PC-Compounds ::= { { id { id cid 69019222 }, 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 }, element { f, f, f, o, 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, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 27, 28, 28, 29, 29, 30, 30, 31, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 26, 26, 26, 19, 24, 31, 34, 32, 35, 8, 10, 11, 13, 15, 27, 33, 12, 14, 17, 18, 15, 16, 36, 37, 38, 19, 39, 40, 20, 41, 21, 42, 22, 43, 20, 44, 23, 45, 23, 46, 26, 25, 28, 27, 29, 30, 33, 47, 31, 48, 32, 49, 32, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 10, bottom 11, below 13, parity any, 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 }, conformers { { x { { -40616, 10, -4 }, { -58031, 10, -4 }, { -56395, 10, -4 }, { 19979, 10, -4 }, { 53559, 10, -4 }, { 55571, 10, -4 }, { 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{ -31107, 10, -4 }, { 21498, 10, -4 }, { 1573, 10, -4 }, { -25235, 10, -4 }, { 1751, 10, -3 }, { 28061, 10, -4 }, { -18874, 10, -4 }, { 23198, 10, -4 }, { 4652, 10, -4 }, { 34978, 10, -4 }, { 16598, 10, -4 }, { 18481, 10, -4 }, { 37227, 10, -4 }, { 42521, 10, -4 }, { -1619, 10, -4 }, { -984, 10, -4 }, { 25855, 10, -4 }, { 37756, 10, -4 }, { -13526, 10, -4 }, { -12891, 10, -4 }, { -19163, 10, -4 }, { 8061, 10, -4 }, { -135, 10, -4 }, { -31902, 10, -4 }, { -13729, 10, -4 }, { 2787, 10, -4 }, { 4901, 10, -4 }, { -21866, 10, -4 }, { -3461, 10, -4 }, { -16861, 10, -4 }, { -10625, 10, -4 }, { 1152, 10, -4 }, { -26398, 10, -4 }, { 15467, 10, -4 }, { 8079, 10, -4 }, { 25912, 10, -4 }, { 9413, 10, -4 }, { 45999, 10, -4 }, { 51769, 10, -4 }, { 2415, 10, -4 }, { 3764, 10, -4 }, { 43369, 10, -4 }, { -18328, 10, -4 }, { -17096, 10, -4 }, { 8852, 10, -4 }, { 15375, 10, -4 }, { -32398, 10, -4 }, { -15297, 10, -4 }, { 5483, 10, -4 }, { 704, 10, -3 }, { -9181, 10, -4 }, { -33362, 10, -4 }, { -30354, 10, -4 }, { -167, 10, -2 } }, z { { 3734, 10, -4 }, { -7654, 10, -4 }, { 13456, 10, -4 }, { 12687, 10, -4 }, { -19899, 10, -4 }, { -1287, 10, -3 }, { -12398, 10, -4 }, { -11942, 10, -4 }, { 22137, 10, -4 }, { -2965, 10, -4 }, { -868, 10, -3 }, { 2523, 10, -4 }, { -26219, 10, -4 }, { 146, 10, -4 }, { -3466, 10, -4 }, { 11484, 10, -4 }, { 3418, 10, -4 }, { -17337, 10, -4 }, { 9254, 10, -4 }, { 14904, 10, -4 }, { 6861, 10, -4 }, { -13894, 10, -4 }, { -1796, 10, -4 }, { 15634, 10, -4 }, { 8286, 10, -4 }, { 1877, 10, -4 }, { 11928, 10, -4 }, { 26161, 10, -4 }, { -2425, 10, -4 }, { 4623, 10, -4 }, { -9556, 10, -4 }, { -6026, 10, -4 }, { 2898, 10, -3 }, { -32849, 10, -4 }, { -8118, 10, -4 }, { -33676, 10, -4 }, { -26523, 10, -4 }, { -28316, 10, -4 }, { -4496, 10, -4 }, { -1156, 10, -4 }, { 1563, 10, -3 }, { 10568, 10, -4 }, { -26729, 10, -4 }, { 21938, 10, -4 }, { 16321, 10, -4 }, { -20754, 10, -4 }, { 32124, 10, -4 }, { -5293, 10, -4 }, { 7244, 10, -4 }, { 37109, 10, -4 }, { -4001, 10, -3 }, { -33003, 10, -4 }, { -35796, 10, -4 }, { -14631, 10, -4 }, { 2088, 10, -4 }, { -8452, 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 "041D265600000001" }, { 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 { 1411574, 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 { 50876, 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 { "10928967 22 18272643562878131630", "114674 6 17755282815303909883", "11488393 25 17274237514972258608", "11513181 2 16537083468153503022", "117089 54 18343585135465555526", "11991303 11 17897154742410010069", "12156800 1 17181154964518416529", "12422481 6 11887689363312277738", "13103583 49 13973671828971627510", "13135754 10 17631469894307193289", "13383661 66 17537744452169197131", "1361 87 18340476786170986255", "13690498 29 18408608049924306887", "13785724 45 18338236098244758251", "13965767 371 11095898054944430496", "14251757 5 18338233739637786833", "14251764 30 18343027717482544070", "14681488 357 18266738176520410899", "14950920 106 14476378513467134831", "15406563 228 18046355128746552534", "16090146 7 17837215878764255345", "17909252 39 18342180007492988728", "19309040 13 15577815128173296132", "20764821 26 17907852912468686339", "20775438 99 17690827278488510771", "20775530 9 18262227945721530467", "21792965 326 14712328284814492974", "21796203 349 16845291666351136314", "22440779 20 16844750641747228624", "23466295 7 18341616971292328161", "3737641 26 18267302208757897241", "42767 28 17167861988844533726", "437795 150 18056214479524720678", 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Scientific Software", release "2019.06.18" }, value fval { 359, 10, 0 } } } } }, data { { urn { label "Conformer", name "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, 41, 37, 46, 44, 45, 25, 19, 27, 18, 8, 38, 7, 36, 23, 34, 30, 15, 39, 12, 22, 31, 43, 24, 40, 33, 6, 47, 42, 2, 35, 26, 16, 32, 3, 11, 10, 28, 29, 9, 4, 21, 5, 17, 20, 13, 14 } } } } }, 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 -0.34", "10 0.36", "11 0.36", "12 0.09", "13 0.5", "14 -0.15", "15 0.3", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.14", "24 0.08", "26 1.16", "27 0.31", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 0.08", "32 0.08", "33 0.16", "34 0.28", "35 0.28", "39 0.15", "4 -0.17", "40 0.06", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "6 -0.36", "7 -0.42", "8 -0.26", "9 -0.62" } }, { 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 { 62, 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 { "10", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 acceptor", "1 9 acceptor", "5 7 8 10 12 15 rings", "6 10 12 14 16 19 20 rings", "6 11 17 18 21 22 23 rings", "6 25 27 29 30 31 32 rings", "6 9 24 25 27 28 33 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }