PC-Compounds ::= { { id { id cid 57398545 }, 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 }, element { cl, s, f, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 4, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 23, 5, 6, 7, 22, 27, 19, 13, 14, 10, 19, 46, 11, 12, 19, 28, 15, 16, 29, 13, 30, 31, 14, 32, 33, 34, 35, 36, 37, 17, 38, 39, 18, 40, 41, 20, 42, 43, 21, 44, 45, 21, 47, 48, 49, 50, 23, 24, 25, 26, 51, 27, 52, 27, 53 }, order { single, double, double, single, single, single, 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, double, single, single, double, single, double, 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 }, conformers { { x { { -3674, 10, -3 }, { -32097, 10, -4 }, { -65748, 10, -4 }, { 20481, 10, -4 }, { -32958, 10, -4 }, { -35291, 10, -4 }, { -1659, 10, -3 }, { 34699, 10, -4 }, { 11127, 10, -4 }, { 47196, 10, -4 }, { 6562, 10, -4 }, { -446, 10, -4 }, { -5647, 10, -4 }, { -12533, 10, -4 }, { 56896, 10, -4 }, { 52318, 10, -4 }, { 65271, 10, -4 }, { 66976, 10, -4 }, { 22416, 10, -4 }, { 78192, 10, -4 }, { 7644, 10, -3 }, { -42098, 10, -4 }, { -44019, 10, -4 }, { -48166, 10, -4 }, { -52011, 10, -4 }, { -56155, 10, -4 }, { -58077, 10, -4 }, { 14537, 10, -4 }, { 44886, 10, -4 }, { 14683, 10, -4 }, { 4137, 10, -4 }, { -347, 10, -3 }, { 2729, 10, -4 }, { -8932, 10, -4 }, { -3138, 10, -4 }, { -10132, 10, -4 }, { -2051, 10, -3 }, { 51195, 10, -4 }, { 63585, 10, -4 }, { 46173, 10, -4 }, { 50544, 10, -4 }, { 68126, 10, -4 }, { 5944, 10, -3 }, { 68224, 10, -4 }, { 69763, 10, -4 }, { 35158, 10, -4 }, { 83627, 10, -4 }, { 84674, 10, -4 }, { 73088, 10, -4 }, { 86321, 10, -4 }, { -46865, 10, -4 }, { -53615, 10, -4 }, { -60874, 10, -4 } }, y { { -2779, 10, -4 }, { -18499, 10, -4 }, { 2982, 10, -3 }, { 14595, 10, -4 }, { -23363, 10, -4 }, { -27063, 10, -4 }, { -11636, 10, -4 }, { -1159, 10, -4 }, { -3056, 10, -4 }, { 4162, 10, -4 }, { -14082, 10, -4 }, { 6402, 10, -4 }, { -21424, 10, -4 }, { -1267, 10, -4 }, { -7259, 10, -4 }, { 15028, 10, -4 }, { -12159, 10, -4 }, { 18868, 10, -4 }, { 4569, 10, -4 }, { -4199, 10, -4 }, { 9976, 10, -4 }, { -4004, 10, -4 }, { 2679, 10, -4 }, { 738, 10, -4 }, { 14104, 10, -4 }, { 12163, 10, -4 }, { 18846, 10, -4 }, { -7619, 10, -4 }, { 9018, 10, -4 }, { -21256, 10, -4 }, { -975, 10, -3 }, { 11982, 10, -4 }, { 13841, 10, -4 }, { -2874, 10, -3 }, { -26784, 10, -4 }, { -6063, 10, -4 }, { 5976, 10, -4 }, { -15753, 10, -4 }, { -4135, 10, -4 }, { 24001, 10, -4 }, { 1213, 10, -3 }, { -22561, 10, -4 }, { -12302, 10, -4 }, { 29125, 10, -4 }, { 19035, 10, -4 }, { -9191, 10, -4 }, { -3837, 10, -4 }, { -9654, 10, -4 }, { 9529, 10, -4 }, { 14745, 10, -4 }, { -4192, 10, -4 }, { 19434, 10, -4 }, { 15866, 10, -4 } }, z { { -24557, 10, -4 }, { 3416, 10, -4 }, { 847, 10, -4 }, { -10691, 10, -4 }, { 17012, 10, -4 }, { -7797, 10, -4 }, { 918, 10, -4 }, { -1131, 10, -4 }, { 2352, 10, -4 }, { -6168, 10, -4 }, { -7216, 10, -4 }, { 559, 10, -3 }, { -1766, 10, -4 }, { 10856, 10, -4 }, { -9361, 10, -4 }, { 3339, 10, -4 }, { 2442, 10, -4 }, { 1507, 10, -4 }, { -3865, 10, -4 }, { 4216, 10, -4 }, { 9558, 10, -4 }, { 221, 10, -3 }, { -9881, 10, -4 }, { 13841, 10, -4 }, { -10342, 10, -4 }, { 13381, 10, -4 }, { 1289, 10, -4 }, { 11742, 10, -4 }, { -15747, 10, -4 }, { -8912, 10, -4 }, { -17014, 10, -4 }, { -3373, 10, -4 }, { 12997, 10, -4 }, { -9219, 10, -4 }, { 746, 10, -3 }, { 20418, 10, -4 }, { 12604, 10, -4 }, { -13359, 10, -4 }, { -17484, 10, -4 }, { 1783, 10, -4 }, { 13783, 10, -4 }, { 413, 10, -4 }, { 11719, 10, -4 }, { 5208, 10, -4 }, { -9089, 10, -4 }, { 5075, 10, -4 }, { -5309, 10, -4 }, { 1119, 10, -3 }, { 19996, 10, -4 }, { 9753, 10, -4 }, { 23427, 10, -4 }, { -19678, 10, -4 }, { 22434, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036BD51100000003" }, { 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 { 464922, 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 { 3554, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 18335421224071371137", "10299344 5 12829490338036031976", "10554248 39 18060424616931543860", "10835480 77 18341889740776440064", "11135926 11 18260538992560953438", "11315181 36 16200430282366310475", "11475781 23 17988651765886913988", "12236239 1 18410012182782700458", "12616971 3 16877949368660544694", "13782708 43 9006794081250336056", "14849402 71 14563400430852754750", "14856354 85 14923953357521850627", "15021287 119 17240484744780528540", "15142383 8 18412824677950322560", "15183329 4 16660638579517675738", "15799311 1 13623532333910849488", "17093844 174 18342736342521495539", "18927931 339 11527952279061239253", "20281389 69 18408326596322082473", "20511986 3 17917423242471513934", "20621476 66 18410578370603535505", "21033648 29 18271234028174076608", "21130935 74 18335699481943874466", "21279426 13 18272379654723369038", "21756936 100 18409728448747871141", "21859007 373 18336825295597748348", "2303208 19 11314022487725291842", "23081809 10 18115028618982072054", "23198884 109 18342172276599016855", "23402539 116 18060702809793428670", "23424782 7 9151166559273220688", "23522609 53 16806473403641957876", "23559900 14 17917425466953071168", "249057 25 17750522947493987591", "2747138 104 8790589412602664389", "2838139 119 18413105065303613013", "3009799 131 17561360664969746552", "32027 91 17416149203962438798", "4073 2 18114186388891186722", "4144715 1 18043820994539742928", "4169191 19 17916586595875244960", "4325135 7 10303810986654371850", "444769 64 18260546701852663434", "445580 167 10519978288806728058", "504843 32 17703789258049256623", "5104073 3 17750238178525345176", "5385378 56 18041842792216191930", "58083652 198 15141242195398573542", "59755656 520 15791455936898031433", "6086070 43 17560790061284422882", "6328613 192 18413387635765749920", "7226269 152 18272934907894825729", "9996256 80 10665225952115343816", "999808 66 8790879701153420409" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52652, 10, -2 }, { 2154, 10, -2 }, { 237, 10, -2 }, { 141, 10, -2 }, { 2821, 10, -2 }, { 13, 10, -2 }, { 34, 10, -2 }, { -971, 10, -2 }, { -242, 10, -2 }, { -269, 10, -2 }, { -13, 10, -2 }, { -187, 10, -2 }, { 13, 10, -2 }, { 36, 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 { 1072776, 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 { 3051, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 4, 53, 91, 106, 60, 90, 89, 134, 185, 40, 112, 51, 113, 187, 38, 176, 50, 125, 192, 122, 132, 25, 181, 58, 131, 92, 66, 208, 195, 137, 10, 139, 150, 184, 87, 27, 199, 107, 158, 163, 26, 200, 115, 45, 203, 119, 144, 135, 156, 172, 48, 166, 55, 146, 148, 124, 204, 206, 188, 18, 183, 120, 159, 149, 76, 157, 68, 151, 81, 170, 116, 34, 133, 44, 97, 186, 98, 118, 202, 6, 42, 35, 154, 65, 70, 167, 32, 180, 96, 101, 104, 79, 19, 13, 121, 31, 130, 178, 171, 82, 67, 160, 74, 147, 86, 117, 177, 21, 123, 88, 8, 84, 196, 193, 69, 62, 141, 114, 105, 47, 142, 11, 17, 201, 190, 165, 49, 33, 80, 143, 37, 16, 175, 95, 179, 189, 205, 100, 61, 52, 152, 24, 99, 56, 15, 162, 43, 39, 78, 2, 155, 54, 174, 73, 126, 209, 9, 23, 41, 64, 103, 153, 161, 136, 57, 198, 93, 127, 108, 71, 59, 75, 191, 63, 194, 46, 197, 109, 7, 29, 12, 14, 128, 22, 173, 145, 36, 140, 110, 102, 182, 94, 83, 168, 72, 169, 20, 164, 138, 111, 1, 77, 5, 85, 207, 129, 28, 30 } } } } }, 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 { "23", "1 -0.18", "10 0.3", "13 0.36", "14 0.36", "19 0.57", "2 1.45", "22 -0.01", "23 0.18", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.19", "3 -0.19", "4 -0.57", "46 0.37", "5 -0.65", "51 0.15", "52 0.15", "53 0.15", "6 -0.65", "7 -0.85", "8 -0.73", "9 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 { 76, 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 { "7", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "6 22 23 24 25 26 27 rings", "6 7 9 11 12 13 14 rings", "7 10 15 16 17 18 20 21 rings" } } }, count { heavy-atom 27, 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 } } }