PC-Compounds ::= { { id { id cid 49851181 }, 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, 62, 63, 64, 65, 66 }, element { 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30 }, aid2 { 17, 21, 30, 7, 17, 46, 17, 18, 47, 23, 24, 25, 27, 28, 64, 11, 12, 13, 11, 14, 15, 31, 12, 14, 16, 32, 13, 15, 16, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 19, 20, 21, 48, 22, 49, 26, 26, 50, 27, 51, 52, 28, 53, 54, 29, 55, 56, 61, 57, 58, 59, 60, 30, 62, 63, 65, 66 }, order { 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, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 62, 63, 64, 65, 66 }, conformers { { x { { 33073, 10, -4 }, { -31574, 10, -4 }, { 38789, 10, -4 }, { 16583, 10, -4 }, { -80043, 10, -4 }, { -10682, 10, -3 }, { 53119, 10, -4 }, { 72946, 10, -4 }, { 75565, 10, -4 }, { 72423, 10, -4 }, { 57703, 10, -4 }, { 60311, 10, -4 }, { 5718, 10, -3 }, { 79898, 10, -4 }, { 76771, 10, -4 }, { 79375, 10, -4 }, { 29671, 10, -4 }, { 4542, 10, -4 }, { -7728, 10, -4 }, { 4939, 10, -4 }, { -19604, 10, -4 }, { -6937, 10, -4 }, { -91863, 10, -4 }, { -82806, 10, -4 }, { -68499, 10, -4 }, { -19207, 10, -4 }, { -103966, 10, -4 }, { -94964, 10, -4 }, { -55553, 10, -4 }, { -43326, 10, -4 }, { 76085, 10, -4 }, { 80555, 10, -4 }, { 75196, 10, -4 }, { 54845, 10, -4 }, { 52933, 10, -4 }, { 57502, 10, -4 }, { 57142, 10, -4 }, { 52386, 10, -4 }, { 53951, 10, -4 }, { 77377, 10, -4 }, { 90788, 10, -4 }, { 72, 10, -1 }, { 87606, 10, -4 }, { 90256, 10, -4 }, { 76477, 10, -4 }, { 35155, 10, -4 }, { 15489, 10, -4 }, { -8115, 10, -4 }, { 14031, 10, -4 }, { -663, 10, -3 }, { -89939, 10, -4 }, { -94189, 10, -4 }, { 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{ 8172, 10, -4 }, { 11586, 10, -4 }, { 6533, 10, -4 }, { -20593, 10, -4 }, { -12507, 10, -4 }, { 11466, 10, -4 }, { 19918, 10, -4 }, { 17582, 10, -4 }, { 1253, 10, -3 }, { 12404, 10, -4 }, { -24092, 10, -4 }, { -36278, 10, -4 }, { -10428, 10, -4 }, { -12926, 10, -4 }, { 3667, 10, -4 }, { 16718, 10, -4 }, { -13916, 10, -4 }, { -11591, 10, -4 }, { -2186, 10, -4 }, { 10632, 10, -4 }, { 27034, 10, -4 }, { 24624, 10, -4 }, { -2541, 10, -3 }, { 9746, 10, -4 }, { 6726, 10, -4 }, { 18133, 10, -4 }, { -11646, 10, -4 }, { -14934, 10, -4 } }, z { { 2485, 10, -4 }, { -1706, 10, -4 }, { -169, 10, -3 }, { -105, 10, -3 }, { -2949, 10, -4 }, { 32, 10, -2 }, { -1026, 10, -4 }, { -11085, 10, -4 }, { -2844, 10, -4 }, { 13648, 10, -4 }, { -11742, 10, -4 }, { -3536, 10, -4 }, { 12897, 10, -4 }, { -1353, 10, -3 }, { 2874, 10, -4 }, { 11071, 10, -4 }, { 153, 10, -4 }, { 126, 10, -4 }, { -1397, 10, -4 }, { 2817, 10, -4 }, { -231, 10, -4 }, { 3985, 10, -4 }, { -691, 10, -3 }, { 9191, 10, -4 }, { -995, 10, -4 }, { 246, 10, -3 }, { -8849, 10, -4 }, { 7158, 10, -4 }, { -2151, 10, -4 }, { -375, 10, -4 }, { -18719, 10, -4 }, { -4627, 10, -4 }, { 23564, 10, -4 }, { -21741, 10, -4 }, { -10506, 10, -4 }, { -1335, 10, -3 }, { 3882, 10, -4 }, { 1526, 10, -3 }, { 20693, 10, -4 }, { -23523, 10, -4 }, { -13269, 10, -4 }, { 4684, 10, -4 }, { 3422, 10, -4 }, { 11766, 10, -4 }, { 18782, 10, -4 }, { -3571, 10, -4 }, { -3013, 10, -4 }, { -3492, 10, -4 }, { 4125, 10, -4 }, { 6078, 10, -4 }, { -16389, 10, -4 }, { 604, 10, -4 }, { 17771, 10, -4 }, { 11762, 10, -4 }, { -8849, 10, -4 }, { 8576, 10, -4 }, { -11251, 10, -4 }, { -17366, 10, -4 }, { -38, 10, -3 }, { 16523, 10, -4 }, { 3484, 10, -4 }, { 5311, 10, -4 }, { -11915, 10, -4 }, { 136, 10, -3 }, { 963, 10, -3 }, { -8119, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F8AB2D00000004" }, { 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 { 778573, 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 { 7856, 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 { "10 15 17530683208592328499", "10076449 9 12175621772720178451", "10299344 5 8718830894618066849", "10533779 47 15213298582693102857", "106641 1 12612755726554332031", "10904742 90 18202562874368623791", "11061554 47 18413383233298586737", "11135609 127 17703220845625194056", "11638347 137 14345790535084887464", "12082328 90 14620803665623299137", "12089408 11 18333447660259304119", "12522641 33 18202286887817052103", "12539745 222 12035718805179980735", "13553643 46 17967248698564307229", "14150022 121 13984649336190001895", "14251764 46 18202001027556587191", "14344974 52 17846211194924766293", "14937079 2 18262802985591938381", "150020 25 16487252197182173531", "15183329 4 18413112771197329706", "15198563 99 15051748468657677235", "15461852 350 17775282794875575751", "15510794 2 13758066425238903013", "155225 1 18411982443691206537", "15773216 30 18058735684692493991", "15840311 113 17967817171718290852", "1754908 1 14634874154304593985", "1754911 235 18202561783567775517", "1818759 1 9655575223744941965", "19315958 150 15357696375126584385", "20105231 36 11458414718640966144", "21362267 313 18338514110902744323", "21591340 7 18335699473263820479", "21792934 111 18201714060334856040", "22224240 67 18040434395821375523", "232437 2 18343302574747783167", "23576562 1 15912746406928898041", "24771293 8 18408325463569113453", "24893992 56 18412260679945695059", "249057 3 15626218048679910873", "335352 9 18410013264328326309", "3633792 109 18201444657435489402", "395649 100 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version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3178, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 40, 89, 59, 88, 78, 12, 38, 22, 39, 99, 55, 70, 69, 10, 46, 33, 95, 52, 14, 96, 87, 49, 29, 79, 56, 71, 31, 62, 81, 5, 42, 97, 72, 47, 21, 41, 101, 43, 7, 36, 11, 98, 66, 34, 1, 100, 9, 57, 32, 18, 60, 44, 63, 35, 74, 73, 84, 23, 91, 64, 17, 83, 20, 53, 85, 92, 13, 37, 93, 19, 45, 8, 80, 67, 58, 30, 68, 82, 3, 94, 25, 2, 51, 27, 77, 102, 90, 6, 86, 65, 24, 15, 48, 50, 28, 54, 26, 75, 16, 61, 76 } } } } }, 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 { "27", "1 -0.57", "17 0.69", "18 0.12", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.08", "22 -0.15", "23 0.27", "24 0.27", "25 0.27", "26 -0.15", "27 0.27", "28 0.27", "3 -0.73", "30 0.28", "4 -0.55", "46 0.37", "47 0.37", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "6 -0.9", "61 0.15", "64 0.36", "7 0.3" } }, { 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 { 114, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 cation", "1 6 cation", "1 6 donor", "6 18 19 20 21 22 26 rings", "6 5 6 23 24 27 28 rings", "6 7 8 10 11 13 15 rings", "6 7 8 9 11 12 14 rings", "6 7 9 10 12 13 16 rings", "6 8 9 10 14 15 16 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 3 } } }