PC-Compounds ::= { { id { id cid 69096381 }, 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 }, element { f, f, f, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 22, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 21, 21, 21, 23, 12, 15, 30, 12, 19, 8, 16, 37, 26, 23, 42, 43, 11, 13, 14, 12, 23, 19, 21, 24, 25, 18, 20, 17, 18, 22, 26, 31, 32, 22, 33, 34, 27, 35, 28, 36, 38, 29, 39, 29, 40, 41 }, order { single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -39432, 10, -4 }, { -25667, 10, -4 }, { -35021, 10, -4 }, { -1135, 10, -3 }, { 15509, 10, -4 }, { 583, 10, -3 }, { 54053, 10, -4 }, { 67388, 10, -4 }, { -685, 10, -3 }, { -1904, 10, -3 }, { -7912, 10, -4 }, { 4185, 10, -4 }, { -17747, 10, -4 }, { -31998, 10, -4 }, { 29288, 10, -4 }, { 46971, 10, -4 }, { 56555, 10, -4 }, { 33241, 10, -4 }, { -5209, 10, -4 }, { 38701, 10, -4 }, { -29236, 10, -4 }, { 52427, 10, -4 }, { -8914, 10, -4 }, { -35762, 10, -4 }, { -40676, 10, -4 }, { 68871, 10, -4 }, { -48205, 10, -4 }, { -53118, 10, -4 }, { -56883, 10, -4 }, { 13634, 10, -4 }, { 26116, 10, -4 }, { -3459, 10, -4 }, { 35481, 10, -4 }, { 59655, 10, -4 }, { -29118, 10, -4 }, { -37895, 10, -4 }, { 50391, 10, -4 }, { 78866, 10, -4 }, { -51137, 10, -4 }, { -59875, 10, -4 }, { -6657, 10, -3 }, { -4788, 10, -4 }, { -7365, 10, -4 } }, y { { 2172, 10, -3 }, { 37342, 10, -4 }, { 24443, 10, -4 }, { -2909, 10, -3 }, { -9316, 10, -4 }, { 12179, 10, -4 }, { 1227, 10, -3 }, { 11252, 10, -4 }, { -26186, 10, -4 }, { 1265, 10, -4 }, { -6977, 10, -4 }, { -1082, 10, -4 }, { 14959, 10, -4 }, { -433, 10, -3 }, { -7035, 10, -4 }, { 4128, 10, -4 }, { -275, 10, -3 }, { 2258, 10, -4 }, { 19873, 10, -4 }, { -14079, 10, -4 }, { 24392, 10, -4 }, { -12053, 10, -4 }, { -21409, 10, -4 }, { -5498, 10, -4 }, { -8534, 10, -4 }, { 2106, 10, -4 }, { -1087, 10, -3 }, { -13906, 10, -4 }, { -15074, 10, -4 }, { -17966, 10, -4 }, { 7754, 10, -4 }, { 30443, 10, -4 }, { -2127, 10, -3 }, { -17587, 10, -4 }, { -2266, 10, -4 }, { -7695, 10, -4 }, { 18757, 10, -4 }, { -655, 10, -4 }, { -11779, 10, -4 }, { -1718, 10, -3 }, { -19257, 10, -4 }, { -20002, 10, -4 }, { -36113, 10, -4 } }, z { { -11092, 10, -4 }, { -4828, 10, -4 }, { 9967, 10, -4 }, { -10155, 10, -4 }, { -7407, 10, -4 }, { -8163, 10, -4 }, { 14627, 10, -4 }, { 13348, 10, -4 }, { 12143, 10, -4 }, { -1546, 10, -4 }, { -2807, 10, -4 }, { -6102, 10, -4 }, { -3589, 10, -4 }, { 1888, 10, -4 }, { -5217, 10, -4 }, { 6205, 10, -4 }, { -1155, 10, -4 }, { 446, 10, -3 }, { -6848, 10, -4 }, { -12746, 10, -4 }, { -2405, 10, -4 }, { -10838, 10, -4 }, { -731, 10, -4 }, { 15269, 10, -4 }, { -819, 10, -3 }, { 3739, 10, -4 }, { 18571, 10, -4 }, { -4889, 10, -4 }, { 8492, 10, -4 }, { -12408, 10, -4 }, { 10518, 10, -4 }, { -8581, 10, -4 }, { -20248, 10, -4 }, { -16754, 10, -4 }, { 23248, 10, -4 }, { -18669, 10, -4 }, { 21483, 10, -4 }, { 688, 10, -4 }, { 28988, 10, -4 }, { -12736, 10, -4 }, { 11062, 10, -4 }, { 19924, 10, -4 }, { 14172, 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 "041E53BD00000001" }, { 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 { 958907, 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 { 50838, 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 { "10 15 18337946896648243288", "10319926 262 18337099061540549450", "10930396 42 18044916090719820216", "11315181 36 17240204352320140180", "11497681 19 17274814813430415959", "11578080 2 17916028954474404209", "12035758 1 18337124470024130483", "12236239 1 16587740950021971150", "12403259 415 18201445740136136438", "12596602 18 17095524041353916008", "13073987 5 18335416829924208074", "13140716 1 18119536689132535075", "13402501 40 18272366486590827888", "13540713 4 18195820561328707687", "13782708 43 18270971133442673014", "15183329 4 8574443014873996956", "15361156 5 18266185114003399542", "16087824 20 18264489487429184157", "17349148 13 17676218973759011775", "17844677 252 18271811198811654740", "17980427 23 17749403541661975741", "19489759 90 17821726130776134071", "200 152 14201397192469230470", "21033648 29 18201990011060704832", "21236236 1 18410294675281492893", "21792934 111 18409732889702266649", "21792961 116 18202012006769680870", "22182313 1 18268727012623869975", "23569914 2 16626545888782991496", "23576562 1 12391215116279715123", "23845131 108 17548993156186230137", "2747138 104 18335717077675670027", "283562 15 18409728431362449155", "3009799 131 18260255366058335399", "3383291 50 18115029713687699259", "350125 39 18411425020390238325", "392239 28 18261962941554049275", "469060 322 17458067036439921645", "497634 4 16702015405135590431", "5104073 3 18338517413869862050", "7226269 152 18187081801640401763" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54421, 10, -2 }, { 152, 10, -1 }, { 282, 10, -2 }, { 133, 10, -2 }, { 1851, 10, -2 }, { 153, 10, -2 }, { 37, 10, -2 }, { -95, 10, -2 }, { 454, 10, -2 }, { -33, 10, -1 }, { -42, 10, -2 }, { -11, 10, -2 }, { -18, 10, -2 }, { 188, 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 { 1223727, 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 { 2877, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 23, 9, 13, 17, 22, 16, 5, 11, 24, 4, 15, 27, 8, 7, 10, 12, 6, 28, 14, 20, 3, 18, 2, 19, 21, 26, 25 } } } } }, 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 { "40", "1 -0.34", "11 0.09", "12 0.41", "13 -0.14", "15 0.1", "16 -0.15", "18 -0.15", "19 0.16", "2 -0.34", "20 -0.15", "21 1.16", "22 -0.15", "23 0.54", "24 -0.15", "25 -0.15", "26 0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 0.4", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.27", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.37", "43 0.37", "5 -0.6", "6 -0.62", "7 0.3", "8 -0.71", "9 -0.8" } }, { 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 { 5, 10, 0 } }, { 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 4 acceptor", "1 5 donor", "1 7 donor", "1 8 acceptor", "1 9 donor", "3 5 6 12 cation", "5 7 8 16 17 26 rings", "6 14 24 25 27 28 29 rings", "6 15 16 17 18 20 22 rings", "6 6 10 11 12 13 19 rings" } } }, count { heavy-atom 29, 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 16 } } }