PC-Compounds ::= { { id { id cid 53364509 }, 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 }, element { f, f, f, o, o, n, 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, h, 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, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 31, 31, 31, 16, 30, 31, 10, 14, 16, 8, 16, 20, 9, 23, 11, 15, 32, 12, 33, 34, 13, 35, 36, 14, 37, 38, 39, 40, 17, 41, 42, 18, 19, 21, 43, 22, 44, 23, 45, 24, 46, 24, 47, 25, 48, 26, 27, 28, 49, 29, 50, 30, 51, 30, 52 }, order { single, single, single, double, 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, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 6, top 11, bottom 15, below 32, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { -85592, 10, -4 }, { -69518, 10, -4 }, { -7674, 10, -3 }, { 22722, 10, -4 }, { -64678, 10, -4 }, { 33339, 10, -4 }, { 10189, 10, -4 }, { 8943, 10, -4 }, { -3723, 10, -4 }, { 4672, 10, -3 }, { 56992, 10, -4 }, { 57021, 10, -4 }, { 42997, 10, -4 }, { 32765, 10, -4 }, { 51156, 10, -4 }, { 22476, 10, -4 }, { 44391, 10, -4 }, { 32218, 10, -4 }, { 50285, 10, -4 }, { -1871, 10, -4 }, { 25939, 10, -4 }, { 44005, 10, -4 }, { -10469, 10, -4 }, { 31832, 10, -4 }, { -24337, 10, -4 }, { -31689, 10, -4 }, { -30543, 10, -4 }, { -45246, 10, -4 }, { -44099, 10, -4 }, { -51451, 10, -4 }, { -74035, 10, -4 }, { 46084, 10, -4 }, { 54546, 10, -4 }, { 6704, 10, -3 }, { 63934, 10, -4 }, { 60595, 10, -4 }, { 40092, 10, -4 }, { 42938, 10, -4 }, { 34412, 10, -4 }, { 22976, 10, -4 }, { 49392, 10, -4 }, { 62003, 10, -4 }, { 27613, 10, -4 }, { 59753, 10, -4 }, { -3057, 10, -4 }, { 16477, 10, -4 }, { 4859, 10, -3 }, { 26945, 10, -4 }, { -27185, 10, -4 }, { -25005, 10, -4 }, { -50845, 10, -4 }, { -4888, 10, -3 } }, y { { -1221, 10, -4 }, { 13449, 10, -4 }, { 2315, 10, -4 }, { 4396, 10, -4 }, { -8836, 10, -4 }, { 1332, 10, -3 }, { 8193, 10, -4 }, { 10101, 10, -4 }, { 8014, 10, -4 }, { 7988, 10, -4 }, { 19186, 10, -4 }, { 29224, 10, -4 }, { 34748, 10, -4 }, { 23627, 10, -4 }, { -2131, 10, -4 }, { 864, 10, -3 }, { -15409, 10, -4 }, { -18006, 10, -4 }, { -25142, 10, -4 }, { 3998, 10, -4 }, { -30334, 10, -4 }, { -3747, 10, -3 }, { 4218, 10, -4 }, { -40066, 10, -4 }, { 868, 10, -4 }, { 3023, 10, -4 }, { -4547, 10, -4 }, { -234, 10, -4 }, { -7804, 10, -4 }, { -5647, 10, -4 }, { 1538, 10, -4 }, { 2716, 10, -4 }, { 24542, 10, -4 }, { 15025, 10, -4 }, { 37419, 10, -4 }, { 24444, 10, -4 }, { 40603, 10, -4 }, { 41598, 10, -4 }, { 18742, 10, -4 }, { 28486, 10, -4 }, { 1507, 10, -4 }, { -3732, 10, -4 }, { -10597, 10, -4 }, { -23236, 10, -4 }, { 1408, 10, -4 }, { -32364, 10, -4 }, { -45047, 10, -4 }, { -49667, 10, -4 }, { 7316, 10, -4 }, { -6346, 10, -4 }, { 1454, 10, -4 }, { -12023, 10, -4 } }, z { { 4536, 10, -4 }, { 2544, 10, -4 }, { -1513, 10, -3 }, { -21269, 10, -4 }, { 787, 10, -4 }, { -231, 10, -3 }, { -3119, 10, -4 }, { 10228, 10, -4 }, { 13592, 10, -4 }, { -5549, 10, -4 }, { -7594, 10, -4 }, { 3877, 10, -4 }, { 6008, 10, -4 }, { 8235, 10, -4 }, { 5057, 10, -4 }, { -9777, 10, -4 }, { 3157, 10, -4 }, { 9453, 10, -4 }, { -4911, 10, -4 }, { -8289, 10, -4 }, { 7681, 10, -4 }, { -6685, 10, -4 }, { 2389, 10, -4 }, { -386, 10, -4 }, { 1965, 10, -4 }, { -9692, 10, -4 }, { 13223, 10, -4 }, { -10091, 10, -4 }, { 12825, 10, -4 }, { 1169, 10, -4 }, { -1926, 10, -4 }, { -15163, 10, -4 }, { -16864, 10, -4 }, { -8962, 10, -4 }, { 1618, 10, -4 }, { 13072, 10, -4 }, { -2809, 10, -4 }, { 1456, 10, -3 }, { 17895, 10, -4 }, { 8353, 10, -4 }, { 1525, 10, -3 }, { 441, 10, -3 }, { 15917, 10, -4 }, { -9894, 10, -4 }, { -18725, 10, -4 }, { 12613, 10, -4 }, { -12972, 10, -4 }, { -1762, 10, -4 }, { -18607, 10, -4 }, { 22407, 10, -4 }, { -19247, 10, -4 }, { 21623, 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 "032E471D00000001" }, { 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 { 853795, 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 { 30449, 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 18261395611747271092", "10411042 1 18050848819984500066", "10835480 77 18334856155992210729", "10951579 204 17241605010138789421", "10952577 141 17317905890796935276", "11181472 205 18201729397420963945", "11443803 9 17059493075936143248", "11719270 70 18410569618108701882", "12107183 9 17839192813518274176", "12128747 34 18189049802910534749", "12788726 201 17346329184309833593", "13533116 47 18413107242767356667", "1361 2 18411137991841875290", "13835254 42 18334010549725423293", "14400156 413 18338785780438645365", "14675020 138 17168413926933753586", "15001296 14 18411976975016671223", "15119646 104 18201159863071460003", "15183329 4 17022907813831215855", "15276724 80 18412545380269706641", "15927050 60 18270114767949732390", "19319366 153 18201152261210980476", "19427546 62 18193276528035813280", "20157964 124 18410292531918823196", "20511986 3 17703218632820003556", "20645477 70 18333730204804054386", "20771845 140 17775279432085410342", "21130935 74 18409733967733926203", "21133410 230 14238604262368948986", "21197605 99 18191594262070712498", "21285901 2 17530962467297395236", "21344244 78 18059000693496677920", "23522609 53 17774461433498214025", "23523787 8 17903397915461560582", "23559900 14 17967541172255059399", "25269216 80 15647923529199168035", "255183 451 17986400980118469214", "3004659 81 18187647972687380843", "34797466 226 17385726919442810589", "3633792 109 18336262350165608305", "4073 2 18264491857079252931", "4093350 32 18335135397300883339", "4098825 35 18336544924633315161", "4144715 1 18187088356335651249", "4149490 64 18335421300616275355", "4340502 62 18337386154191941064", "4403749 210 17905327687048370616", "46194498 28 17676490536098903358", "4874694 18 18336538421767986115", "5309563 4 18123754154408615862", "57359948 33 17530966865101157686", "6025842 7 18411419527522120862", "70251023 43 18266179431750915906", "8988823 20 18413388735250932204" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58448, 10, -2 }, { 1975, 10, -2 }, { 373, 10, -2 }, { 126, 10, -2 }, { 4282, 10, -2 }, { 239, 10, -2 }, { -16, 10, -2 }, { -193, 10, -2 }, { -154, 10, -2 }, { -1053, 10, -2 }, { 35, 10, -2 }, { 28, 10, -2 }, { -8, 10, -2 }, { 69, 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 { 1266771, 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 { 3197, 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, 11, 42, 134, 70, 109, 33, 122, 104, 79, 142, 61, 50, 127, 120, 25, 71, 36, 60, 96, 78, 91, 99, 105, 117, 102, 73, 31, 52, 92, 19, 94, 69, 47, 143, 135, 64, 140, 7, 77, 4, 141, 45, 76, 126, 44, 101, 80, 93, 116, 30, 111, 124, 113, 54, 87, 118, 107, 68, 40, 6, 88, 62, 98, 74, 24, 110, 121, 145, 89, 55, 43, 65, 75, 133, 103, 38, 130, 39, 12, 18, 106, 56, 125, 49, 28, 138, 21, 86, 85, 15, 5, 59, 37, 144, 35, 20, 72, 128, 112, 26, 129, 14, 29, 17, 58, 84, 10, 97, 27, 137, 100, 81, 136, 48, 57, 83, 16, 34, 67, 46, 95, 53, 132, 123, 51, 131, 114, 13, 32, 2, 82, 9, 41, 139, 90, 63, 3, 8, 115, 119, 66, 22, 23, 108 } } } } }, 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 { "38", "1 -0.34", "10 0.3", "14 0.3", "15 0.14", "16 0.64", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.34", "20 -0.3", "21 -0.15", "22 -0.15", "23 0.17", "24 -0.15", "25 0.05", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 0.08", "31 1.3", "4 -0.57", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "6 -0.66", "7 0.56", "8 -0.42", "9 -0.23" } }, { 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 { "6", "1 4 acceptor", "1 5 acceptor", "5 7 8 9 20 23 rings", "6 17 18 19 21 22 24 rings", "6 25 26 27 28 29 30 rings", "6 6 10 11 12 13 14 rings" } } }, count { heavy-atom 31, 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 1 } } }