PC-Compounds ::= { { id { id cid 56493872 }, 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 }, element { s, s, f, o, 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, 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, 1, 1, 2, 2, 3, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 32, 32, 32 }, aid2 { 4, 5, 13, 14, 23, 25, 29, 17, 31, 32, 11, 12, 15, 17, 23, 44, 23, 24, 13, 33, 34, 14, 35, 36, 37, 38, 39, 40, 16, 17, 41, 18, 19, 20, 42, 21, 43, 22, 45, 22, 46, 47, 25, 26, 48, 27, 28, 29, 49, 30, 50, 31, 31, 51, 52, 53, 54 }, order { double, double, single, single, 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, double, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 8, top 16, bottom 17, below 41, 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, 53, 54 }, conformers { { x { { -50252, 10, -4 }, { 131, 10, -2 }, { 53504, 10, -4 }, { -53592, 10, -4 }, { -54461, 10, -4 }, { -772, 10, -3 }, { 77163, 10, -4 }, { -34047, 10, -4 }, { -5939, 10, -4 }, { 17414, 10, -4 }, { -48591, 10, -4 }, { -27899, 10, -4 }, { -55896, 10, -4 }, { -32651, 10, -4 }, { -2778, 10, -3 }, { -33087, 10, -4 }, { -1268, 10, -3 }, { -33587, 10, -4 }, { -37471, 10, -4 }, { -38471, 10, -4 }, { -42353, 10, -4 }, { -42852, 10, -4 }, { 7988, 10, -4 }, { 29628, 10, -4 }, { 29304, 10, -4 }, { 41835, 10, -4 }, { 41766, 10, -4 }, { 53774, 10, -4 }, { 53637, 10, -4 }, { 65645, 10, -4 }, { 65576, 10, -4 }, { 88995, 10, -4 }, { -53301, 10, -4 }, { -50694, 10, -4 }, { -29889, 10, -4 }, { -17034, 10, -4 }, { -54329, 10, -4 }, { -66652, 10, -4 }, { -28037, 10, -4 }, { -30172, 10, -4 }, { -30012, 10, -4 }, { -30181, 10, -4 }, { -36977, 10, -4 }, { -11275, 10, -4 }, { -38852, 10, -4 }, { -45708, 10, -4 }, { -46638, 10, -4 }, { 37347, 10, -4 }, { 32598, 10, -4 }, { 54192, 10, -4 }, { 74547, 10, -4 }, { 97246, 10, -4 }, { 91431, 10, -4 }, { 88349, 10, -4 } }, y { { 32429, 10, -4 }, { 728, 10, -4 }, { 1109, 10, -3 }, { 3497, 10, -3 }, { 41509, 10, -4 }, { -5433, 10, -4 }, { 2595, 10, -4 }, { 5656, 10, -4 }, { -2996, 10, -4 }, { -1296, 10, -4 }, { 5406, 10, -4 }, { 18074, 10, -4 }, { 16123, 10, -4 }, { 30351, 10, -4 }, { -5932, 10, -4 }, { -19077, 10, -4 }, { -4856, 10, -4 }, { -30284, 10, -4 }, { -19976, 10, -4 }, { -42387, 10, -4 }, { -3208, 10, -3 }, { -43286, 10, -4 }, { -1377, 10, -4 }, { 564, 10, -4 }, { 1862, 10, -4 }, { 1085, 10, -4 }, { 5915, 10, -4 }, { -3231, 10, -4 }, { 6429, 10, -4 }, { -2714, 10, -4 }, { 2114, 10, -4 }, { -1978, 10, -4 }, { -4055, 10, -4 }, { 6767, 10, -4 }, { 19336, 10, -4 }, { 1817, 10, -3 }, { 14766, 10, -4 }, { 15822, 10, -4 }, { 39454, 10, -4 }, { 29554, 10, -4 }, { -5588, 10, -4 }, { -29719, 10, -4 }, { -11533, 10, -4 }, { -2678, 10, -4 }, { -51115, 10, -4 }, { -32799, 10, -4 }, { -52715, 10, -4 }, { 3499, 10, -4 }, { 9382, 10, -4 }, { -7222, 10, -4 }, { -6261, 10, -4 }, { -87, 10, -3 }, { 4206, 10, -4 }, { -12619, 10, -4 } }, z { { 3189, 10, -4 }, { -32681, 10, -4 }, { 27022, 10, -4 }, { -10687, 10, -4 }, { 13674, 10, -4 }, { 8768, 10, -4 }, { 15805, 10, -4 }, { 1751, 10, -4 }, { -14501, 10, -4 }, { -7274, 10, -4 }, { -579, 10, -4 }, { -3247, 10, -4 }, { 7425, 10, -4 }, { 4432, 10, -4 }, { -4663, 10, -4 }, { 677, 10, -4 }, { -2454, 10, -4 }, { -7614, 10, -4 }, { 13889, 10, -4 }, { -2693, 10, -4 }, { 1881, 10, -3 }, { 10519, 10, -4 }, { -16436, 10, -4 }, { -13451, 10, -4 }, { -27177, 10, -4 }, { -5936, 10, -4 }, { 7149, 10, -4 }, { -11716, 10, -4 }, { 14457, 10, -4 }, { -4408, 10, -4 }, { 8678, 10, -4 }, { 927, 10, -3 }, { 221, 10, -3 }, { -11278, 10, -4 }, { -13972, 10, -4 }, { -1961, 10, -4 }, { 18179, 10, -4 }, { 5428, 10, -4 }, { 477, 10, -4 }, { 15071, 10, -4 }, { -15425, 10, -4 }, { -17919, 10, -4 }, { 20711, 10, -4 }, { -23149, 10, -4 }, { -9144, 10, -4 }, { 29115, 10, -4 }, { 14356, 10, -4 }, { -34214, 10, -4 }, { 11856, 10, -4 }, { -21818, 10, -4 }, { -949, 10, -3 }, { 16383, 10, -4 }, { 564, 10, -4 }, { 6759, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035E073000000001" }, { 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 { 857912, 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 { 50765, 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 { "10074138 170 18336275595876514627", "10319926 262 18412832395352458414", "10930396 42 18200877378925284411", "11062273 23 18338253630370001643", "11135609 201 18056773027315790657", "11135926 11 15141828248608730342", "11331351 85 17531244994868219364", "11443803 9 18260548871697540417", "11545043 162 18341613750240578554", "12596602 18 18115022026296956288", "12788726 201 17900852601482076815", "12988421 55 18118405043277200269", "13103583 49 17822012012563364244", "13402501 40 17774999042738666152", "13540713 5 17677914485134826981", "13583140 156 18060703887872821174", "13911987 19 15841545254232358341", "14395042 24 18114477729866309395", "14844126 61 18337394945874393475", "15021287 119 16443069399797273989", "15131766 46 15577847323975965847", "15183329 4 14418393534678696790", "15188451 53 18189047767138591374", "15320294 125 17822016406600095119", "15324884 4 17630916861643931037", "15326921 28 18044086857337615821", "15328829 1 17530961406603912203", "15484559 13 14067070702580144398", "16114785 44 18201163170628755623", "17349148 13 17604717801435504582", "18470217 77 18200021971578666313", "19246450 95 17096922473794442733", "19304671 126 17269197151475702469", "21033648 29 18131357384292769724", "21133410 221 17916281957327926912", "21304303 282 18335972079317623511", "2132832 1 17970353822136456837", "21424621 283 18055643819856913601", "21814621 53 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"Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62055, 10, -2 }, { 2026, 10, -2 }, { 443, 10, -2 }, { 226, 10, -2 }, { 3786, 10, -2 }, { 118, 10, -2 }, { 98, 10, -2 }, { -396, 10, -2 }, { -1087, 10, -2 }, { -1583, 10, -2 }, { -161, 10, -2 }, { 287, 10, -2 }, { -7, 10, -2 }, { 8, 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 { 1315913, 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 { 3495, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 81, 32, 83, 59, 97, 122, 113, 78, 121, 66, 117, 68, 89, 48, 36, 112, 56, 109, 41, 80, 103, 72, 82, 62, 70, 75, 114, 63, 46, 110, 111, 34, 98, 43, 93, 106, 47, 74, 101, 21, 86, 120, 24, 10, 125, 77, 84, 104, 76, 54, 124, 92, 105, 28, 51, 118, 102, 119, 4, 91, 37, 33, 26, 29, 107, 17, 90, 18, 87, 65, 58, 96, 115, 39, 2, 88, 3, 42, 61, 30, 67, 35, 100, 25, 5, 94, 8, 45, 27, 57, 53, 64, 22, 31, 71, 79, 55, 85, 12, 99, 95, 50, 49, 123, 11, 20, 116, 16, 38, 15, 73, 6, 108, 40, 9, 126, 69, 14, 13, 23, 7, 52, 19, 60, 44 } } } } }, 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 { "42", "1 1.09", "10 -0.57", "11 0.27", "12 0.27", "13 0.11", "14 0.11", "15 0.47", "16 -0.14", "17 0.57", "18 -0.15", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.44", "24 0.17", "25 -0.11", "26 0.05", "27 -0.15", "28 -0.15", "29 0.19", "3 -0.19", "30 -0.15", "31 0.08", "32 0.28", "4 -0.65", "42 0.15", "43 0.15", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "50 0.15", "51 0.15", "6 -0.57", "7 -0.36", "8 -0.81", "9 -0.49" } }, { 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 { 8, 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 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "1 9 donor", "5 2 10 23 24 25 rings", "6 1 8 11 12 13 14 rings", "6 16 18 19 20 21 22 rings", "6 26 27 28 29 30 31 rings" } } }, count { heavy-atom 32, 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 5 } } }