PC-Compounds ::= { { id { id cid 49783424 }, 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 }, element { cl, cl, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22 }, aid2 { 20, 21, 13, 15, 11, 12, 13, 8, 15, 32, 15, 17, 38, 9, 10, 23, 11, 24, 25, 12, 26, 27, 28, 29, 30, 31, 14, 16, 33, 34, 35, 36, 37, 18, 19, 21, 39, 20, 40, 22, 22, 41 }, 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, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { -58594, 10, -4 }, { -61284, 10, -4 }, { 61616, 10, -4 }, { -10758, 10, -4 }, { 40147, 10, -4 }, { 4743, 10, -4 }, { -17086, 10, -4 }, { 16163, 10, -4 }, { 2284, 10, -3 }, { 26243, 10, -4 }, { 30684, 10, -4 }, { 34098, 10, -4 }, { 53859, 10, -4 }, { 59259, 10, -4 }, { -8117, 10, -4 }, { 74099, 10, -4 }, { -30965, 10, -4 }, { -3841, 10, -3 }, { -37206, 10, -4 }, { -50894, 10, -4 }, { -52098, 10, -4 }, { -5834, 10, -3 }, { 12444, 10, -4 }, { 29788, 10, -4 }, { 15408, 10, -4 }, { 21176, 10, -4 }, { 33345, 10, -4 }, { 23917, 10, -4 }, { 35677, 10, -4 }, { 41751, 10, -4 }, { 27549, 10, -4 }, { 6214, 10, -4 }, { 54212, 10, -4 }, { 57412, 10, -4 }, { 79549, 10, -4 }, { 78042, 10, -4 }, { 76343, 10, -4 }, { -13256, 10, -4 }, { -33531, 10, -4 }, { -31986, 10, -4 }, { -69016, 10, -4 } }, y { { 24194, 10, -4 }, { -29407, 10, -4 }, { -8828, 10, -4 }, { 18689, 10, -4 }, { -3421, 10, -4 }, { 225, 10, -3 }, { -387, 10, -3 }, { 11023, 10, -4 }, { 13179, 10, -4 }, { 5759, 10, -4 }, { 89, 10, -3 }, { -6292, 10, -4 }, { -5191, 10, -4 }, { -2375, 10, -4 }, { 684, 10, -3 }, { -5099, 10, -4 }, { -3461, 10, -4 }, { -15257, 10, -4 }, { 8738, 10, -4 }, { 9142, 10, -4 }, { -14853, 10, -4 }, { -2653, 10, -4 }, { 20719, 10, -4 }, { 2164, 10, -3 }, { 15857, 10, -4 }, { 3113, 10, -4 }, { 13797, 10, -4 }, { -752, 10, -3 }, { 3182, 10, -4 }, { -9077, 10, -4 }, { -14986, 10, -4 }, { -7769, 10, -4 }, { -8825, 10, -4 }, { 8114, 10, -4 }, { 1283, 10, -4 }, { -3111, 10, -4 }, { -15538, 10, -4 }, { -13113, 10, -4 }, { -24766, 10, -4 }, { 18204, 10, -4 }, { -2338, 10, -4 } }, z { { 7419, 10, -4 }, { 1705, 10, -4 }, { -751, 10, -3 }, { -2323, 10, -4 }, { -459, 10, -4 }, { -7202, 10, -4 }, { -3757, 10, -4 }, { -8353, 10, -4 }, { 5279, 10, -4 }, { -18646, 10, -4 }, { 9897, 10, -4 }, { -13473, 10, -4 }, { 1368, 10, -4 }, { 15163, 10, -4 }, { -4213, 10, -4 }, { 15541, 10, -4 }, { -1062, 10, -4 }, { -1012, 10, -4 }, { 1545, 10, -4 }, { 4202, 10, -4 }, { 1644, 10, -4 }, { 425, 10, -3 }, { -11894, 10, -4 }, { 4461, 10, -4 }, { 1288, 10, -3 }, { -28001, 10, -4 }, { -20985, 10, -4 }, { 11813, 10, -4 }, { 19325, 10, -4 }, { -2079, 10, -3 }, { -12197, 10, -4 }, { -7903, 10, -4 }, { 22428, 10, -4 }, { 17701, 10, -4 }, { 8498, 10, -4 }, { 2556, 10, -3 }, { 13091, 10, -4 }, { -5575, 10, -4 }, { -3046, 10, -4 }, { 1647, 10, -4 }, { 6321, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7A28000000001" }, { 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 { 423603, 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 { 35573, 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 17632005417226742128", "10299344 5 18040156210456992346", "10319926 262 18272082816537682737", "10912923 1 18114191868958044501", "11315181 36 18335138713569549249", "11315621 246 10737584842446707041", "11545043 162 18273214214287344849", "12236239 1 17967536774192847564", "12596602 18 18343300379375754800", "12616971 3 17676498241323102933", "12670543 26 11746929872277114820", "13073987 5 18336832012794671573", "13403585 85 17918273130220264585", "13668630 136 16225766341674497131", "13862211 1 17822005419825715098", "14251751 18 18412826897366947347", "14251752 14 17168136806669011997", "14251764 18 18260266382533346110", "14341114 176 17275386504343338322", "14528608 73 10303808774329534774", "15021287 119 17022911120745369045", "15183329 4 12107776390120869620", "15188451 53 18340201994664645095", "15301273 46 17847063256090505380", "15326921 28 17903912263122577257", "15348495 7 17988357169283661771", "15461852 350 17418085538585981013", "17093844 174 18411696574319276689", "17844677 252 18341902930520681945", "17857418 61 18113617902276410447", "19489759 90 18272934917170315225", "19784866 140 15213297513077414756", "20028762 73 18334010618776975114", "20526848 3 12391515317060608458", "21130935 74 18413106139546954426", "21315763 178 17967811617792631986", "21637258 2 17603859010145079414", "22061861 79 14562530682441717626", "221357 26 14056996126969957342", "22224240 67 16988552520870346934", "23035841 295 17749107777276141322", "23081809 10 17894639170408827236", "23522609 53 17823727224728007548", "23559900 14 18130799918949385557", "2767999 5 12679460880808383730", "2838139 119 11815892388100978618", "3004659 81 18188220861627284996", "312425 54 18341332197558915458", "3383291 50 18335703909739223883", "3472631 163 11815602126185215034", "351380 3 17676483947566316706", "397830 11 18059283383474346832", "4214541 1 18412269432904654957", "5104073 3 18269567181568543617", "559249 180 18260828203168922339", "573450 72 18335704957889454653", "59682541 52 12757415143253644152" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42981, 10, -2 }, { 1981, 10, -2 }, { 204, 10, -2 }, { 128, 10, -2 }, { 884, 10, -2 }, { 34, 10, -2 }, { 11, 10, -2 }, { 661, 10, -2 }, { -737, 10, -2 }, { -507, 10, -2 }, { -23, 10, -2 }, { 232, 10, -2 }, { -7, 10, -2 }, { -68, 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 { 869208, 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 { 2511, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 32, 43, 26, 51, 7, 45, 22, 53, 25, 21, 54, 3, 39, 17, 36, 30, 42, 15, 38, 49, 31, 52, 4, 35, 37, 14, 56, 11, 24, 9, 28, 44, 59, 50, 18, 58, 13, 2, 55, 8, 16, 27, 12, 23, 48, 60, 33, 34, 19, 47, 6, 46, 10, 20, 29, 5, 40, 57, 41 } } } } }, 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 { "24", "1 -0.18", "11 0.3", "12 0.3", "13 0.57", "14 0.06", "15 0.69", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.18", "20 0.18", "21 0.18", "22 -0.15", "3 -0.57", "32 0.37", "38 0.37", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "5 -0.66", "6 -0.73", "7 -0.55", "8 0.3" } }, { 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 { 72, 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 { "7", "1 16 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 donor", "6 17 18 19 20 21 22 rings", "6 5 8 9 10 11 12 rings" } } }, count { heavy-atom 22, 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 } } }