PC-Compounds ::= { { id { id cid 70587985 }, 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, 55, 56, 57 }, element { s, o, o, o, o, n, n, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 13, 13, 13, 14, 14, 14, 15, 15, 15, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31 }, aid2 { 9, 10, 12, 16, 18, 16, 17, 8, 9, 12, 11, 17, 43, 10, 13, 16, 11, 32, 14, 15, 12, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 19, 20, 44, 45, 21, 46, 47, 22, 23, 24, 25, 28, 48, 29, 49, 26, 50, 27, 51, 30, 52, 30, 53, 31, 54, 31, 55, 56, 57 }, order { single, single, double, 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, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 10, bottom 13, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 6, bottom 11, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 7, top 12, bottom 9, below 33, parity counterclockwise, 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, 55, 56, 57 }, conformers { { x { { 2661, 10, -4 }, { 4297, 10, -4 }, { -34164, 10, -4 }, { -16032, 10, -4 }, { 43176, 10, -4 }, { -6, 10, -3 }, { 31576, 10, -4 }, { -1405, 10, -3 }, { 1059, 10, -3 }, { -13811, 10, -4 }, { 18605, 10, -4 }, { 6963, 10, -4 }, { -20336, 10, -4 }, { -2487, 10, -3 }, { -13742, 10, -4 }, { -21239, 10, -4 }, { 42956, 10, -4 }, { -42195, 10, -4 }, { 55081, 10, -4 }, { -56047, 10, -4 }, { 60936, 10, -4 }, { -5924, 10, -3 }, { -65731, 10, -4 }, { 70836, 10, -4 }, { 56455, 10, -4 }, { 76257, 10, -4 }, { 61875, 10, -4 }, { -72117, 10, -4 }, { -78608, 10, -4 }, { 71777, 10, -4 }, { -81802, 10, -4 }, { 14635, 10, -4 }, { 1931, 10, -3 }, { -2041, 10, -3 }, { -30783, 10, -4 }, { -14809, 10, -4 }, { -24077, 10, -4 }, { -34784, 10, -4 }, { -24547, 10, -4 }, { -11557, 10, -4 }, { -6345, 10, -4 }, { -23515, 10, -4 }, { 32461, 10, -4 }, { -3775, 10, -3 }, { -42522, 10, -4 }, { 62569, 10, -4 }, { 52786, 10, -4 }, { -51771, 10, -4 }, { -63358, 10, -4 }, { 74398, 10, -4 }, { 48731, 10, -4 }, { 83963, 10, -4 }, { 58382, 10, -4 }, { -74602, 10, -4 }, { -86147, 10, -4 }, { 75996, 10, -4 }, { -91828, 10, -4 } }, y { { 1071, 10, -3 }, { 25818, 10, -4 }, { -802, 10, -4 }, { -4513, 10, -4 }, { 12755, 10, -4 }, { 9851, 10, -4 }, { 15064, 10, -4 }, { 9978, 10, -4 }, { 7108, 10, -4 }, { 468, 10, -3 }, { 18313, 10, -4 }, { 19008, 10, -4 }, { 23941, 10, -4 }, { 10173, 10, -4 }, { -10696, 10, -4 }, { 718, 10, -4 }, { 12517, 10, -4 }, { -9415, 10, -4 }, { 9453, 10, -4 }, { -10053, 10, -4 }, { -4175, 10, -4 }, { -19793, 10, -4 }, { -904, 10, -4 }, { -5779, 10, -4 }, { -15194, 10, -4 }, { -18404, 10, -4 }, { -27819, 10, -4 }, { -20386, 10, -4 }, { -1495, 10, -4 }, { -29424, 10, -4 }, { -11236, 10, -4 }, { -3009, 10, -4 }, { 2761, 10, -3 }, { 27145, 10, -4 }, { 24168, 10, -4 }, { 31505, 10, -4 }, { 6102, 10, -4 }, { 7427, 10, -4 }, { 21085, 10, -4 }, { -13973, 10, -4 }, { -15353, 10, -4 }, { -14933, 10, -4 }, { 14602, 10, -4 }, { -19442, 10, -4 }, { -5569, 10, -4 }, { 17211, 10, -4 }, { 10432, 10, -4 }, { -26958, 10, -4 }, { 6745, 10, -4 }, { 2725, 10, -4 }, { -1407, 10, -3 }, { -19654, 10, -4 }, { -36401, 10, -4 }, { -27964, 10, -4 }, { 5632, 10, -4 }, { -39254, 10, -4 }, { -11694, 10, -4 } }, z { { 22667, 10, -4 }, { -19853, 10, -4 }, { -4, 10, -1 }, { -17826, 10, -4 }, { 14058, 10, -4 }, { -3004, 10, -4 }, { -5911, 10, -4 }, { 1373, 10, -4 }, { 6656, 10, -4 }, { 16129, 10, -4 }, { -7, 10, -3 }, { -10216, 10, -4 }, { -16, 10, -3 }, { 25205, 10, -4 }, { 17217, 10, -4 }, { -8067, 10, -4 }, { 178, 10, -3 }, { -12131, 10, -4 }, { -6791, 10, -4 }, { -6396, 10, -4 }, { -4185, 10, -4 }, { 3064, 10, -4 }, { -10528, 10, -4 }, { 5508, 10, -4 }, { -11468, 10, -4 }, { 7918, 10, -4 }, { -9058, 10, -4 }, { 8393, 10, -4 }, { -52, 10, -2 }, { 635, 10, -4 }, { 426, 10, -3 }, { 5587, 10, -4 }, { 5737, 10, -4 }, { -10648, 10, -4 }, { 3126, 10, -4 }, { 5519, 10, -4 }, { 3536, 10, -3 }, { 21443, 10, -4 }, { 26112, 10, -4 }, { 27456, 10, -4 }, { 10613, 10, -4 }, { 14666, 10, -4 }, { -16034, 10, -4 }, { -12411, 10, -4 }, { -22401, 10, -4 }, { -4734, 10, -4 }, { -1747, 10, -3 }, { 6381, 10, -4 }, { -17874, 10, -4 }, { 1126, 10, -3 }, { -19031, 10, -4 }, { 15469, 10, -4 }, { -14725, 10, -4 }, { 15765, 10, -4 }, { -8411, 10, -4 }, { 2513, 10, -4 }, { 8411, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435165100000002" }, { 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 { 922689, 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 { 49324, 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 12319736968726481574", "10280341 67 10809931612902632078", "10930396 42 14979944848763171914", "11331351 85 18412820313583912725", "11828532 37 17676779759550420354", "12120059 9 18127950070920753311", "12539765 74 12035993665569042401", "12838862 33 15625955206015246587", "13383665 225 13985202377912496351", "13533116 47 18131068273069876176", "13782708 43 18343582945042088296", "13914758 101 18343587317751611409", "14028597 1 16486984968364421115", "14216079 64 18410854356422053702", "14400156 162 18410019836652156363", "14565420 104 11743844651297961900", "14856354 85 16008750243455024707", "15183329 4 17676202481232281841", "15188451 53 17989487407777353544", "15475509 35 17988917865355315498", "15475509 8 17822009817782594541", "15510800 12 18410583860210491526", "15629462 23 18187090538179180889", "15721738 202 18059855039400856258", "16728300 4 17702946907624653766", "16994733 274 9367345907817059039", "18335252 114 11963385237970429114", "18393751 57 12967125004356444668", "19841028 212 18410292498160965386", "20105231 36 17458067084618524539", "2026 5 18410009931983356983", "21033648 29 12391507569403375088", "21307412 95 17676500444599336002", "21344244 181 18040716991399630554", "21639891 77 17560800974955370641", "21781051 124 16805612494427091507", "21792934 111 15123514696382817641", "21814621 53 18339075003899452289", "22224240 67 12607407697665199069", "23569943 247 18189051984690890762", "23576562 1 14852465370900734463", "3383291 50 18408319995137554442", "3472631 163 10665228142553946184", "34797466 226 17167862010915157532", "3886686 26 16337823945477025462", "4093350 32 18264204897609322316", "4258327 124 11530771392167043507", "439807 62 18412825772634453878", "4403749 210 11024107638849830981", "474113 269 17775566399264521759", "5104073 3 14763523538782867294", "5718773 13 18337107874592011310", "9689198 14 8646768906496409162" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60838, 10, -2 }, { 2364, 10, -2 }, { 273, 10, -2 }, { 178, 10, -2 }, { 76, 10, -2 }, { 67, 10, -2 }, { 65, 10, -2 }, { 2162, 10, -2 }, { -119, 10, -2 }, { -306, 10, -2 }, { -24, 10, -2 }, { 7, 10, -1 }, { -54, 10, -2 }, { 23, 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 { 1291625, 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 { 3423, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 74, 34, 80, 48, 78, 39, 20, 73, 11, 14, 25, 18, 38, 64, 24, 3, 26, 82, 71, 27, 8, 22, 21, 49, 77, 56, 79, 59, 55, 67, 29, 6, 81, 16, 83, 68, 1, 54, 62, 61, 66, 17, 30, 15, 51, 75, 42, 13, 9, 60, 52, 70, 47, 46, 72, 65, 76, 44, 36, 50, 4, 57, 19, 33, 7, 28, 43, 5, 10, 85, 37, 53, 69, 35, 40, 31, 58, 32, 41, 45, 12, 23, 84, 63 } } } } }, 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 { "39", "1 -0.45", "10 0.23", "11 0.28", "12 0.58", "16 0.66", "17 0.57", "18 0.42", "19 0.2", "2 -0.57", "20 -0.14", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.43", "30 -0.15", "31 -0.15", "4 -0.57", "43 0.37", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.59", "7 -0.65", "8 0.36", "9 0.44" } }, { 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 { 88, 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 { "9", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "3 10 14 15 hydrophobe", "4 6 9 11 12 rings", "6 20 22 23 28 29 31 rings", "6 21 24 25 26 27 30 rings", "7 1 6 8 9 10 11 12 rings" } } }, count { heavy-atom 31, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }