { 4917, 10, -3 }, { 50094, 10, -4 }, { -1598, 10, -3 }, { -8201, 10, -4 }, { -9357, 10, -4 }, { 71403, 10, -4 }, { -30644, 10, -4 }, { 80264, 10, -4 }, { 94878, 10, -4 }, { -34321, 10, -4 }, { -40446, 10, -4 }, { -47798, 10, -4 }, { -53923, 10, -4 }, { 103845, 10, -4 }, { -576, 10, -2 }, { -82236, 10, -4 }, { -95138, 10, -4 }, { 27968, 10, -4 }, { 12856, 10, -4 }, { 29711, 10, -4 }, { 33616, 10, -4 }, { 34595, 10, -4 }, { 31339, 10, -4 }, { 56529, 10, -4 }, { 11309, 10, -4 }, { 7351, 10, -4 }, { 611, 10, -3 }, { 9374, 10, -4 }, { 49919, 10, -4 }, { 53683, 10, -4 }, { 55147, 10, -4 }, { 50853, 10, -4 }, { -1536, 10, -3 }, { -12661, 10, -4 }, { -881, 10, -3 }, { -10045, 10, -4 }, { -14632, 10, -4 }, { 75098, 10, -4 }, { 72282, 10, -4 }, { 76972, 10, -4 }, { 79448, 10, -4 }, { 95829, 10, -4 }, { 98321, 10, -4 }, { -26859, 10, -4 }, { -37733, 10, -4 }, { -50519, 10, -4 }, { -6093, 10, -3 }, { 103378, 10, -4 }, { 114245, 10, -4 }, { 100878, 10, -4 }, { -72938, 10, -4 }, { -95946, 10, -4 }, { -95385, 10, -4 }, { -103629, 10, -4 } }, y { { -2359, 10, -4 }, { 4839, 10, -4 }, { -4302, 10, -4 }, { -1985, 10, -4 }, { -14175, 10, -4 }, { 8974, 10, -4 }, { -2994, 10, -4 }, { 8216, 10, -4 }, { -15216, 10, -4 }, { -16272, 10, -4 }, { 6875, 10, -4 }, { -2889, 10, -4 }, { 10377, 10, -4 }, { -13111, 10, -4 }, { -5302, 10, -4 }, { -826, 10, -4 }, { 628, 10, -3 }, { 3782, 10, -4 }, { 4333, 10, -4 }, { -4094, 10, -4 }, { 6221, 10, -4 }, { -2207, 10, -4 }, { 15113, 10, -4 }, { 2951, 10, -4 }, { 2165, 10, -4 }, { 5607, 10, -4 }, { -8678, 10, -4 }, { 2131, 10, -4 }, { -2403, 10, -3 }, { -10579, 10, -4 }, { 14139, 10, -4 }, { 15683, 10, -4 }, { 1271, 10, -4 }, { 18027, 10, -4 }, { 4913, 10, -4 }, { -20088, 10, -4 }, { -22195, 10, -4 }, { -21328, 10, -4 }, { -22966, 10, -4 }, { 1659, 10, -3 }, { 3178, 10, -4 }, { -7005, 10, -4 }, { 17321, 10, -4 }, { 15274, 10, -4 }, { -9821, 10, -4 }, { -22714, 10, -4 }, { -14472, 10, -4 }, { -6831, 10, -4 }, { 1565, 10, -3 }, { 7574, 10, -4 }, { 2729, 10, -4 }, { -561, 10, -3 }, { 6948, 10, -4 }, { -8122, 10, -4 }, { 10248, 10, -4 }, { -4969, 10, -4 }, { 16206, 10, -4 }, { 13124, 10, -4 }, { 2462, 10, -3 }, { 8635, 10, -4 }, { -92, 10, -4 }, { 16309, 10, -4 }, { 3116, 10, -4 } }, z { { 11955, 10, -4 }, { -7491, 10, -4 }, { 318, 10, -3 }, { -811, 10, -4 }, { -6429, 10, -4 }, { 3619, 10, -4 }, { -2516, 10, -4 }, { 8547, 10, -4 }, { -856, 10, -4 }, { -2952, 10, -4 }, { 7098, 10, -4 }, { 5016, 10, -4 }, { 5051, 10, -4 }, { -4374, 10, -4 }, { 1464, 10, -4 }, { 1686, 10, -4 }, { -3026, 10, -4 }, { 691, 10, -4 }, { -10741, 10, -4 }, { 11058, 10, -4 }, { -13798, 10, -4 }, { 8001, 10, -4 }, { -4039, 10, -4 }, { -4428, 10, -4 }, { 553, 10, -4 }, { -6458, 10, -4 }, { 13263, 10, -4 }, { -11002, 10, -4 }, { -6023, 10, -4 }, { -16763, 10, -4 }, { -6031, 10, -4 }, { 11264, 10, -4 }, { -12638, 10, -4 }, { 7826, 10, -4 }, { 18977, 10, -4 }, { 8948, 10, -4 }, { -8267, 10, -4 }, { 6762, 10, -4 }, { -10375, 10, -4 }, { 6838, 10, -4 }, { 17406, 10, -4 }, { 15195, 10, -4 }, { 12282, 10, -4 }, { -4751, 10, -4 }, { -1482, 10, -3 }, { -3781, 10, -4 }, { -3305, 10, -4 }, { 12291, 10, -4 }, { 1597, 10, -4 }, { -13889, 10, -4 }, { 11561, 10, -4 }, { -3794, 10, -4 }, { -1819, 10, -3 }, { 2078, 10, -3 }, { -23522, 10, -4 }, { 15756, 10, -4 }, { -14921, 10, -4 }, { -1269, 10, -4 }, { 503, 10, -4 }, { -16752, 10, -4 }, { -15758, 10, -4 }, { -8692, 10, -4 }, { -32, 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 "0432C93300000001" }, { 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 { 55058, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 30447, 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 18040433300340782498", "10299344 5 16702301243477404695", "106641 1 16877943849648641862", "10883706 142 16443062803471051802", "11211813 74 18059009606108490768", "11315181 36 18411140234278105121", "12089408 11 16774080648109650859", "12236239 1 17060617794562851563", "12498461 61 9223219755618949277", "12522641 33 16845858983732703030", "12664476 115 18113894970295266804", "12838862 33 18271793632848770072", "13533116 47 17846215502350358958", "14123256 10 18131632279453240444", "14251764 18 17275105011817642915", "14251764 46 18410573985167288408", "14344974 52 18040434438607193301", "14428016 248 18131637789727885784", "15183329 4 17489586757679731350", "15247644 1 12247682677877952428", "15419008 47 18113894953379434221", "15510794 2 17967818236775520394", "155225 1 18408040710403630212", "15840311 113 15357704102748832206", "15849732 13 18187365432511106950", "18335252 98 18040156201624588154", "21150785 3 18411980256328688230", "21360443 120 17060340708067279198", "21362267 2 18262506109474778668", "21362267 313 17096355160459833248", "22224240 67 13912324585672712984", "232437 2 11167940268672796733", "23559900 14 18131062788633866968", "246663 6 10807937072569393590", "249057 3 18410856589709835412", "335352 9 18060135457324475108", "33684 2 18410854356326841482", "34797466 226 17676213454710348823", "4325135 7 17060338517623056820", "57828716 8 12324246092468298641", "59521099 67 12823289127343369770", "59521270 166 14836411307128989169", "59682541 35 17894916247349537081", "636775 8 16343695582962591631", "67123 10 18261110781134459654", "8209 1 18410855455833194506" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52422, 10, -2 }, { 3203, 10, -2 }, { 127, 10, -2 }, { 1, 10, 0 }, { 1283, 10, -2 }, { 25, 10, -2 }, { 2, 10, -2 }, { -1002, 10, -2 }, { 354, 10, -2 }, { 18, 10, -1 }, { 11, 10, -2 }, { -122, 10, -2 }, { -7, 10, -2 }, { 57, 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 { 1074321, 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 { 2997, 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, 28, 43, 40, 8, 33, 9, 13, 7, 35, 11, 41, 16, 37, 38, 26, 30, 42, 20, 36, 5, 14, 31, 17, 34, 6, 12, 10, 27, 19, 2, 22, 25, 24, 39, 3, 21, 18, 15, 29, 32, 4, 23 } } } } }, 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 { "16", "1 -0.57", "12 0.14", "16 -0.14", "19 -0.15", "2 -0.55", "20 -0.15", "21 -0.15", "22 -0.15", "24 0.12", "25 0.57", "26 0.06", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "60 0.37" } }, { 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 { 94, 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 { "6", "1 1 acceptor", "1 2 donor", "1 23 hydrophobe", "6 16 19 20 21 22 24 rings", "6 3 5 6 7 10 11 rings", "6 4 8 9 12 13 14 rings" } } }, count { heavy-atom 26, 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 } } }