PC-Compounds ::= { { id { id cid 53016078 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 11, 11, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 10, 12, 6, 10, 22, 9, 12, 25, 7, 8, 7, 11, 13, 10, 12, 15, 16, 19, 23, 20, 24, 17, 18, 21, 17, 26, 18, 27, 28, 29, 20, 30, 31, 32, 33, 34 }, order { double, double, single, single, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 9107, 10, -4 }, { -746, 10, -3 }, { 29327, 10, -4 }, { -12942, 10, -4 }, { 16062, 10, -4 }, { 36414, 10, -4 }, { 29672, 10, -4 }, { 9515, 10, -4 }, { -27001, 10, -4 }, { 15981, 10, -4 }, { 49962, 10, -4 }, { -4867, 10, -4 }, { 36747, 10, -4 }, { -54722, 10, -4 }, { -34069, 10, -4 }, { -33794, 10, -4 }, { -47929, 10, -4 }, { -47654, 10, -4 }, { 56896, 10, -4 }, { 50301, 10, -4 }, { -69544, 10, -4 }, { 34224, 10, -4 }, { 55168, 10, -4 }, { 31741, 10, -4 }, { -8495, 10, -4 }, { -29458, 10, -4 }, { -28405, 10, -4 }, { -53334, 10, -4 }, { -52831, 10, -4 }, { 67436, 10, -4 }, { 55712, 10, -4 }, { -74155, 10, -4 }, { -73945, 10, -4 }, { -72124, 10, -4 } }, y { { 2698, 10, -3 }, { 7787, 10, -4 }, { 15809, 10, -4 }, { 98, 10, -4 }, { -6176, 10, -4 }, { 3987, 10, -4 }, { -6862, 10, -4 }, { 4795, 10, -4 }, { -145, 10, -3 }, { 17016, 10, -4 }, { 317, 10, -3 }, { 439, 10, -3 }, { -18692, 10, -4 }, { -4509, 10, -4 }, { 1501, 10, -4 }, { -5929, 10, -4 }, { -29, 10, -4 }, { -7458, 10, -4 }, { -8679, 10, -4 }, { -19599, 10, -4 }, { -615, 10, -3 }, { 23707, 10, -4 }, { 11637, 10, -4 }, { -27292, 10, -4 }, { -2254, 10, -4 }, { 5005, 10, -4 }, { -8266, 10, -4 }, { 2281, 10, -4 }, { -10974, 10, -4 }, { -941, 10, -3 }, { -28831, 10, -4 }, { 1107, 10, -4 }, { -4521, 10, -4 }, { -1624, 10, -3 } }, z { { 4273, 10, -4 }, { -18834, 10, -4 }, { 5625, 10, -4 }, { 2867, 10, -4 }, { -5694, 10, -4 }, { 3278, 10, -4 }, { -2361, 10, -4 }, { -3505, 10, -4 }, { 2529, 10, -4 }, { 2542, 10, -4 }, { 6553, 10, -4 }, { -7424, 10, -4 }, { -4719, 10, -4 }, { 1873, 10, -4 }, { -9129, 10, -4 }, { 1386, 10, -3 }, { -9457, 10, -4 }, { 1353, 10, -3 }, { 4157, 10, -4 }, { -1475, 10, -4 }, { 1513, 10, -4 }, { 9725, 10, -4 }, { 10941, 10, -4 }, { -9101, 10, -4 }, { 11714, 10, -4 }, { -18264, 10, -4 }, { 23006, 10, -4 }, { -186, 10, -2 }, { 22416, 10, -4 }, { 6672, 10, -4 }, { -3342, 10, -4 }, { -5273, 10, -4 }, { 1141, 10, -3 }, { -1853, 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 "0328F60E00000002" }, { 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 { 549887, 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 { 40628, 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 18261383495438430440", "10354089 29 17632296787423110418", "10688039 33 18408322159816661604", "11545043 162 17749113322527332985", "11796584 16 17530684316124426114", "12107183 9 16911743734508353259", "12166972 35 17846214488294693249", "12236239 1 17131828785156877453", "12516196 113 18412825780691313688", "12596602 18 16917061191883687122", "12616971 3 17632292406667407525", "12633257 1 18201721773083561871", "12788726 201 14562796730360294269", "13402501 40 18113621174804490307", "13533116 47 18273215313218743299", "13544592 145 18040716987183322779", "13544653 18 18409733941161957188", "13685833 64 18333735719325927659", "13911852 28 18198343957583903406", "13914758 101 18272089358543091993", "14252887 29 18202004287975062470", "14341114 176 18272091599455509289", "14341114 328 16845575313858989023", "14386348 63 18040716965270798603", "14617045 38 17240201015320696243", "14739800 52 15553302895643910240", "14790565 3 17400083462332902684", "15183329 4 15430036539447845559", "15475509 84 17560522807182404224", "15527383 91 18273494580920010088", "17844677 252 17385726893773402637", "17980427 23 13613939137454743009", "1813 80 18130238072955559764", "19141452 34 18409448128616839911", "200 152 18202279195725036425", "20028762 73 18060133258365550263", "20374829 77 17385724699018493291", "20567600 75 18334009467482152949", "20645477 70 18409446990223315310", "21033648 29 18336248112054194337", "21267235 1 18272090453733417662", "21623969 137 18410573977073661270", "2215653 11 18113330917109814735", "22224240 67 18201710791653896418", "2297311 6 17022621970988563005", "23402539 116 17775001285248936989", "23557571 272 17604139346908432748", "23559900 14 17458911551933683629", "23622692 88 17918275367586567230", "239999 70 17967533484975639186", "26918003 58 18412547630504632483", "2838139 119 10591757637156052034", "29717793 49 14129054794770762394", "3004659 81 16081092580032394862", "314173 85 17748831804179066373", "3411729 13 16661779967108627076", "345986 75 17845366657444868274", "34797466 226 17022911171962664454", "4325135 7 17458349667517026940", "4340502 62 13758075182345085532", "465052 167 18343304760448455942", "5104073 3 18199741441642428272", "59755656 215 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"RMSD", datatype double, release "2011.04.04" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 4, 7, 6, 5, 1, 3 } } } } }, 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 { "31", "1 -0.57", "10 0.63", "11 -0.15", "12 0.63", "13 -0.15", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.14", "22 0.37", "23 0.15", "24 0.15", "25 0.37", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.55", "30 0.15", "31 0.15", "4 -0.55", "5 -0.63", "6 0.12", "7 0.18", "8 0.45", "9 0.12" } }, { 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 { 3, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "6 3 5 6 7 8 10 rings", "6 6 7 11 13 19 20 rings", "6 9 14 15 16 17 18 rings" } } }, count { heavy-atom 21, 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 9 } } }