PC-Compounds ::= { { id { id cid 49783008 }, 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 }, element { o, o, o, o, n, 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, h }, charge { { aid 3, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22 }, aid2 { 14, 16, 8, 8, 12, 13, 14, 9, 16, 33, 16, 18, 39, 23, 10, 11, 24, 12, 25, 26, 13, 27, 28, 29, 30, 31, 32, 15, 17, 34, 35, 36, 37, 38, 19, 20, 21, 40, 22, 41, 23, 42, 23, 43 }, order { double, double, 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, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 66502, 10, -4 }, { -591, 10, -3 }, { -74208, 10, -4 }, { -73121, 10, -4 }, { 44885, 10, -4 }, { 9664, 10, -4 }, { -12255, 10, -4 }, { -67673, 10, -4 }, { 21128, 10, -4 }, { 31438, 10, -4 }, { 27485, 10, -4 }, { 3914, 10, -3 }, { 35188, 10, -4 }, { 58545, 10, -4 }, { 63623, 10, -4 }, { -3253, 10, -4 }, { 78444, 10, -4 }, { -26193, 10, -4 }, { -33664, 10, -4 }, { -32467, 10, -4 }, { -47408, 10, -4 }, { -46211, 10, -4 }, { -53681, 10, -4 }, { 17517, 10, -4 }, { 26589, 10, -4 }, { 38612, 10, -4 }, { 3447, 10, -3 }, { 19881, 10, -4 }, { 46958, 10, -4 }, { 32543, 10, -4 }, { 28359, 10, -4 }, { 39962, 10, -4 }, { 11129, 10, -4 }, { 5839, 10, -3 }, { 6174, 10, -3 }, { 84073, 10, -4 }, { 82152, 10, -4 }, { 80721, 10, -4 }, { -8406, 10, -4 }, { -28893, 10, -4 }, { -27365, 10, -4 }, { -52908, 10, -4 }, { -50773, 10, -4 } }, y { { -5598, 10, -4 }, { 18438, 10, -4 }, { -13528, 10, -4 }, { 5548, 10, -4 }, { -3184, 10, -4 }, { 5105, 10, -4 }, { -1628, 10, -4 }, { -3759, 10, -4 }, { 13482, 10, -4 }, { 12616, 10, -4 }, { 9978, 10, -4 }, { -588, 10, -4 }, { -3224, 10, -4 }, { -5691, 10, -4 }, { -864, 10, -3 }, { 828, 10, -3 }, { -11461, 10, -4 }, { -2161, 10, -4 }, { -12924, 10, -4 }, { 807, 10, -3 }, { -13453, 10, -4 }, { 7542, 10, -4 }, { -322, 10, -3 }, { 23829, 10, -4 }, { 13955, 10, -4 }, { 2084, 10, -3 }, { 17989, 10, -4 }, { 9506, 10, -4 }, { -331, 10, -4 }, { -8999, 10, -4 }, { -11627, 10, -4 }, { -4918, 10, -4 }, { -3832, 10, -4 }, { -17384, 10, -4 }, { 3, 10, -4 }, { -2873, 10, -4 }, { -13655, 10, -4 }, { -20097, 10, -4 }, { -9436, 10, -4 }, { -20961, 10, -4 }, { 1671, 10, -3 }, { -21988, 10, -4 }, { 15685, 10, -4 } }, z { { -9553, 10, -4 }, { 4614, 10, -4 }, { -84, 10, -3 }, { 9968, 10, -4 }, { -1385, 10, -4 }, { -6063, 10, -4 }, { -5786, 10, -4 }, { 3553, 10, -4 }, { -34, 10, -2 }, { -14723, 10, -4 }, { 10105, 10, -4 }, { -14594, 10, -4 }, { 9631, 10, -4 }, { -125, 10, -4 }, { 13765, 10, -4 }, { -1768, 10, -4 }, { 13341, 10, -4 }, { -344, 10, -3 }, { -823, 10, -3 }, { 3667, 10, -4 }, { -5914, 10, -4 }, { 5984, 10, -4 }, { 1193, 10, -4 }, { -2881, 10, -4 }, { -24464, 10, -4 }, { -13533, 10, -4 }, { 12856, 10, -4 }, { 17988, 10, -4 }, { -22253, 10, -4 }, { -17009, 10, -4 }, { 7911, 10, -4 }, { 19296, 10, -4 }, { -10651, 10, -4 }, { 17767, 10, -4 }, { 20217, 10, -4 }, { 9524, 10, -4 }, { 23407, 10, -4 }, { 6998, 10, -4 }, { -11042, 10, -4 }, { -13781, 10, -4 }, { 7684, 10, -4 }, { -9794, 10, -4 }, { 11558, 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 "02F7A0E000000001" }, { 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 { 528399, 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 { 5088, 10, -2 } }, { 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 16702293564962096482", "10162869 55 14620499130835592841", "10299344 5 18113339708364459746", "106641 1 18341324553645743592", "10670039 82 12252173048615205926", "10753850 27 17967246486581347400", "11724838 91 13758065316314829589", "12236239 1 18260552220627409764", "12616971 3 17988921219033839813", "12730499 353 14418134024048407752", "13073987 5 16845302574655562083", "13668630 136 16877944940486043243", "13685833 64 18040714766679825888", "14123256 10 11818995188460473679", "14251752 14 18113613456684605125", "14251764 18 18202002157054020677", "14341114 176 16343702128271041208", "15183329 4 13984655920063167780", "15348495 7 17059766836048803547", "21095086 128 17095528422642648819", "21130935 74 16200165261620749935", "21150785 3 11602823497263088947", "21267235 1 18411142437005561925", "21344244 181 17386007226869289378", "21792934 111 17988920068383836553", "221357 26 15430033258187459324", "22224240 67 15841827854875200430", "22956985 138 17907299854680218102", "23035841 295 18334012795939616123", "23522609 53 18043561380567761372", "23559900 14 18129939113024646561", "246663 6 17240766168127999482", "2767999 5 10735876175390632018", "3004659 81 18340217361820247292", "3383291 50 18201157750080088463", "351380 3 18187359926621430954", "406291 66 17387678424730692274", "4325135 7 10881400941604908691", "4340502 62 15554449600182397588", "46194498 28 15502376729828939110", "465052 167 18040721380840057366", "5104073 3 17916310618271316179", "5207 217 8070025567094078037", "5283156 175 17894347757299682472", "559249 180 18410008824002048469", "59682541 35 14908173183772632579", "59682541 52 11386636379266409704", "6438161 24 16443055102716152888" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42993, 10, -2 }, { 2204, 10, -2 }, { 14, 10, -1 }, { 124, 10, -2 }, { 306, 10, -2 }, { 13, 10, -2 }, { 6, 10, -2 }, { -1044, 10, -2 }, { -445, 10, -2 }, { -3, 10, -1 }, { -1, 10, -2 }, { -119, 10, -2 }, { 1, 10, -2 }, { -18, 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 { 890556, 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 { 243, 10, 0 } } } } }, 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, 25, 6, 23, 7, 21, 37, 30, 19, 36, 29, 27, 17, 38, 22, 3, 31, 20, 32, 41, 10, 39, 8, 5, 40, 14, 18, 28, 16, 15, 11, 13, 42, 24, 12, 34, 26, 4, 9, 33, 2, 35 } } } } }, 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 { "26", "1 -0.57", "12 0.3", "13 0.3", "14 0.57", "15 0.06", "16 0.69", "18 0.12", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.13", "3 -0.52", "33 0.37", "39 0.37", "4 -0.52", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.66", "6 -0.73", "7 -0.55", "8 0.91", "9 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 { 82, 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 { "10", "1 1 acceptor", "1 17 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 6 donor", "1 7 donor", "6 18 19 20 21 22 23 rings", "6 5 9 10 11 12 13 rings" } } }, count { heavy-atom 23, 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 } } }