PC-Compounds ::= { { id { id cid 55929031 }, 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 }, element { cl, o, o, o, n, n, n, n, 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 } }, 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, 13, 13, 14, 15, 15, 17, 17, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 23, 14, 16, 18, 9, 10, 13, 11, 12, 14, 15, 18, 41, 16, 22, 44, 11, 28, 29, 12, 30, 31, 32, 33, 34, 35, 16, 36, 37, 15, 38, 39, 18, 19, 20, 40, 21, 42, 43, 45, 46, 47, 48, 49, 50, 23, 24, 25, 26, 51, 27, 52, 27, 53, 54 }, order { single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 17, above 18, top 19, bottom 20, below 40, 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, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 57909, 10, -4 }, { -3985, 10, -3 }, { 348, 10, -2 }, { -50546, 10, -4 }, { 99, 10, -2 }, { -17789, 10, -4 }, { -50337, 10, -4 }, { 42442, 10, -4 }, { -275, 10, -4 }, { 4355, 10, -4 }, { -12474, 10, -4 }, { -7801, 10, -4 }, { 21687, 10, -4 }, { -31528, 10, -4 }, { -36186, 10, -4 }, { 33596, 10, -4 }, { -71831, 10, -4 }, { -56573, 10, -4 }, { -78568, 10, -4 }, { -7632, 10, -3 }, { -74721, 10, -4 }, { 54671, 10, -4 }, { 62587, 10, -4 }, { 58767, 10, -4 }, { 74602, 10, -4 }, { 70782, 10, -4 }, { 787, 10, -2 }, { 3829, 10, -4 }, { -3369, 10, -4 }, { 1407, 10, -4 }, { 11826, 10, -4 }, { -20151, 10, -4 }, { -9789, 10, -4 }, { -483, 10, -3 }, { -11967, 10, -4 }, { 24483, 10, -4 }, { 19894, 10, -4 }, { -31645, 10, -4 }, { -34017, 10, -4 }, { -74932, 10, -4 }, { -56066, 10, -4 }, { -75929, 10, -4 }, { -89463, 10, -4 }, { 40084, 10, -4 }, { -73317, 10, -4 }, { -7182, 10, -3 }, { -87201, 10, -4 }, { -64072, 10, -4 }, { -80305, 10, -4 }, { -77093, 10, -4 }, { 53293, 10, -4 }, { 80891, 10, -4 }, { 73986, 10, -4 }, { 88055, 10, -4 } }, y { { -22868, 10, -4 }, { 18191, 10, -4 }, { 16291, 10, -4 }, { -15108, 10, -4 }, { 14364, 10, -4 }, { 14118, 10, -4 }, { 96, 10, -4 }, { -683, 10, -4 }, { 19883, 10, -4 }, { 3162, 10, -4 }, { 24702, 10, -4 }, { 7617, 10, -4 }, { 10075, 10, -4 }, { 11796, 10, -4 }, { 67, 10, -3 }, { 9138, 10, -4 }, { -6981, 10, -4 }, { -7881, 10, -4 }, { -2008, 10, -3 }, { 4514, 10, -4 }, { -31865, 10, -4 }, { -4594, 10, -4 }, { -14638, 10, -4 }, { 1852, 10, -4 }, { -18236, 10, -4 }, { -1745, 10, -4 }, { -11789, 10, -4 }, { 28416, 10, -4 }, { 12342, 10, -4 }, { -505, 10, -3 }, { -809, 10, -4 }, { 28276, 10, -4 }, { 33106, 10, -4 }, { 14956, 10, -4 }, { -976, 10, -4 }, { 17619, 10, -4 }, { 668, 10, -4 }, { -8833, 10, -4 }, { 3059, 10, -4 }, { -4759, 10, -4 }, { 5933, 10, -4 }, { -22458, 10, -4 }, { -18853, 10, -4 }, { -5742, 10, -4 }, { 279, 10, -3 }, { 1398, 10, -3 }, { 5692, 10, -4 }, { -34244, 10, -4 }, { -40784, 10, -4 }, { -29809, 10, -4 }, { 9703, 10, -4 }, { -26041, 10, -4 }, { 3264, 10, -4 }, { -14589, 10, -4 } }, z { { 21219, 10, -4 }, { 3278, 10, -4 }, { -715, 10, -3 }, { 6932, 10, -4 }, { 461, 10, -3 }, { -2745, 10, -4 }, { -10605, 10, -4 }, { 7156, 10, -4 }, { 13674, 10, -4 }, { -3133, 10, -4 }, { 5827, 10, -4 }, { -11282, 10, -4 }, { 12125, 10, -4 }, { -3205, 10, -4 }, { -12255, 10, -4 }, { 2744, 10, -4 }, { -1434, 10, -4 }, { -975, 10, -4 }, { 2943, 10, -4 }, { 7611, 10, -4 }, { -5912, 10, -4 }, { 1201, 10, -4 }, { 6768, 10, -4 }, { -1047, 10, -3 }, { 662, 10, -4 }, { -16575, 10, -4 }, { -1101, 10, -3 }, { 19205, 10, -4 }, { 21032, 10, -4 }, { 3541, 10, -4 }, { -10102, 10, -4 }, { 12767, 10, -4 }, { -692, 10, -4 }, { -18875, 10, -4 }, { -16573, 10, -4 }, { 19595, 10, -4 }, { 17467, 10, -4 }, { -9325, 10, -4 }, { -22696, 10, -4 }, { -11725, 10, -4 }, { -16631, 10, -4 }, { 13321, 10, -4 }, { 2623, 10, -4 }, { 15665, 10, -4 }, { 18007, 10, -4 }, { 4426, 10, -4 }, { 7331, 10, -4 }, { -5194, 10, -4 }, { -2885, 10, -4 }, { -164, 10, -2 }, { -15466, 10, -4 }, { 4872, 10, -4 }, { -25666, 10, -4 }, { -15764, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035568C700000002" }, { 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 { 609377, 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 { 50745, 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 11600003262548458164", "10280341 67 12030971096907776795", "10299344 5 18334016077162533974", "10554248 39 11963377553841745448", "11524674 6 17346877862625338407", "11646440 116 16702301239794217674", "117089 54 17171535582728570243", "12166972 35 18260551134391431724", "125118 31 10087642615335130078", "12592606 108 18342174497144906391", "12778500 126 12319734757509576694", "13248334 5 17978510063975440649", "13627175 4 18271515455447841310", "13668630 136 18334010588278790836", "13673619 4 18273211993294082056", "13685833 64 18273494576667266720", "13690498 29 18113330895582530045", "13782708 43 18411974767276256804", "14123256 34 18202283593703047228", "14178184 131 18059571468649345839", "14251757 52 9943534007091013287", "14344974 204 17986389104481518807", "14420673 8 18341049714172309475", "14428016 167 18271237348532560103", "15183329 4 17749109963731058138", "15348495 7 14835823111410218246", "15352257 5 18334293167199759699", "16994733 274 8862948260332058519", "17134984 74 18113616777601725250", "1818759 1 18273221885020100078", "18335252 98 18342737451520005928", "18643901 69 18261115158302240013", "21150785 3 16443067200921568028", "21267235 1 18343585144044498309", "21298829 104 8862948294623724827", "21521239 73 17530683195749559944", "21585481 151 17917714621263248231", "21781051 124 18201728374733197710", "21792934 111 16415477125813603697", "23522609 53 18118150012171843196", 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10, -2 }, { 23, 10, -2 }, { -142, 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 { 1053939, 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 { 3021, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 102, 25, 15, 93, 100, 26, 52, 41, 32, 34, 96, 71, 92, 68, 90, 24, 82, 38, 99, 28, 81, 39, 74, 48, 98, 73, 22, 80, 45, 29, 86, 89, 42, 50, 31, 84, 60, 54, 16, 78, 87, 37, 83, 19, 44, 1, 101, 30, 62, 94, 36, 23, 103, 8, 76, 3, 43, 56, 18, 47, 65, 95, 97, 59, 4, 72, 33, 61, 91, 9, 20, 46, 35, 10, 40, 77, 27, 63, 17, 55, 12, 49, 67, 85, 70, 64, 66, 75, 79, 7, 11, 14, 69, 51, 58, 57, 6, 21, 13, 5, 53, 88 } } } } }, 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 { "30", "1 -0.18", "10 0.27", "11 0.3", "12 0.3", "13 0.33", "14 0.57", "15 0.36", "16 0.57", "17 0.06", "18 0.57", "2 -0.57", "22 0.12", "23 0.18", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.57", "4 -0.57", "41 0.37", "44 0.37", "5 -0.81", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.66", "7 -0.73", "8 -0.55", "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 { 112, 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 2 acceptor", "1 20 hydrophobe", "1 21 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 donor", "1 8 donor", "6 22 23 24 25 26 27 rings", "6 5 6 9 10 11 12 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }