PC-Compounds ::= { { id { id cid 57215467 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 3, 8, 9, 3, 7, 29, 5, 21, 6, 7, 10, 22, 6, 23, 24, 25, 26, 27, 28, 11, 30, 31, 12, 32, 33, 14, 34, 35, 13, 36, 37, 13, 38, 39, 40, 41, 15, 42, 43, 16, 17, 18, 44, 19, 45, 20, 46, 20, 47, 48 }, order { 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, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 3, above 1, top 2, bottom 5, below 21, parity any, type tetrahedral }, tetrahedral { center 4, above 6, top 7, bottom 10, below 22, 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 }, conformers { { x { { 38478, 10, -4 }, { 18743, 10, -4 }, { 24493, 10, -4 }, { -3882, 10, -4 }, { 16642, 10, -4 }, { 185, 10, -3 }, { 4747, 10, -4 }, { 45902, 10, -4 }, { 44644, 10, -4 }, { -1837, 10, -3 }, { 60436, 10, -4 }, { 59138, 10, -4 }, { 6735, 10, -3 }, { -27856, 10, -4 }, { -42154, 10, -4 }, { -47375, 10, -4 }, { -50164, 10, -4 }, { -60608, 10, -4 }, { -63396, 10, -4 }, { -68618, 10, -4 }, { 23984, 10, -4 }, { -3564, 10, -4 }, { 2008, 10, -3 }, { 17644, 10, -4 }, { 741, 10, -4 }, { -3563, 10, -4 }, { 1019, 10, -4 }, { 41, 10, -2 }, { 19291, 10, -4 }, { 45654, 10, -4 }, { 41677, 10, -4 }, { 39699, 10, -4 }, { 44271, 10, -4 }, { -21256, 10, -4 }, { -1945, 10, -3 }, { 65874, 10, -4 }, { 60758, 10, -4 }, { 59372, 10, -4 }, { 63657, 10, -4 }, { 68569, 10, -4 }, { 77381, 10, -4 }, { -27049, 10, -4 }, { -2516, 10, -3 }, { -41226, 10, -4 }, { -46204, 10, -4 }, { -64673, 10, -4 }, { -69633, 10, -4 }, { -7892, 10, -3 } }, y { { -15, 10, -4 }, { -13329, 10, -4 }, { -95, 10, -4 }, { -3662, 10, -4 }, { 10769, 10, -4 }, { 1043, 10, -3 }, { -14023, 10, -4 }, { -10916, 10, -4 }, { 13024, 10, -4 }, { -4303, 10, -4 }, { -11279, 10, -4 }, { 13445, 10, -4 }, { 2118, 10, -4 }, { 1798, 10, -4 }, { 1388, 10, -4 }, { 12039, 10, -4 }, { -9645, 10, -4 }, { 11658, 10, -4 }, { -10027, 10, -4 }, { 625, 10, -4 }, { 1926, 10, -4 }, { -6112, 10, -4 }, { 20857, 10, -4 }, { 9512, 10, -4 }, { 13565, 10, -4 }, { 17728, 10, -4 }, { -24119, 10, -4 }, { -12635, 10, -4 }, { -15324, 10, -4 }, { -9859, 10, -4 }, { -20733, 10, -4 }, { 21169, 10, -4 }, { 15345, 10, -4 }, { -1478, 10, -3 }, { 666, 10, -4 }, { -19176, 10, -4 }, { -13793, 10, -4 }, { 12674, 10, -4 }, { 23079, 10, -4 }, { 3829, 10, -4 }, { 1971, 10, -4 }, { -3541, 10, -4 }, { 12201, 10, -4 }, { 20681, 10, -4 }, { -18012, 10, -4 }, { 19949, 10, -4 }, { -1862, 10, -3 }, { 326, 10, -4 } }, z { { 1598, 10, -4 }, { -201, 10, -4 }, { -2686, 10, -4 }, { 29, 10, -2 }, { 4779, 10, -4 }, { 984, 10, -4 }, { -4442, 10, -4 }, { -4884, 10, -4 }, { -1223, 10, -4 }, { -1884, 10, -4 }, { -137, 10, -4 }, { 3646, 10, -4 }, { -2408, 10, -4 }, { 8407, 10, -4 }, { 3654, 10, -4 }, { -3683, 10, -4 }, { 6597, 10, -4 }, { -808, 10, -3 }, { 2201, 10, -4 }, { -5137, 10, -4 }, { -13483, 10, -4 }, { 13613, 10, -4 }, { 2312, 10, -4 }, { 15643, 10, -4 }, { -9477, 10, -4 }, { 71, 10, -2 }, { -2362, 10, -4 }, { -15307, 10, -4 }, { 9789, 10, -4 }, { -15814, 10, -4 }, { -246, 10, -3 }, { 4127, 10, -4 }, { -11947, 10, -4 }, { -3472, 10, -4 }, { -11611, 10, -4 }, { -5445, 10, -4 }, { 10542, 10, -4 }, { 14593, 10, -4 }, { 1025, 10, -4 }, { -13174, 10, -4 }, { 1991, 10, -4 }, { 17964, 10, -4 }, { 10572, 10, -4 }, { -6055, 10, -4 }, { 1229, 10, -3 }, { -13798, 10, -4 }, { 4487, 10, -4 }, { -8562, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036909EB00000001" }, { 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 { 286005, 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 { 30481, 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 18334570291828046576", "10087517 78 17167858630818275637", "10638233 991 16343703269920258424", "11315181 36 18343586248826844745", "11719270 70 18342735191850620182", "12091667 2 17894633660777994131", "12166972 35 18271809055354442841", "12236239 1 17632298960597356515", "12516196 113 18272651255185287273", "13288520 33 12319734774652093697", "13533116 47 14332859149556932758", "14123256 10 17703790323031573265", "14170010 4 18343300396592995032", "14251752 14 18409444773830104575", "14251757 52 17167872997684093948", "14251764 18 17846501439591764360", "14251764 46 17489870440443452050", "14933364 13 18408041814294439309", "15183329 4 18187363199217835665", "15849732 13 18411701002061125132", "18681886 176 18343013432716177763", "19489759 90 17675926495724831121", "200 152 17918274238875337921", "20157964 124 18343867719286963838", "20281389 69 18335419079901579960", "21150785 3 17131829893337736541", "21236236 1 18272373014762361113", "21267235 1 18272097092734544146", "21315763 129 18259987084905056037", "21315763 28 18409446981474956212", "21521721 280 17775286101272263586", "21709351 56 18334571378454408773", "220451 1 14405189456221180029", "22224240 67 14779546820529497864", "23035841 295 12535348995604511517", "23081809 10 16917074321508825843", "23402539 116 17749107798951411719", "23536379 177 18259984864031923745", "23559900 14 18339075003936414305", "300161 21 18201996655744142398", "3004659 81 18334014978341905274", "3014965 18 18336262345586284834", "335352 9 18343024394311571686", "34797466 226 15123512540720964296", "3545911 37 18343865532805816235", "4073 2 17894918485423468954", "4325135 7 18343580764063891631", "4340502 62 17240479209063789946", "4463277 17 18409729564690476732", "542803 24 15140962855162662515", "59755656 215 18334576815303152622", "59755656 520 17967526900554112235", "8209 1 18410575088958046220" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 40163, 10, -2 }, { 2015, 10, -2 }, { 146, 10, -2 }, { 79, 10, -2 }, { 356, 10, -2 }, { 2, 10, -2 }, { -1, 10, -2 }, { 113, 10, -2 }, { 172, 10, -2 }, { -57, 10, -2 }, { 6, 10, -2 }, { 45, 10, -2 }, { 3, 10, -2 }, { 9, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 827075, 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 { 2271, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 64, 53, 54, 84, 50, 46, 59, 69, 62, 71, 58, 77, 81, 12, 91, 78, 75, 52, 94, 11, 82, 93, 16, 73, 15, 26, 90, 63, 47, 89, 36, 49, 30, 9, 21, 17, 72, 79, 2, 39, 83, 13, 57, 68, 18, 27, 55, 42, 87, 40, 19, 92, 32, 34, 14, 74, 43, 35, 85, 22, 24, 86, 33, 20, 88, 48, 8, 66, 3, 67, 7, 41, 70, 5, 10, 56, 38, 51, 45, 60, 80, 44, 29, 28, 37, 25, 76, 4, 65, 23, 6, 61, 31 } } } } }, 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 { "19", "1 -0.81", "14 0.14", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.9", "20 -0.15", "29 0.36", "3 0.54", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "7 0.27", "8 0.27", "9 0.27" } }, { 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 { 64, 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 cation", "1 2 cation", "1 2 donor", "6 1 8 9 11 12 13 rings", "6 15 16 17 18 19 20 rings", "6 2 3 4 5 6 7 rings" } } }, count { heavy-atom 20, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }