PC-Compounds ::= { { id { id cid 46907698 }, 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 { s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24 }, aid2 { 14, 15, 13, 19, 23, 21, 24, 11, 12, 14, 14, 16, 13, 34, 35, 9, 10, 13, 25, 11, 26, 27, 12, 28, 29, 30, 31, 32, 33, 16, 17, 36, 18, 20, 19, 37, 21, 22, 38, 22, 39, 24, 40, 41, 42, 43 }, order { single, single, double, 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, double, single, single, double, single, single, single, double, double, 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 }, conformers { { x { { -2627, 10, -4 }, { -55188, 10, -4 }, { 43549, 10, -4 }, { 62837, 10, -4 }, { -28502, 10, -4 }, { -12749, 10, -4 }, { -67758, 10, -4 }, { -5192, 10, -3 }, { -47818, 10, -4 }, { -39841, 10, -4 }, { -39904, 10, -4 }, { -32177, 10, -4 }, { -58335, 10, -4 }, { -15693, 10, -4 }, { 7975, 10, -4 }, { 825, 10, -4 }, { 22048, 10, -4 }, { 26335, 10, -4 }, { 39968, 10, -4 }, { 31369, 10, -4 }, { 49312, 10, -4 }, { 45011, 10, -4 }, { 57127, 10, -4 }, { 66156, 10, -4 }, { -59186, 10, -4 }, { -56713, 10, -4 }, { -41622, 10, -4 }, { -33135, 10, -4 }, { -43134, 10, -4 }, { -36771, 10, -4 }, { -46318, 10, -4 }, { -23843, 10, -4 }, { -38692, 10, -4 }, { -72741, 10, -4 }, { -70078, 10, -4 }, { 5009, 10, -4 }, { 19191, 10, -4 }, { 28185, 10, -4 }, { 52205, 10, -4 }, { 59991, 10, -4 }, { 57685, 10, -4 }, { 76608, 10, -4 }, { 65281, 10, -4 } }, y { { -4778, 10, -4 }, { 17498, 10, -4 }, { 21858, 10, -4 }, { 446, 10, -4 }, { -1142, 10, -3 }, { -18891, 10, -4 }, { 22508, 10, -4 }, { 4418, 10, -4 }, { -7167, 10, -4 }, { 10122, 10, -4 }, { -17823, 10, -4 }, { -979, 10, -4 }, { 15293, 10, -4 }, { -12403, 10, -4 }, { -10564, 10, -4 }, { -17823, 10, -4 }, { -7541, 10, -4 }, { 5733, 10, -4 }, { 863, 10, -3 }, { -17896, 10, -4 }, { -1745, 10, -4 }, { -15012, 10, -4 }, { 23712, 10, -4 }, { 13824, 10, -4 }, { 59, 10, -3 }, { -11718, 10, -4 }, { -3487, 10, -4 }, { 15281, 10, -4 }, { 17628, 10, -4 }, { -25824, 10, -4 }, { -22509, 10, -4 }, { 3334, 10, -4 }, { -5456, 10, -4 }, { 30168, 10, -4 }, { 20554, 10, -4 }, { -22613, 10, -4 }, { 13914, 10, -4 }, { -28293, 10, -4 }, { -23138, 10, -4 }, { 3397, 10, -3 }, { 22578, 10, -4 }, { 1557, 10, -3 }, { 14673, 10, -4 } }, z { { 10527, 10, -4 }, { -17089, 10, -4 }, { -586, 10, -4 }, { 213, 10, -4 }, { 7762, 10, -4 }, { -8621, 10, -4 }, { 1521, 10, -4 }, { 2633, 10, -4 }, { -6543, 10, -4 }, { 10173, 10, -4 }, { 1104, 10, -4 }, { 17367, 10, -4 }, { -5419, 10, -4 }, { 2426, 10, -4 }, { -1648, 10, -4 }, { -10942, 10, -4 }, { -992, 10, -4 }, { -1184, 10, -4 }, { -571, 10, -4 }, { -218, 10, -4 }, { -72, 10, -4 }, { 256, 10, -4 }, { 3509, 10, -4 }, { -3606, 10, -4 }, { 9927, 10, -4 }, { -11065, 10, -4 }, { -14828, 10, -4 }, { 3173, 10, -4 }, { 17459, 10, -4 }, { -57, 10, -2 }, { 867, 10, -3 }, { 22969, 10, -4 }, { 24989, 10, -4 }, { -2887, 10, -4 }, { 11207, 10, -4 }, { -197, 10, -2 }, { -1809, 10, -4 }, { -11, 10, -4 }, { 771, 10, -4 }, { 989, 10, -4 }, { 14407, 10, -4 }, { -871, 10, -4 }, { -14509, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "02CBC13200000006" }, { 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 { 691305, 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 { 45714, 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 18114187440988946745", "10554248 39 18131350778902029022", "10595046 47 18343020012490575979", "10763959 59 18334298678006641684", "11089746 13 18409444782583816294", "117890 112 18333452036387841062", "12107183 9 17981332192379538306", "12236239 1 18272653484911630098", "12596602 18 18113900472100569282", "12633257 1 13912621437407666835", "12760667 363 8430313529078898449", "13103583 49 13407086881503129257", "13167372 99 18409446977649513376", "13288520 33 10303813181688842435", "13402501 40 18334292037845050077", "13583140 156 18335711588633684235", "13673619 4 10447922876380220395", "13690498 29 17415830543290598439", "13785724 45 17979918207958651370", "13878862 14 18340187627893571036", "13911987 19 17632860832719896679", "14123256 34 8070037683497663040", "14251764 30 9295280638909800165", "14528608 73 18202285840081706370", "14556957 393 16917078762853716105", "14767858 380 17418088811197702305", "14950920 106 13046528418842760845", "15142383 8 18113896044959671772", "15183329 4 18272090482811719289", "15188451 53 16154283856869408723", "15238133 3 17822020834663612524", "15510800 12 12534759692471027021", "15519825 34 16516266149050311697", "17780758 139 12324233967411085767", "18222031 100 14764625304899540210", "19958102 18 13973967605583253876", "20157964 124 18342178830049548014", "20281389 69 18260548913823955331", "20511986 3 18201146737503489682", "20621476 21 12463274952332795157", "20715895 44 18341051830609757809", "21033648 144 18335699425755189567", "21033648 29 17531253833530871643", "21033650 10 14836141926168566515", "21298829 104 18342462500287862321", "21585482 111 18334857273101361876", "22950370 63 8286197253922902335", "23559900 14 17560794476363155715", "23569914 2 17688820502364523205", "25122255 55 11095881600882566893", "2838139 119 18410289186297724205", "2916195 48 18187085053257413203", "300161 21 18410292510386088106", "312425 54 16805322201840187778", "314194 84 10809349965847722851", "33382 64 9079113366869831198", "351380 3 10881399854740669560", "4073 2 17968101966483597466", "465052 167 10809338936957165466", "474 4 18264492969971492338", "5104073 3 17967249801721549059", "5718773 13 11095622056768745980", "57724786 102 17314236738325391996", "59682541 35 7997688650744168364", "6608658 132 16845298194285215385" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46521, 10, -2 }, { 1801, 10, -2 }, { 242, 10, -2 }, { 108, 10, -2 }, { 42, 10, -2 }, { 66, 10, -2 }, { 6, 10, -2 }, { 1259, 10, -2 }, { -181, 10, -2 }, { 4, 10, -2 }, { -36, 10, -2 }, { -138, 10, -2 }, { 6, 10, -2 }, { 55, 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 { 100036, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2582, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 6, 44, 46, 56, 70, 69, 23, 41, 39, 68, 10, 55, 40, 20, 25, 27, 31, 34, 38, 37, 15, 62, 5, 16, 1, 45, 18, 33, 61, 2, 53, 13, 47, 59, 29, 24, 22, 48, 42, 28, 50, 52, 36, 51, 54, 9, 19, 14, 57, 7, 3, 21, 43, 66, 11, 67, 49, 32, 26, 17, 35, 8, 30, 65, 60, 58, 4, 63, 64, 12 } } } } }, 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 { "28", "1 -0.08", "11 0.37", "12 0.37", "13 0.57", "14 0.46", "15 -0.01", "16 0.08", "17 0.05", "18 -0.15", "19 0.08", "2 -0.57", "20 -0.15", "21 0.08", "22 -0.15", "23 0.28", "24 0.28", "3 -0.36", "34 0.37", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "5 -0.82", "6 -0.57", "7 -0.8", "8 0.06" } }, { 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 { 5, 10, 0 } }, { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "3 5 6 14 cation", "5 1 6 14 15 16 rings", "6 17 18 19 20 21 22 rings", "6 3 4 19 21 23 24 rings", "6 5 8 9 10 11 12 rings" } } }, count { heavy-atom 24, 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 2 } } }