PC-Compounds ::= { { id { id cid 60287070 }, 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, 58, 59, 60, 61 }, element { s, o, o, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 23, 24, 11, 21, 7, 8, 11, 9, 10, 12, 17, 21, 49, 9, 31, 32, 10, 33, 34, 35, 36, 37, 38, 13, 15, 16, 14, 39, 40, 17, 41, 42, 18, 43, 19, 44, 45, 46, 20, 47, 20, 48, 50, 22, 23, 25, 26, 29, 30, 51, 27, 52, 28, 53, 28, 54, 55, 56, 57, 58, 59, 60, 61 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 39271, 10, -4 }, { -4371, 10, -4 }, { 49379, 10, -4 }, { -17722, 10, -4 }, { -41921, 10, -4 }, { 33984, 10, -4 }, { -29189, 10, -4 }, { -19501, 10, -4 }, { -37473, 10, -4 }, { -34194, 10, -4 }, { -5914, 10, -4 }, { -5339, 10, -3 }, { 5436, 10, -4 }, { 17597, 10, -4 }, { -61035, 10, -4 }, { -57231, 10, -4 }, { 29451, 10, -4 }, { -72524, 10, -4 }, { -6872, 10, -3 }, { -76366, 10, -4 }, { 43728, 10, -4 }, { 4712, 10, -3 }, { 45538, 10, -4 }, { 24393, 10, -4 }, { 52039, 10, -4 }, { 48874, 10, -4 }, { 55374, 10, -4 }, { 53792, 10, -4 }, { 13129, 10, -4 }, { 20445, 10, -4 }, { -35251, 10, -4 }, { -25822, 10, -4 }, { -14959, 10, -4 }, { -14083, 10, -4 }, { -46048, 10, -4 }, { -31477, 10, -4 }, { -34596, 10, -4 }, { -38423, 10, -4 }, { 2271, 10, -4 }, { 7847, 10, -4 }, { 2081, 10, -3 }, { 14901, 10, -4 }, { -58424, 10, -4 }, { -51424, 10, -4 }, { 37733, 10, -4 }, { 26647, 10, -4 }, { -785, 10, -2 }, { -71698, 10, -4 }, { 29683, 10, -4 }, { -85312, 10, -4 }, { 26419, 10, -4 }, { 5339, 10, -3 }, { 47896, 10, -4 }, { 59223, 10, -4 }, { 56427, 10, -4 }, { 10602, 10, -4 }, { 4054, 10, -4 }, { 15681, 10, -4 }, { 18057, 10, -4 }, { 11567, 10, -4 }, { 28443, 10, -4 } }, y { { -11273, 10, -4 }, { 3161, 10, -3 }, { 16079, 10, -4 }, { 17843, 10, -4 }, { 2547, 10, -4 }, { 1687, 10, -3 }, { 18904, 10, -4 }, { 944, 10, -3 }, { 6077, 10, -4 }, { 7609, 10, -4 }, { 24604, 10, -4 }, { -5113, 10, -4 }, { 23033, 10, -4 }, { 30912, 10, -4 }, { -3425, 10, -4 }, { -14472, 10, -4 }, { 30306, 10, -4 }, { -11095, 10, -4 }, { -22142, 10, -4 }, { -20453, 10, -4 }, { 10765, 10, -4 }, { -3256, 10, -4 }, { -13814, 10, -4 }, { -21643, 10, -4 }, { -5682, 10, -4 }, { -26799, 10, -4 }, { -18668, 10, -4 }, { -29228, 10, -4 }, { -14381, 10, -4 }, { -25154, 10, -4 }, { 27318, 10, -4 }, { 21379, 10, -4 }, { -268, 10, -4 }, { 13637, 10, -4 }, { 7719, 10, -4 }, { -214, 10, -3 }, { 644, 10, -4 }, { 17188, 10, -4 }, { 26877, 10, -4 }, { 124, 10, -2 }, { 27176, 10, -4 }, { 41458, 10, -4 }, { 3885, 10, -4 }, { -16143, 10, -4 }, { 36274, 10, -4 }, { 34515, 10, -4 }, { -9758, 10, -4 }, { -29452, 10, -4 }, { 11644, 10, -4 }, { -26424, 10, -4 }, { -31058, 10, -4 }, { 2433, 10, -4 }, { -35198, 10, -4 }, { -20556, 10, -4 }, { -39332, 10, -4 }, { -4882, 10, -4 }, { -20524, 10, -4 }, { -1234, 10, -3 }, { -16221, 10, -4 }, { -31577, 10, -4 }, { -3062, 10, -3 } }, z { { -18959, 10, -4 }, { -16329, 10, -4 }, { -649, 10, -3 }, { -3206, 10, -4 }, { 1094, 10, -4 }, { 10844, 10, -4 }, { -12192, 10, -4 }, { 8657, 10, -4 }, { -12418, 10, -4 }, { 12465, 10, -4 }, { -6298, 10, -4 }, { 303, 10, -3 }, { 3523, 10, -4 }, { -1113, 10, -4 }, { 14573, 10, -4 }, { -6573, 10, -4 }, { 8503, 10, -4 }, { 16513, 10, -4 }, { -4634, 10, -4 }, { 6909, 10, -4 }, { 3031, 10, -4 }, { 6582, 10, -4 }, { -2393, 10, -4 }, { -18827, 10, -4 }, { 19407, 10, -4 }, { 1455, 10, -4 }, { 23257, 10, -4 }, { 14281, 10, -4 }, { -1157, 10, -3 }, { -33122, 10, -4 }, { -8617, 10, -4 }, { -22316, 10, -4 }, { 6317, 10, -4 }, { 17169, 10, -4 }, { -19058, 10, -4 }, { -16522, 10, -4 }, { 20929, 10, -4 }, { 15735, 10, -4 }, { 13275, 10, -4 }, { 4483, 10, -4 }, { -10928, 10, -4 }, { -252, 10, -3 }, { 22174, 10, -4 }, { -15602, 10, -4 }, { 4527, 10, -4 }, { 18217, 10, -4 }, { 25483, 10, -4 }, { -12095, 10, -4 }, { 18422, 10, -4 }, { 842, 10, -3 }, { -13625, 10, -4 }, { 26514, 10, -4 }, { -5378, 10, -4 }, { 33236, 10, -4 }, { 17268, 10, -4 }, { -1642, 10, -3 }, { -11514, 10, -4 }, { -1115, 10, -4 }, { -39007, 10, -4 }, { -33163, 10, -4 }, { -38243, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0397E85E00000001" }, { 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 { 84998, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40596, 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 { "10981352 41 18343301491962441447", "117089 54 18264770969898356226", "11828532 37 17749959971871301411", "12166972 35 16950569852332752782", "12422481 6 18130783447528025511", "12623949 98 18411422825640870804", "13533116 47 18341334512768314929", "13553639 21 18335144167899733851", "13782708 43 18186517713915870177", "14347332 77 18408319978268518681", "15274700 21 8861788344696572069", "15475509 35 18271239525389746560", "15721738 202 17917722300432093395", "16096371 109 13613979746713496285", "19301679 30 18412270545322615121", "1979834 28 17704073971609960558", "20691028 202 10159706789642692355", "21133410 32 16477447607611305014", "21585482 310 18114187466674757427", "21682296 61 18187362156284490353", "21796203 349 17845637189546528408", "25222932 49 18334008368466605098", "3862424 121 16516552030605666587", "3886686 26 16982684238091895257", "439807 62 18040996215791891297", "465052 167 18408318895783558216", "50009960 94 17897137201267389322", "513202 73 18333725819906553157", "59682541 52 13334731323528767115", "6176135 31 17989489640797221391" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59455, 10, -2 }, { 1971, 10, -2 }, { 403, 10, -2 }, { 226, 10, -2 }, { 2735, 10, -2 }, { 144, 10, -2 }, { 7, 10, -1 }, { -161, 10, -1 }, { -958, 10, -2 }, { -316, 10, -2 }, { 89, 10, -2 }, { -213, 10, -2 }, { -153, 10, -2 }, { 63, 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 { 1224105, 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 { 3418, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 5, 89, 31, 57, 61, 121, 4, 109, 140, 34, 37, 119, 108, 135, 134, 99, 26, 117, 70, 112, 107, 63, 141, 72, 129, 115, 133, 32, 59, 77, 123, 58, 12, 82, 51, 9, 10, 74, 67, 110, 127, 24, 38, 68, 90, 137, 7, 126, 53, 33, 114, 91, 128, 83, 49, 15, 84, 52, 93, 45, 79, 44, 28, 62, 81, 101, 88, 20, 55, 105, 86, 103, 65, 113, 50, 48, 42, 116, 73, 41, 46, 8, 29, 111, 16, 139, 36, 66, 30, 21, 138, 102, 75, 56, 25, 35, 39, 130, 92, 125, 69, 136, 104, 64, 118, 3, 47, 54, 19, 94, 60, 85, 40, 23, 22, 124, 96, 11, 14, 100, 43, 78, 143, 17, 106, 13, 122, 132, 120, 18, 95, 87, 2, 98, 27, 76, 131, 6, 80, 71, 142, 97 } } } } }, 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 { "37", "1 -0.33", "10 0.37", "11 0.57", "12 0.1", "13 0.06", "15 -0.15", "16 -0.15", "17 0.3", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.54", "22 0.09", "23 0.1", "24 0.23", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.57", "4 -0.66", "43 0.15", "44 0.15", "47 0.15", "48 0.15", "49 0.37", "5 -0.84", "50 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.73", "7 0.3", "8 0.3", "9 0.37" } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 6 donor", "3 24 29 30 hydrophobe", "6 12 15 16 18 19 20 rings", "6 22 23 25 26 27 28 rings", "6 4 5 7 8 9 10 rings" } } }, count { heavy-atom 30, 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 } } }