PC-Compounds ::= { { id { id cid 60186259 }, 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, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 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, 14, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 29 }, aid2 { 15, 51, 16, 22, 7, 8, 12, 11, 13, 22, 16, 25, 26, 9, 11, 30, 10, 13, 31, 10, 15, 32, 16, 33, 34, 35, 14, 36, 37, 21, 17, 18, 38, 39, 40, 19, 41, 42, 20, 43, 44, 20, 45, 46, 47, 48, 24, 49, 23, 24, 27, 50, 52, 53, 54, 55, 56, 57, 28, 58, 29, 59, 60, 61, 62 }, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 11, bottom 9, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 10, bottom 13, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 10, bottom 15, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 9, bottom 16, below 33, parity clockwise, type tetrahedral }, planar { left 27, ltop 23, lbottom 58, right 28, rtop 29, rbottom 59, parity same, type planar } }, 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 { { 12914, 10, -4 }, { -16729, 10, -4 }, { -26468, 10, -4 }, { 17332, 10, -4 }, { -10185, 10, -4 }, { -5329, 10, -4 }, { 10689, 10, -4 }, { 7516, 10, -4 }, { 6584, 10, -4 }, { 597, 10, -3 }, { -178, 10, -3 }, { 21954, 10, -4 }, { -5558, 10, -4 }, { 32882, 10, -4 }, { 16835, 10, -4 }, { -6393, 10, -4 }, { 45459, 10, -4 }, { 3826, 10, -3 }, { 56196, 10, -4 }, { 5162, 10, -3 }, { -12572, 10, -4 }, { -22251, 10, -4 }, { -30103, 10, -4 }, { -2506, 10, -3 }, { 7121, 10, -4 }, { -16562, 10, -4 }, { -42685, 10, -4 }, { -54243, 10, -4 }, { -55415, 10, -4 }, { 17454, 10, -4 }, { 11795, 10, -4 }, { -305, 10, -3 }, { 14826, 10, -4 }, { -8059, 10, -4 }, { 1249, 10, -4 }, { 13878, 10, -4 }, { 26132, 10, -4 }, { 29146, 10, -4 }, { 26891, 10, -4 }, { 17174, 10, -4 }, { 44317, 10, -4 }, { 48234, 10, -4 }, { 39923, 10, -4 }, { 31457, 10, -4 }, { 57009, 10, -4 }, { 66017, 10, -4 }, { 58939, 10, -4 }, { 5037, 10, -3 }, { -9197, 10, -4 }, { -30167, 10, -4 }, { 19508, 10, -4 }, { 13916, 10, -4 }, { 11789, 10, -4 }, { 5151, 10, -4 }, { -18904, 10, -4 }, { -25392, 10, -4 }, { -1377, 10, -3 }, { -42607, 10, -4 }, { -63338, 10, -4 }, { -55577, 10, -4 }, { -64912, 10, -4 }, { -4761, 10, -3 } }, y { { -39931, 10, -4 }, { -24203, 10, -4 }, { 19476, 10, -4 }, { 1099, 10, -4 }, { 8559, 10, -4 }, { -3154, 10, -3 }, { -2273, 10, -4 }, { -3316, 10, -4 }, { -16979, 10, -4 }, { -17917, 10, -4 }, { 6448, 10, -4 }, { 14797, 10, -4 }, { 4421, 10, -4 }, { 15876, 10, -4 }, { -26843, 10, -4 }, { -24791, 10, -4 }, { 8024, 10, -4 }, { 30056, 10, -4 }, { 13931, 10, -4 }, { 28157, 10, -4 }, { 7281, 10, -4 }, { 15569, 10, -4 }, { 18371, 10, -4 }, { 14328, 10, -4 }, { -3198, 10, -3 }, { -38639, 10, -4 }, { 2535, 10, -3 }, { 20139, 10, -4 }, { 653, 10, -3 }, { -1475, 10, -4 }, { -2954, 10, -4 }, { -19228, 10, -4 }, { -23509, 10, -4 }, { 221, 10, -3 }, { 16418, 10, -4 }, { 21837, 10, -4 }, { 18122, 10, -4 }, { 12469, 10, -4 }, { -24939, 10, -4 }, { -26198, 10, -4 }, { -2746, 10, -4 }, { 9608, 10, -4 }, { 34771, 10, -4 }, { 36463, 10, -4 }, { 8089, 10, -4 }, { 13813, 10, -4 }, { 35631, 10, -4 }, { 29253, 10, -4 }, { 4195, 10, -4 }, { 16232, 10, -4 }, { -46045, 10, -4 }, { -3907, 10, -3 }, { -22142, 10, -4 }, { -35345, 10, -4 }, { -34057, 10, -4 }, { -38124, 10, -4 }, { -49117, 10, -4 }, { 35152, 10, -4 }, { 26003, 10, -4 }, { 7208, 10, -4 }, { 2072, 10, -4 }, { -469, 10, -4 } }, z { { 18505, 10, -4 }, { 2877, 10, -4 }, { 22051, 10, -4 }, { 6469, 10, -4 }, { 9528, 10, -4 }, { -16003, 10, -4 }, { 1912, 10, -3 }, { -3571, 10, -4 }, { 1655, 10, -3 }, { 1147, 10, -4 }, { 21412, 10, -4 }, { 5097, 10, -4 }, { -2962, 10, -4 }, { -5392, 10, -4 }, { 22169, 10, -4 }, { -3836, 10, -4 }, { -1807, 10, -4 }, { -7039, 10, -4 }, { -10886, 10, -4 }, { -14157, 10, -4 }, { -14031, 10, -4 }, { 11155, 10, -4 }, { -139, 10, -3 }, { -13144, 10, -4 }, { -2363, 10, -3 }, { -21988, 10, -4 }, { -58, 10, -3 }, { -4815, 10, -4 }, { -10849, 10, -4 }, { 27704, 10, -4 }, { -13639, 10, -4 }, { 21269, 10, -4 }, { -2111, 10, -4 }, { 29348, 10, -4 }, { 24872, 10, -4 }, { 2776, 10, -4 }, { 14698, 10, -4 }, { -15144, 10, -4 }, { 18264, 10, -4 }, { 33094, 10, -4 }, { -3395, 10, -4 }, { 8689, 10, -4 }, { 2726, 10, -4 }, { -12735, 10, -4 }, { -20126, 10, -4 }, { -6055, 10, -4 }, { -10929, 10, -4 }, { -24991, 10, -4 }, { -23866, 10, -4 }, { -2254, 10, -3 }, { 22203, 10, -4 }, { -18811, 10, -4 }, { -24178, 10, -4 }, { -33857, 10, -4 }, { -3164, 10, -3 }, { -15567, 10, -4 }, { -23415, 10, -4 }, { 4097, 10, -4 }, { -386, 10, -3 }, { -21769, 10, -4 }, { -7682, 10, -4 }, { -775, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03965E9300000001" }, { 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 { 836083, 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 { 45676, 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 { "10759866 29 18335127683909053443", "11045515 52 17406558485975767230", "11421498 54 17917157078800311833", "11445158 3 18046325453835946206", "11488393 25 18197513839084332811", "11763715 3 16819124070815003394", "12788726 201 17905316682961849474", "13134695 92 17464814576111924562", "13150687 139 18412268324433873580", "13681431 1 17690846661838454176", "14863182 85 17343480233971771463", "15664445 248 17619073828221619902", "16114785 44 18046918357191560784", "1813 80 17477480911441249378", "20739085 24 17765138484947360482", "21304303 282 18047174522078788160", "21304303 94 17917428679361768247", "21344244 181 17703799127751512639", "21344244 246 18128825140342316118", "21524375 3 18409452487934688400", "22620623 9 17914050056186302854", "22907989 373 17913497006433549476", "23419403 2 17546221442069920418", "23558518 356 17974003148584877100", "23559900 14 17698713711001900493", "25147074 1 18116409583958644002", "283562 15 17972596864290675322", "3729539 64 17901410921740276142", "394222 165 18335134241875488065", "4409770 3 18058458770832893975", "46194498 28 18049724014882543405", "484985 159 16770740422780491718", "59755656 520 18410570708197244412", "6669772 16 18334584499616843262", "81228 2 17833546074175095664" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56426, 10, -2 }, { 899, 10, -2 }, { 48, 10, -1 }, { 228, 10, -2 }, { 105, 10, -2 }, { 481, 10, -2 }, { -48, 10, -2 }, { -1193, 10, -2 }, { 428, 10, -2 }, { 24, 10, -2 }, { 14, 10, -1 }, { 15, 10, -2 }, { 171, 10, -2 }, { -239, 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 { 1199693, 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 { 3148, 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, 9, 2, 3, 8, 6, 4, 5, 12, 10, 11, 13, 7 } } } } }, 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 { "28", "1 -0.68", "10 0.06", "11 0.3", "12 0.27", "13 -0.03", "15 0.28", "16 0.57", "2 -0.57", "21 -0.15", "22 0.62", "23 0.01", "24 -0.15", "25 0.3", "26 0.3", "27 -0.15", "28 -0.29", "29 0.14", "3 -0.57", "4 -0.81", "49 0.15", "5 -0.47", "50 0.15", "51 0.4", "58 0.15", "59 0.15", "6 -0.66", "7 0.27", "8 0.41" } }, { 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 { 78, 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 { "9", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 29 hydrophobe", "1 3 acceptor", "1 4 cation", "5 14 17 18 19 20 rings", "6 5 13 21 22 23 24 rings", "8 4 5 7 8 9 10 11 13 rings" } } }, count { heavy-atom 29, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }