PC-Compounds ::= { { id { id cid 56840724 }, 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 }, element { f, f, f, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 15, 15, 16, 16, 16, 17, 17, 17, 19, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 26, 26, 27 }, aid2 { 25, 25, 25, 14, 13, 18, 7, 18, 39, 20, 40, 9, 10, 16, 17, 13, 28, 29, 14, 30, 31, 12, 13, 14, 15, 19, 32, 18, 20, 33, 34, 35, 36, 37, 38, 21, 22, 23, 24, 25, 26, 41, 42, 43, 44, 27, 45, 27, 46, 47 }, order { single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 11, top 15, bottom 19, below 32, parity clockwise, 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 }, conformers { { x { { -35893, 10, -4 }, { -15445, 10, -4 }, { -29422, 10, -4 }, { 6305, 10, -4 }, { 19375, 10, -4 }, { 3141, 10, -4 }, { -9948, 10, -4 }, { 38321, 10, -4 }, { 35926, 10, -4 }, { 296, 10, -2 }, { 1148, 10, -3 }, { -3292, 10, -4 }, { 21342, 10, -4 }, { 1504, 10, -3 }, { -4744, 10, -4 }, { 35104, 10, -4 }, { 53141, 10, -4 }, { 731, 10, -3 }, { -11042, 10, -4 }, { -14723, 10, -4 }, { -21521, 10, -4 }, { -7521, 10, -4 }, { -29147, 10, -4 }, { -28478, 10, -4 }, { -25472, 10, -4 }, { -14478, 10, -4 }, { -24958, 10, -4 }, { 4113, 10, -3 }, { 40383, 10, -4 }, { 33057, 10, -4 }, { 30168, 10, -4 }, { -6957, 10, -4 }, { 36976, 10, -4 }, { 41371, 10, -4 }, { 24668, 10, -4 }, { 55187, 10, -4 }, { 56006, 10, -4 }, { 59675, 10, -4 }, { 8899, 10, -4 }, { -15996, 10, -4 }, { 602, 10, -4 }, { -35288, 10, -4 }, { -32267, 10, -4 }, { -31404, 10, -4 }, { -36673, 10, -4 }, { -11737, 10, -4 }, { -30374, 10, -4 } }, y { { 23023, 10, -4 }, { 19289, 10, -4 }, { 2796, 10, -4 }, { 21938, 10, -4 }, { -22104, 10, -4 }, { -39759, 10, -4 }, { -40115, 10, -4 }, { 10287, 10, -4 }, { -4761, 10, -4 }, { 18163, 10, -4 }, { 49, 10, -4 }, { -3714, 10, -4 }, { -8743, 10, -4 }, { 14036, 10, -4 }, { -18396, 10, -4 }, { 14316, 10, -4 }, { 13493, 10, -4 }, { -26748, 10, -4 }, { 396, 10, -3 }, { -27478, 10, -4 }, { 12478, 10, -4 }, { 2369, 10, -4 }, { -25236, 10, -4 }, { 19404, 10, -4 }, { 14343, 10, -4 }, { 9297, 10, -4 }, { 17814, 10, -4 }, { -10376, 10, -4 }, { -7954, 10, -4 }, { 16714, 10, -4 }, { 28887, 10, -4 }, { -1619, 10, -4 }, { 24995, 10, -4 }, { 8765, 10, -4 }, { 12398, 10, -4 }, { 2417, 10, -3 }, { 1087, 10, -3 }, { 7918, 10, -4 }, { -47965, 10, -4 }, { -47904, 10, -4 }, { -4204, 10, -4 }, { -31984, 10, -4 }, { -15092, 10, -4 }, { -27127, 10, -4 }, { 26091, 10, -4 }, { 806, 10, -3 }, { 23206, 10, -4 } }, z { { -1304, 10, -3 }, { -1942, 10, -3 }, { -17703, 10, -4 }, { -12291, 10, -4 }, { 1375, 10, -4 }, { 2672, 10, -4 }, { -43, 10, -4 }, { 752, 10, -4 }, { -1459, 10, -4 }, { -9087, 10, -4 }, { -4605, 10, -4 }, { -4458, 10, -4 }, { -1673, 10, -4 }, { -8701, 10, -4 }, { -2699, 10, -4 }, { 15295, 10, -4 }, { -1908, 10, -4 }, { 708, 10, -4 }, { 6187, 10, -4 }, { -2995, 10, -4 }, { 2693, 10, -4 }, { 19589, 10, -4 }, { -5702, 10, -4 }, { 126, 10, -2 }, { -11589, 10, -4 }, { 29498, 10, -4 }, { 26004, 10, -4 }, { 6421, 10, -4 }, { -10979, 10, -4 }, { -19398, 10, -4 }, { -6854, 10, -4 }, { -14548, 10, -4 }, { 16903, 10, -4 }, { 22369, 10, -4 }, { 17971, 10, -4 }, { -526, 10, -4 }, { -12156, 10, -4 }, { 4897, 10, -4 }, { 4005, 10, -4 }, { 2156, 10, -4 }, { 22568, 10, -4 }, { 36, 10, -3 }, { -3177, 10, -4 }, { -16239, 10, -4 }, { 10119, 10, -4 }, { 39934, 10, -4 }, { 33721, 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 "0363521400000001" }, { 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 { 862066, 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 { 47501, 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 { "10165383 225 17833878994254162292", "11370993 70 18338781369163145588", "11582403 64 16880159288237642045", "11640471 11 17486781774626227209", "11725454 13 17096911482972411037", "121448 382 18201428194751704985", "12156800 1 17615640380004724131", "12160290 23 18122365702623259742", "12173636 292 18200890490790311545", "12422481 6 18190204385036157267", "12788726 201 17838921547551854560", "13140716 1 18337397019937363514", "13583140 156 16660359307669550412", "14142880 1 18340497745695779841", "14787075 74 17918275368235413657", "14955137 171 17265004708726268219", "16752209 62 18193265511027727414", "16945 1 18047744086023804662", "17138139 8 17843088581263722879", "18219364 16 18263657168602474104", "19765921 60 17773887401980198193", "19930381 70 17974839571874723525", "20510252 161 18198339765679621490", "20600515 1 17619925288366425902", "20642791 239 16601268524444896191", "20775438 99 15752568731981576430", "21033648 29 18411415082068401016", "21330990 113 16613343378543073649", "21756936 100 17631752490523381040", "22907989 373 18125446564279446580", "23419403 2 17270586212264205745", "23558518 356 18200050511246483950", "23559900 14 18272940428040767100", "238 59 17974561395131942711", "2748010 2 18262534593106054118", "283562 15 18125160682930384786", "3027735 51 18340768259731789686", "350125 39 18339655494040451890", "35225 105 17339612340974855377", "3886686 26 18122874643964704810", "4340502 62 18128840589692756801", "460360 51 18334303054794788734", "469060 322 18189063160438069147", "474 4 18127416639691560025", "495365 180 18120641449147173180", "57527295 17 16524975045287746471", "57527585 21 16772120360759661736", "59755656 520 18200894906195864096", "81228 2 18123207949883542778" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51301, 10, -2 }, { 643, 10, -2 }, { 399, 10, -2 }, { 194, 10, -2 }, { 708, 10, -2 }, { 426, 10, -2 }, { -83, 10, -2 }, { -363, 10, -2 }, { 36, 10, -2 }, { -255, 10, -2 }, { -16, 10, -2 }, { -166, 10, -2 }, { -178, 10, -2 }, { -5, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 113793, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2774, 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, 2 } } } } }, 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 { "30", "1 -0.34", "10 0.06", "11 -0.12", "12 0.42", "13 0.03", "14 0.49", "15 -0.12", "18 0.49", "19 -0.14", "2 -0.34", "20 -0.04", "21 -0.14", "22 -0.15", "23 0.14", "24 -0.15", "25 1.16", "26 -0.15", "27 -0.15", "3 -0.34", "39 0.4", "4 -0.57", "40 0.4", "41 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.62", "6 -0.45", "7 -0.5", "9 0.14" } }, { 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 { 32, 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 4 acceptor", "1 6 donor", "1 7 donor", "3 5 6 18 cation", "3 8 16 17 hydrophobe", "5 6 7 15 18 20 rings", "6 19 21 22 24 26 27 rings", "6 5 11 12 13 15 18 rings", "6 8 9 10 11 13 14 rings" } } }, count { heavy-atom 27, 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 34 } } }