PC-Compounds ::= { { id { id cid 70143883 }, 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 }, element { s, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 26, 27, 15, 33, 11, 12, 13, 8, 14, 15, 33, 59, 60, 8, 9, 10, 34, 11, 35, 12, 36, 37, 13, 38, 39, 40, 41, 42, 43, 44, 45, 16, 17, 18, 19, 46, 20, 47, 21, 22, 23, 48, 23, 49, 24, 50, 25, 51, 52, 26, 53, 26, 54, 28, 29, 30, 33, 31, 55, 32, 56, 32, 57, 58 }, order { single, single, double, 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, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 5, top 11, bottom 7, below 35, parity counterclockwise, 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, 57, 58, 59, 60 }, conformers { { x { { 38722, 10, -4 }, { -27838, 10, -4 }, { 68128, 10, -4 }, { -54946, 10, -4 }, { -2561, 10, -3 }, { 50055, 10, -4 }, { -49915, 10, -4 }, { -37878, 10, -4 }, { -53496, 10, -4 }, { -61865, 10, -4 }, { -40884, 10, -4 }, { -56979, 10, -4 }, { -63937, 10, -4 }, { -17587, 10, -4 }, { -21029, 10, -4 }, { -14982, 10, -4 }, { -12552, 10, -4 }, { -6451, 10, -4 }, { -7342, 10, -4 }, { -491, 10, -3 }, { 1798, 10, -4 }, { -916, 10, -4 }, { -2307, 10, -4 }, { 15579, 10, -4 }, { 12865, 10, -4 }, { 21114, 10, -4 }, { 44753, 10, -4 }, { 53266, 10, -4 }, { 40712, 10, -4 }, { 57742, 10, -4 }, { 45186, 10, -4 }, { 53699, 10, -4 }, { 57807, 10, -4 }, { -47957, 10, -4 }, { -36748, 10, -4 }, { -45729, 10, -4 }, { -62351, 10, -4 }, { -70916, 10, -4 }, { -6006, 10, -3 }, { -39337, 10, -4 }, { -34212, 10, -4 }, { -51077, 10, -4 }, { -67419, 10, -4 }, { -74379, 10, -4 }, { -62312, 10, -4 }, { -18921, 10, -4 }, { -14382, 10, -4 }, { -5326, 10, -4 }, { -958, 10, -4 }, { -2384, 10, -4 }, { -7235, 10, -4 }, { 3651, 10, -4 }, { 21781, 10, -4 }, { 16999, 10, -4 }, { 34141, 10, -4 }, { 64382, 10, -4 }, { 42047, 10, -4 }, { 57182, 10, -4 }, { 41575, 10, -4 }, { 52696, 10, -4 } }, y { { -1653, 10, -3 }, { -19068, 10, -4 }, { -20174, 10, -4 }, { -15696, 10, -4 }, { 1795, 10, -4 }, { -20051, 10, -4 }, { 635, 10, -3 }, { 2072, 10, -4 }, { -5068, 10, -4 }, { 8104, 10, -4 }, { -116, 10, -2 }, { -17699, 10, -4 }, { -4888, 10, -4 }, { 14012, 10, -4 }, { -9974, 10, -4 }, { 1971, 10, -3 }, { 19952, 10, -4 }, { -11572, 10, -4 }, { 31347, 10, -4 }, { 31588, 10, -4 }, { -12046, 10, -4 }, { -12609, 10, -4 }, { 37285, 10, -4 }, { -13559, 10, -4 }, { -14123, 10, -4 }, { -14598, 10, -4 }, { -1621, 10, -4 }, { -2004, 10, -4 }, { 10647, 10, -4 }, { 988, 10, -3 }, { 22531, 10, -4 }, { 22147, 10, -4 }, { -14539, 10, -4 }, { 15621, 10, -4 }, { 9397, 10, -4 }, { -6762, 10, -4 }, { -2098, 10, -4 }, { 10502, 10, -4 }, { 16454, 10, -4 }, { -1063, 10, -3 }, { -19819, 10, -4 }, { -26254, 10, -4 }, { -20531, 10, -4 }, { -8143, 10, -4 }, { -3037, 10, -4 }, { 15243, 10, -4 }, { 15573, 10, -4 }, { 3579, 10, -3 }, { 36193, 10, -4 }, { -11355, 10, -4 }, { -12222, 10, -4 }, { 46339, 10, -4 }, { -13975, 10, -4 }, { -14901, 10, -4 }, { 11243, 10, -4 }, { 9731, 10, -4 }, { 32083, 10, -4 }, { 31401, 10, -4 }, { -15585, 10, -4 }, { -28791, 10, -4 } }, z { { 12801, 10, -4 }, { 10925, 10, -4 }, { -7965, 10, -4 }, { -12249, 10, -4 }, { -425, 10, -4 }, { -22078, 10, -4 }, { 627, 10, -4 }, { -8006, 10, -4 }, { 10307, 10, -4 }, { -8897, 10, -4 }, { -14479, 10, -4 }, { 2266, 10, -4 }, { -16867, 10, -4 }, { 501, 10, -4 }, { 62, 10, -2 }, { 12962, 10, -4 }, { -11072, 10, -4 }, { 781, 10, -3 }, { 13853, 10, -4 }, { -10182, 10, -4 }, { -3429, 10, -4 }, { 20571, 10, -4 }, { 2281, 10, -4 }, { -1907, 10, -4 }, { 22094, 10, -4 }, { 10855, 10, -4 }, { 5014, 10, -4 }, { -6028, 10, -4 }, { 10282, 10, -4 }, { -11801, 10, -4 }, { 451, 10, -3 }, { -6532, 10, -4 }, { -11944, 10, -4 }, { 6118, 10, -4 }, { -16105, 10, -4 }, { 17771, 10, -4 }, { 16089, 10, -4 }, { -3189, 10, -4 }, { -1577, 10, -3 }, { -2532, 10, -3 }, { -11768, 10, -4 }, { 573, 10, -3 }, { 4135, 10, -4 }, { -16013, 10, -4 }, { -2756, 10, -3 }, { 22055, 10, -4 }, { -20849, 10, -4 }, { 23556, 10, -4 }, { -1919, 10, -3 }, { -13439, 10, -4 }, { 29407, 10, -4 }, { 2974, 10, -4 }, { -10819, 10, -4 }, { 3212, 10, -3 }, { 18925, 10, -4 }, { -20407, 10, -4 }, { 8617, 10, -4 }, { -11025, 10, -4 }, { -25421, 10, -4 }, { -26501, 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 "042E4F8B00000001" }, { 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 { 1380528, 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 { 40597, 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 { "10670039 82 18187933812067886150", "10692045 39 10665216030345582672", "10906281 52 18410299086513586315", "11135609 187 18190176978286306148", "11578080 2 17169804736403090437", "11828532 37 18261401108471712930", "12107698 1 18411699847200160470", "12166972 35 17967538982064442508", "12645989 146 18270409278821709798", "12788726 201 18264482901908683363", "13533116 47 17749944458565413858", "1361 2 18200591539929270244", "13782708 43 16271918342250440271", "14251764 30 17275378815798179111", "14347332 77 18269834208053769302", "14787075 74 18259978288700750769", "14840074 17 18342738550435301221", "14910302 57 17560791105215033566", "14931854 50 18334866030549526252", "14955137 171 18200316644995028835", "15021287 119 13254503258975336283", "15183329 4 17561367292041084550", "16067689 134 18120093879952479637", "16067689 302 18120380015094559611", "16994733 274 15574985114862585389", "21304303 64 17675927573777921269", "221357 26 18413393116682102340", "23559900 14 18261393411653019452", "23576562 1 18262786502477186495", "34797466 226 18341055202317756470", "4173938 77 17313968375567740972", "46194498 28 18202005400666783750", "5265222 85 17181943679128117052", "53794403 172 17678466483396858188", "6669772 16 17976813512763554648" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 65629, 10, -2 }, { 1634, 10, -2 }, { 339, 10, -2 }, { 18, 10, -1 }, { 205, 10, -2 }, { 294, 10, -2 }, { 7, 10, -2 }, { -492, 10, -2 }, { -802, 10, -2 }, { 149, 10, -2 }, { 33, 10, -2 }, { 42, 10, -2 }, { -56, 10, -2 }, { 29, 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 { 1425558, 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 { 3593, 10, -1 } } } } }, 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, 110, 34, 142, 43, 85, 152, 105, 101, 32, 51, 74, 91, 40, 36, 151, 61, 42, 44, 141, 131, 148, 64, 118, 27, 71, 117, 69, 122, 52, 89, 146, 99, 135, 46, 55, 139, 120, 144, 103, 78, 70, 47, 100, 145, 83, 77, 33, 72, 150, 10, 30, 87, 98, 149, 153, 115, 38, 19, 126, 112, 37, 106, 35, 133, 57, 26, 6, 128, 107, 58, 138, 79, 130, 114, 21, 23, 28, 88, 39, 68, 121, 53, 86, 94, 147, 60, 7, 97, 129, 31, 109, 9, 119, 50, 96, 65, 137, 80, 67, 63, 111, 20, 136, 93, 116, 134, 54, 41, 92, 75, 29, 81, 4, 25, 24, 132, 22, 108, 56, 95, 45, 82, 66, 73, 123, 140, 127, 48, 62, 18, 90, 15, 125, 5, 113, 76, 8, 59, 102, 2, 124, 11, 143, 104, 16, 14, 12, 84, 49, 17, 3, 13 } } } } }, 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 { "45", "1 -0.2", "11 0.27", "12 0.27", "13 0.27", "14 0.12", "15 0.54", "16 -0.15", "17 -0.15", "18 0.09", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.1", "27 0.1", "28 0.09", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.54", "4 -0.81", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.48", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.37", "6 -0.8", "60 0.37", "8 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 { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 donor", "6 14 16 17 19 20 23 rings", "6 18 21 22 24 25 26 rings", "6 27 28 29 30 31 32 rings", "8 4 7 8 9 10 11 12 13 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }