PC-Compounds ::= { { id { id cid 71300672 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19 }, aid2 { 11, 16, 19, 17, 19, 5, 6, 7, 8, 20, 21, 9, 22, 23, 10, 11, 24, 9, 25, 26, 27, 28, 12, 29, 30, 13, 31, 32, 33, 14, 15, 16, 34, 18, 35, 17, 18, 36, 37, 38 }, 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, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 10, bottom 11, below 24, 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 }, conformers { { x { { -1131, 10, -3 }, { 33552, 10, -4 }, { 4524, 10, -3 }, { -27974, 10, -4 }, { -37941, 10, -4 }, { -23366, 10, -4 }, { -1709, 10, -3 }, { -45834, 10, -4 }, { -36268, 10, -4 }, { -22713, 10, -4 }, { -7639, 10, -4 }, { -11799, 10, -4 }, { 6446, 10, -4 }, { 12771, 10, -4 }, { 13265, 10, -4 }, { 2583, 10, -3 }, { 32505, 10, -4 }, { 26488, 10, -4 }, { 45838, 10, -4 }, { -44653, 10, -4 }, { -3332, 10, -3 }, { -16613, 10, -4 }, { -18386, 10, -4 }, { -12122, 10, -4 }, { -4925, 10, -3 }, { -54665, 10, -4 }, { -40432, 10, -4 }, { -34639, 10, -4 }, { -29796, 10, -4 }, { -28094, 10, -4 }, { -4576, 10, -4 }, { -16247, 10, -4 }, { -6444, 10, -4 }, { 8026, 10, -4 }, { 8333, 10, -4 }, { 31777, 10, -4 }, { 53904, 10, -4 }, { 48151, 10, -4 } }, y { { -4983, 10, -4 }, { -6252, 10, -4 }, { 8766, 10, -4 }, { 1673, 10, -4 }, { -279, 10, -4 }, { 15456, 10, -4 }, { -7956, 10, -4 }, { 12725, 10, -4 }, { 23059, 10, -4 }, { -22187, 10, -4 }, { -4643, 10, -4 }, { -32798, 10, -4 }, { -86, 10, -3 }, { -6045, 10, -4 }, { 7903, 10, -4 }, { -2252, 10, -4 }, { 6325, 10, -4 }, { 11583, 10, -4 }, { 765, 10, -4 }, { -8707, 10, -4 }, { -1559, 10, -4 }, { 16529, 10, -4 }, { 19439, 10, -4 }, { -6977, 10, -4 }, { 1559, 10, -3 }, { 11785, 10, -4 }, { 27092, 10, -4 }, { 31434, 10, -4 }, { -24441, 10, -4 }, { -23372, 10, -4 }, { -31783, 10, -4 }, { -42775, 10, -4 }, { -32271, 10, -4 }, { -13004, 10, -4 }, { 11987, 10, -4 }, { 18347, 10, -4 }, { -6577, 10, -4 }, { 7313, 10, -4 } }, z { { -22175, 10, -4 }, { 16669, 10, -4 }, { 1883, 10, -4 }, { 272, 10, -4 }, { 10797, 10, -4 }, { 1915, 10, -4 }, { 1071, 10, -4 }, { 10479, 10, -4 }, { 4608, 10, -4 }, { -234, 10, -4 }, { -10438, 10, -4 }, { 51, 10, -3 }, { -7465, 10, -4 }, { 386, 10, -3 }, { -1609, 10, -3 }, { 6201, 10, -4 }, { -2241, 10, -4 }, { -13489, 10, -4 }, { 13867, 10, -4 }, { 8884, 10, -4 }, { 20671, 10, -4 }, { 10504, 10, -4 }, { -6982, 10, -4 }, { 1077, 10, -3 }, { 20477, 10, -4 }, { 4049, 10, -4 }, { -4697, 10, -4 }, { 11468, 10, -4 }, { 7811, 10, -4 }, { -9726, 10, -4 }, { -7643, 10, -4 }, { -253, 10, -4 }, { 10038, 10, -4 }, { 10658, 10, -4 }, { -24878, 10, -4 }, { -20106, 10, -4 }, { 12786, 10, -4 }, { 22347, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043FF64000000001" }, { 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 { 423228, 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 { 40751, 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 { "10498660 4 17060055896286120145", "11543360 7 11959721660061443073", "11725454 13 17417802916246002419", "11796584 16 12180935690763334288", "12077114 3 17632573876884751484", "12173636 292 18412259562426328015", "12251169 10 18113339716880378924", "12500047 106 18272087205936346962", "12553582 1 17095515206643208738", "12633257 1 18412543223377946721", "12730499 353 15913055304839043213", "12788726 201 17975430314530342475", "12892183 10 17676497107557251353", "13004483 165 17838892995058469303", "13103583 49 16443639982324740161", "13538477 17 18335425724147110013", "13544653 18 13479146708654908773", "13583140 156 17561075956131023514", "13764800 53 17846227673701463771", "13965767 371 17757003202846173665", "14178342 30 18409443726249111058", "14739800 52 18196932399771754952", "15209294 21 18408038515896615264", "15238133 3 18412553085045098160", "15375358 24 16559030484748123464", "15375462 189 17385718110786451192", "15527383 91 16732988604434795420", "15842332 3 17896892155823416374", "1813 80 16877949274588268206", "18186145 218 16200160854493569541", "19433438 48 17896023477445117626", "19862831 5 12319735843313116281", "20388580 30 8429724186435275459", "20871999 31 10231753358499324673", "212916 134 18343016662399741483", "21524375 3 18130227052116547911", "21731228 192 18411704244861815763", "231179 274 16630525142091824680", "23382010 3 14404888160276281853", "23402539 116 18200306741006640407", "23493267 7 18200329791504929798", "23503953 91 18333725840864100248", "23557571 272 17631743775681101413", "23559900 14 18129681711244405478", "23598291 2 17968946417140912774", "23622692 88 18113901541578736079", "25 1 15482676749195698708", "27216 239 17489300940664898089", "4028521 119 15841550751932863577", "495365 180 17346321436389570694", "5352402 22 15936416615077098168", "58807428 26 18335991857125212251", "6992083 37 18040713692542551727", "7097593 13 18187080650578292066", "7615 1 18115306829134596476" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36842, 10, -2 }, { 856, 10, -2 }, { 225, 10, -2 }, { 152, 10, -2 }, { 22, 10, -1 }, { 153, 10, -2 }, { 37, 10, -2 }, { -395, 10, -2 }, { -432, 10, -2 }, { -253, 10, -2 }, { -5, 10, -2 }, { 79, 10, -2 }, { -1, 10, -1 }, { -104, 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 { 789724, 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 { 2061, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 37, 11, 40, 9, 31, 8, 36, 22, 20, 14, 23, 2, 34, 12, 39, 17, 7, 16, 38, 18, 25, 21, 19, 24, 13, 15, 4, 35, 29, 10, 27, 6, 30, 33, 28, 26, 32, 3, 5 } } } } }, 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 { "18", "1 -0.57", "11 0.42", "13 0.09", "14 -0.15", "15 -0.15", "16 0.08", "17 0.08", "18 -0.15", "19 0.56", "2 -0.36", "3 -0.36", "34 0.15", "35 0.15", "36 0.15", "4 -0.81", "5 0.27", "6 0.27", "7 0.33" } }, { 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 { 56, 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 1 acceptor", "1 12 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "5 2 3 16 17 19 rings", "5 4 5 6 8 9 rings", "6 13 14 15 16 17 18 rings" } } }, count { heavy-atom 19, 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 2 } } }