PC-Compounds ::= { { id { id cid 69924484 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 21, 30, 6, 12, 41, 7, 13, 42, 13, 17, 16, 26, 27, 8, 9, 31, 10, 11, 32, 10, 33, 34, 11, 35, 36, 37, 38, 39, 40, 14, 43, 44, 15, 19, 20, 16, 45, 18, 18, 22, 23, 21, 46, 24, 47, 25, 28, 48, 29, 49, 25, 50, 51, 52, 53, 54, 55, 56, 57, 29, 58, 59, 60, 61, 62 }, order { single, single, single, single, single, 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, double, single, double, single, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -65826, 10, -4 }, { -32146, 10, -4 }, { 15338, 10, -4 }, { 33704, 10, -4 }, { 48001, 10, -4 }, { -19958, 10, -4 }, { 9514, 10, -4 }, { -1298, 10, -3 }, { -10644, 10, -4 }, { 43, 10, -4 }, { 247, 10, -3 }, { -41475, 10, -4 }, { 27163, 10, -4 }, { -54113, 10, -4 }, { 3154, 10, -3 }, { 43403, 10, -4 }, { 45213, 10, -4 }, { 50496, 10, -4 }, { -54118, 10, -4 }, { -65819, 10, -4 }, { -65826, 10, -4 }, { 52264, 10, -4 }, { 62537, 10, -4 }, { -77528, 10, -4 }, { -77532, 10, -4 }, { 43981, 10, -4 }, { 56822, 10, -4 }, { 64236, 10, -4 }, { 69381, 10, -4 }, { -78143, 10, -4 }, { -22528, 10, -4 }, { 17516, 10, -4 }, { -19568, 10, -4 }, { -10918, 10, -4 }, { -8429, 10, -4 }, { -1536, 10, -3 }, { -2417, 10, -4 }, { 5007, 10, -4 }, { 8989, 10, -4 }, { 217, 10, -4 }, { -36642, 10, -4 }, { 9231, 10, -4 }, { -37118, 10, -4 }, { -44038, 10, -4 }, { 25958, 10, -4 }, { -45026, 10, -4 }, { -65959, 10, -4 }, { 48441, 10, -4 }, { 66845, 10, -4 }, { -86637, 10, -4 }, { -86968, 10, -4 }, { 46764, 10, -4 }, { 48708, 10, -4 }, { 33115, 10, -4 }, { 61843, 10, -4 }, { 51151, 10, -4 }, { 64637, 10, -4 }, { 6951, 10, -3 }, { 78684, 10, -4 }, { -7632, 10, -3 }, { -85878, 10, -4 }, { -81399, 10, -4 } }, y { { 28695, 10, -4 }, { -10985, 10, -4 }, { -10219, 10, -4 }, { -1159, 10, -3 }, { 24404, 10, -4 }, { -18913, 10, -4 }, { -22572, 10, -4 }, { -20446, 10, -4 }, { -12444, 10, -4 }, { -28367, 10, -4 }, { -20212, 10, -4 }, { -13641, 10, -4 }, { -4933, 10, -4 }, { -5573, 10, -4 }, { 6915, 10, -4 }, { 12264, 10, -4 }, { -6376, 10, -4 }, { 569, 10, -3 }, { 7989, 10, -4 }, { -11663, 10, -4 }, { 15464, 10, -4 }, { -12903, 10, -4 }, { 10844, 10, -4 }, { -4188, 10, -4 }, { 9376, 10, -4 }, { 37077, 10, -4 }, { 24238, 10, -4 }, { -778, 10, -3 }, { 4109, 10, -4 }, { 35739, 10, -4 }, { -29049, 10, -4 }, { -29946, 10, -4 }, { -25657, 10, -4 }, { -10593, 10, -4 }, { -2088, 10, -4 }, { -11993, 10, -4 }, { -38705, 10, -4 }, { -28805, 10, -4 }, { -15, 10, -1 }, { -29974, 10, -4 }, { -13433, 10, -4 }, { -3834, 10, -4 }, { -11245, 10, -4 }, { -24313, 10, -4 }, { 1191, 10, -3 }, { 12789, 10, -4 }, { -22215, 10, -4 }, { -22233, 10, -4 }, { 20105, 10, -4 }, { -8938, 10, -4 }, { 14584, 10, -4 }, { 45499, 10, -4 }, { 386, 10, -2 }, { 37472, 10, -4 }, { 3387, 10, -3 }, { 22027, 10, -4 }, { 16641, 10, -4 }, { -13103, 10, -4 }, { 8117, 10, -4 }, { 46116, 10, -4 }, { 31804, 10, -4 }, { 35942, 10, -4 } }, z { { 864, 10, -3 }, { -6012, 10, -4 }, { -11001, 10, -4 }, { 3624, 10, -4 }, { -12552, 10, -4 }, { -4424, 10, -4 }, { -6136, 10, -4 }, { -17974, 10, -4 }, { 5883, 10, -4 }, { -16673, 10, -4 }, { 7255, 10, -4 }, { 483, 10, -3 }, { -6168, 10, -4 }, { 3455, 10, -4 }, { -1173, 10, -3 }, { -6916, 10, -4 }, { 8276, 10, -4 }, { 3225, 10, -4 }, { 6715, 10, -4 }, { -1072, 10, -4 }, { 5448, 10, -4 }, { 1835, 10, -3 }, { 8315, 10, -4 }, { -2337, 10, -4 }, { 921, 10, -4 }, { -6843, 10, -4 }, { -24022, 10, -4 }, { 23412, 10, -4 }, { 1839, 10, -3 }, { 7122, 10, -4 }, { -1037, 10, -4 }, { -4672, 10, -4 }, { -25038, 10, -4 }, { -22342, 10, -4 }, { 2988, 10, -4 }, { 15761, 10, -4 }, { -1392, 10, -3 }, { -26445, 10, -4 }, { 14356, 10, -4 }, { 11748, 10, -4 }, { -1484, 10, -3 }, { -15992, 10, -4 }, { 146, 10, -2 }, { 5156, 10, -4 }, { -19595, 10, -4 }, { 10256, 10, -4 }, { -3668, 10, -4 }, { 22452, 10, -4 }, { 4597, 10, -4 }, { -5867, 10, -4 }, { -297, 10, -4 }, { -13268, 10, -4 }, { 2914, 10, -4 }, { -5507, 10, -4 }, { -2542, 10, -3 }, { -33124, 10, -4 }, { -22909, 10, -4 }, { 31273, 10, -4 }, { 22297, 10, -4 }, { 10104, 10, -4 }, { 13804, 10, -4 }, { -3333, 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 "042AF68400000001" }, { 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 { 1113565, 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 { 50778, 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 { "10280341 67 18200303313675953681", "10939801 23 18337112383912494692", "11475781 23 16917068884417813206", "117089 54 12686188732577669456", "12107183 9 18187637020990495554", "12342043 65 15286179698435433298", "12975358 362 18053965969745973113", "13167372 99 18408603656162070611", "13673619 4 14924217206159039166", "14123256 34 12107790692214532043", "14294032 229 18059280024556772263", "14347424 109 17749384893235579640", "14420673 8 11097860684165062595", "15183329 4 18340777013333886249", "15238133 3 18271804687894279194", "15352257 5 9727633904230280297", "15392192 104 16081665489751277003", "15419008 145 18187634761478982096", "15475509 35 14852425711499472496", "19053607 189 18272375230886013489", "19302320 297 18335428958622260137", "19304144 158 18130784522113887551", "20058555 10 18411987949459718837", "20715895 44 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}, value fvec { { 59159, 10, -2 }, { 2522, 10, -2 }, { 36, 10, -1 }, { 18, 10, -1 }, { 311, 10, -1 }, { 29, 10, -1 }, { 13, 10, -2 }, { 1861, 10, -2 }, { -9, 10, 0 }, { 161, 10, -2 }, { 104, 10, -2 }, { -385, 10, -2 }, { -4, 10, -2 }, { -433, 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 { 1264532, 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 { 3267, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 151, 125, 126, 56, 92, 138, 89, 96, 86, 136, 37, 135, 97, 85, 131, 78, 52, 46, 121, 113, 65, 148, 123, 114, 54, 117, 82, 105, 24, 45, 48, 76, 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0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.84", "50 0.15", "51 0.15", "58 0.15", "59 0.15", "6 0.27", "7 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 { 82, 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 1 acceptor", "1 2 cation", "1 2 donor", "1 3 donor", "1 5 cation", "3 3 4 13 cation", "6 14 19 20 21 24 25 rings", "6 17 18 22 23 28 29 rings", "6 4 13 15 16 17 18 rings", "6 6 7 8 9 10 11 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 } } }