PC-Compounds ::= { { id { id cid 59507621 }, 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 }, element { s, f, f, f, o, n, n, n, 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, 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, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 18, 19, 20, 20, 21, 22, 22, 23, 24, 24, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 26, 30, 25, 25, 25, 15, 16, 13, 14, 17, 17, 18, 17, 19, 19, 26, 45, 23, 27, 26, 28, 27, 49, 50, 15, 36, 37, 16, 38, 39, 40, 41, 42, 43, 20, 21, 21, 22, 23, 44, 24, 25, 46, 27, 47, 29, 30, 31, 32, 48, 33, 51, 34, 52, 35, 53, 35, 54, 55 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 2892, 10, -3 }, { -49397, 10, -4 }, { -32988, 10, -4 }, { -30896, 10, -4 }, { 10283, 10, -4 }, { 119, 10, -4 }, { -18307, 10, -4 }, { 4099, 10, -4 }, { 7661, 10, -4 }, { -56483, 10, -4 }, { 29763, 10, -4 }, { -78155, 10, -4 }, { 14581, 10, -4 }, { -8273, 10, -4 }, { 17996, 10, -4 }, { 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25991, 10, -4 }, { 34266, 10, -4 }, { 40127, 10, -4 }, { 47956, 10, -4 }, { 10751, 10, -4 }, { -3192, 10, -4 }, { -11656, 10, -4 }, { -4554, 10, -4 }, { -14274, 10, -4 }, { -5364, 10, -4 }, { -5117, 10, -4 }, { -6692, 10, -4 }, { -4872, 10, -4 }, { -23765, 10, -4 }, { -7159, 10, -4 }, { -18073, 10, -4 }, { -9064, 10, -4 }, { -31779, 10, -4 }, { -12786, 10, -4 }, { 3413, 10, -4 }, { -403, 10, -3 }, { 12169, 10, -4 }, { 8448, 10, -4 }, { 24595, 10, -4 }, { 18954, 10, -4 }, { 33175, 10, -4 }, { 33665, 10, -4 }, { 42204, 10, -4 }, { 41379, 10, -4 }, { 49253, 10, -4 }, { 55835, 10, -4 }, { -24365, 10, -4 }, { -31661, 10, -4 }, { -4539, 10, -4 }, { -7362, 10, -4 }, { -37786, 10, -4 }, { -4909, 10, -4 }, { -8811, 10, -4 }, { -22341, 10, -4 }, { 6527, 10, -4 }, { -6906, 10, -4 }, { 21884, 10, -4 }, { 1527, 10, -3 } }, z { { 1497, 10, -4 }, { -28564, 10, -4 }, { -21708, 10, -4 }, { -21626, 10, -4 }, { -584, 10, -4 }, { 3139, 10, -4 }, { 4586, 10, -4 }, { 3019, 10, -4 }, { 2925, 10, -4 }, { 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value sval "038C03A500000001" }, { 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 { 1117352, 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 { 55823, 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 17458630042724250698", "10670039 82 18264786385300119198", "11101153 10 18338518539319968266", "11146851 88 18187082893479719800", "11513181 2 18055916486061201710", "11621639 179 18044914807258341893", "12166972 35 17749114383342044206", "12516196 113 18410296891110389635", "12788726 201 17616231604165782257", "13383668 251 18265606775034229891", "13690498 29 17768828467836007902", "13911987 19 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"RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 82, 17, 76, 40, 48, 49, 56, 33, 43, 61, 51, 55, 75, 28, 71, 16, 69, 60, 35, 74, 37, 68, 70, 25, 79, 26, 41, 47, 57, 54, 13, 20, 63, 44, 81, 80, 30, 29, 12, 23, 39, 22, 72, 42, 52, 65, 19, 58, 77, 62, 5, 64, 36, 67, 78, 45, 50, 66, 9, 83, 18, 14, 53, 10, 27, 32, 38, 59, 8, 24, 11, 15, 3, 4, 21, 34, 31, 6, 46, 73, 7, 2 } } } } }, 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 { "46", "1 -0.08", "10 -0.62", "11 -0.57", "12 -0.9", "13 0.37", "14 0.37", "15 0.28", "16 0.28", "17 0.72", "18 0.31", "19 0.41", "2 -0.34", "21 -0.15", "22 -0.14", "23 0.16", "24 -0.15", "25 1.16", "26 0.46", "27 0.41", "28 0.17", "29 0.05", "3 -0.34", "30 -0.11", "31 -0.15", "32 -0.15", "33 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bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 27 } } }