PC-Compounds ::= { { id { id cid 60602296 }, 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, 63, 64, 65, 66, 67 }, element { s, 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 23, 23, 23, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 25, 27, 22, 30, 33, 31, 34, 8, 9, 14, 21, 22, 55, 24, 25, 10, 35, 36, 11, 37, 38, 12, 39, 40, 13, 41, 42, 13, 43, 44, 45, 46, 15, 47, 48, 16, 17, 19, 49, 20, 50, 19, 20, 21, 51, 52, 53, 54, 23, 24, 56, 57, 27, 26, 28, 29, 58, 30, 59, 32, 60, 31, 32, 61, 62, 63, 64, 65, 66, 67 }, order { single, single, double, 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, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 26543, 10, -4 }, { 56433, 10, -4 }, { -23119, 10, -4 }, { -34426, 10, -4 }, { -25399, 10, -4 }, { 40401, 10, -4 }, { 26433, 10, -4 }, { -23641, 10, -4 }, { -3914, 10, -3 }, { -31925, 10, -4 }, { -4827, 10, -3 }, { -46703, 10, -4 }, { -54935, 10, -4 }, { -16154, 10, -4 }, { -1958, 10, -4 }, { 125, 10, -3 }, { 7989, 10, -4 }, { 24352, 10, -4 }, { 14405, 10, -4 }, { 21143, 10, -4 }, { 38414, 10, -4 }, { 49342, 10, -4 }, { 49335, 10, -4 }, { 39031, 10, -4 }, { 19013, 10, -4 }, { 5222, 10, -4 }, { 40991, 10, -4 }, { -2426, 10, -4 }, { -455, 10, -4 }, { -1575, 10, -3 }, { -21426, 10, -4 }, { -13779, 10, -4 }, { -16565, 10, -4 }, { -44226, 10, -4 }, { -13184, 10, -4 }, { -25598, 10, -4 }, { -4329, 10, -3 }, { -39057, 10, -4 }, { -27989, 10, -4 }, { -3059, 10, -3 }, { -42675, 10, -4 }, { -56218, 10, -4 }, { -51077, 10, -4 }, { -47803, 10, -4 }, { -64197, 10, -4 }, { -58088, 10, -4 }, { -16983, 10, -4 }, { -18609, 10, -4 }, { -6382, 10, -4 }, { 5632, 10, -4 }, { 1678, 10, -3 }, { 2879, 10, -3 }, { 41045, 10, -4 }, { 45449, 10, -4 }, { 35018, 10, -4 }, { 59354, 10, -4 }, { 47765, 10, -4 }, { 49909, 10, -4 }, { 2408, 10, -4 }, { 5002, 10, -4 }, { -18128, 10, -4 }, { -23932, 10, -4 }, { -8366, 10, -4 }, { -13333, 10, -4 }, { -53983, 10, -4 }, { -44581, 10, -4 }, { -42096, 10, -4 } }, y { { -32078, 10, -4 }, { 9843, 10, -4 }, { -18005, 10, -4 }, { -39874, 10, -4 }, { 28907, 10, -4 }, { 12303, 10, -4 }, { -18807, 10, -4 }, { 18164, 10, -4 }, { 3403, 10, -3 }, { 5518, 10, -4 }, { 24612, 10, -4 }, { 7335, 10, -4 }, { 13578, 10, -4 }, { 39881, 10, -4 }, { 36441, 10, -4 }, { 33109, 10, -4 }, { 36596, 10, -4 }, { 30088, 10, -4 }, { 29935, 10, -4 }, { 33418, 10, -4 }, { 26699, 10, -4 }, { 5192, 10, -4 }, { -9467, 10, -4 }, { -17594, 10, -4 }, { -26228, 10, -4 }, { -2972, 10, -3 }, { -2409, 10, -3 }, { -22124, 10, -4 }, { -40693, 10, -4 }, { -25501, 10, -4 }, { -36473, 10, -4 }, { -44068, 10, -4 }, { -696, 10, -3 }, { -33965, 10, -4 }, { 14849, 10, -4 }, { 21852, 10, -4 }, { 36454, 10, -4 }, { 43416, 10, -4 }, { -2325, 10, -4 }, { 1887, 10, -4 }, { 2013, 10, -3 }, { 30522, 10, -4 }, { -2456, 10, -4 }, { 13307, 10, -4 }, { 17491, 10, -4 }, { 5686, 10, -4 }, { 4296, 10, -3 }, { 4882, 10, -3 }, { 32989, 10, -4 }, { 39156, 10, -4 }, { 27359, 10, -4 }, { 3355, 10, -3 }, { 31436, 10, -4 }, { 30596, 10, -4 }, { 7609, 10, -4 }, { -13459, 10, -4 }, { -10491, 10, -4 }, { -24528, 10, -4 }, { -13659, 10, -4 }, { -47173, 10, -4 }, { -52666, 10, -4 }, { -2067, 10, -4 }, { -10261, 10, -4 }, { 517, 10, -4 }, { -3818, 10, -3 }, { -23142, 10, -4 }, { -36196, 10, -4 } }, z { { 18079, 10, -4 }, { 682, 10, -3 }, { -18551, 10, -4 }, { -5646, 10, -4 }, { 2975, 10, -4 }, { -9757, 10, -4 }, { -4105, 10, -4 }, { 12822, 10, -4 }, { 2082, 10, -4 }, { 10357, 10, -4 }, { -5762, 10, -4 }, { 13572, 10, -4 }, { 2383, 10, -4 }, { 6047, 10, -4 }, { 2398, 10, -4 }, { -10762, 10, -4 }, { 12177, 10, -4 }, { -4366, 10, -4 }, { -14144, 10, -4 }, { 8794, 10, -4 }, { -7993, 10, -4 }, { -2066, 10, -4 }, { -5956, 10, -4 }, { 1429, 10, -4 }, { 3811, 10, -4 }, { 1346, 10, -4 }, { 13436, 10, -4 }, { -7507, 10, -4 }, { 7823, 10, -4 }, { -9886, 10, -4 }, { -3409, 10, -4 }, { 5446, 10, -4 }, { -24756, 10, -4 }, { 2868, 10, -4 }, { 1271, 10, -3 }, { 22982, 10, -4 }, { 11944, 10, -4 }, { -3618, 10, -4 }, { 16953, 10, -4 }, { 122, 10, -4 }, { -14084, 10, -4 }, { -10499, 10, -4 }, { 15894, 10, -4 }, { 22711, 10, -4 }, { 6783, 10, -4 }, { -4565, 10, -4 }, { 16558, 10, -4 }, { 144, 10, -4 }, { -18499, 10, -4 }, { 22471, 10, -4 }, { -24432, 10, -4 }, { 16515, 10, -4 }, { -17525, 10, -4 }, { -55, 10, -3 }, { -16983, 10, -4 }, { -3947, 10, -4 }, { -16764, 10, -4 }, { 19527, 10, -4 }, { -12272, 10, -4 }, { 14613, 10, -4 }, { 10474, 10, -4 }, { -31212, 10, -4 }, { -31225, 10, -4 }, { -17433, 10, -4 }, { 303, 10, -4 }, { 1313, 10, -4 }, { 13371, 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 "039CB7B800000001" }, { 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 { 933295, 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 { 50752, 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 { "10675989 125 17546725314769193041", "1100329 8 18411420604904862575", "12925494 130 17689717880336409171", "1361 2 18266178318700583361", "14040221 15 17264950172218391143", "14117953 113 17906732496976052821", "15001296 14 18409166640522917300", "15264996 142 17975718111683083194", "15264996 151 18261108617204302283", "15320467 1 18266462014064284793", "15351339 4 18193547002899211003", "161222 619 17833867917907988297", "17627616 140 18337110167676863649", "20764821 26 18119542173990271648", "21133410 62 18188480264735653365", "325973 47 16969146423374537122", "338550 245 18264777734001932784", "354706 109 17977078194439081688", "437795 70 18055106313294470478", "4403749 210 17686321094418735312", "463206 1 18341335564929657656", "5047190 2 18269280221892247867", "9831354 38 17626624463287000359", "9896288 288 17263843586752350216", "9961470 85 18341314665692538168" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 671, 10, 0 }, { 104, 10, -1 }, { 821, 10, -2 }, { 154, 10, -2 }, { 66, 10, -2 }, { 201, 10, -2 }, { 32, 10, -2 }, { -233, 10, -2 }, { -138, 10, -2 }, { -233, 10, -2 }, { -68, 10, -2 }, { -15, 10, -2 }, { 19, 10, -2 }, { -21, 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 { 1407276, 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 { 3806, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 30, 25, 92, 70, 53, 23, 57, 98, 26, 36, 79, 51, 31, 45, 93, 74, 90, 66, 27, 91, 131, 8, 115, 121, 7, 64, 120, 16, 100, 76, 24, 54, 41, 118, 71, 13, 2, 32, 61, 94, 97, 48, 3, 4, 22, 65, 34, 107, 128, 124, 101, 29, 72, 43, 110, 104, 50, 58, 44, 99, 86, 116, 109, 35, 123, 56, 105, 87, 37, 88, 95, 127, 103, 11, 21, 83, 73, 6, 69, 67, 49, 20, 63, 82, 17, 14, 12, 122, 40, 130, 102, 80, 28, 19, 18, 39, 114, 9, 117, 129, 52, 68, 132, 62, 78, 106, 125, 33, 111, 126, 15, 96, 42, 55, 113, 89, 108, 38, 84, 134, 60, 81, 85, 59, 119, 46, 10, 133, 77, 47, 112, 75, 5 } } } } }, 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 { "39", "1 -0.08", "14 0.41", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.44", "22 0.57", "23 0.24", "24 0.05", "25 0.33", "26 0.05", "27 -0.11", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.08", "31 0.08", "32 -0.15", "33 0.28", "34 0.28", "4 -0.36", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "55 0.37", "58 0.15", "59 0.15", "6 -0.73", "60 0.15", "61 0.15", "7 -0.57", "8 0.27", "9 0.27" } }, { 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 { 114, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "1 7 acceptor", "5 1 7 24 25 27 rings", "6 15 16 17 18 19 20 rings", "6 26 28 29 30 31 32 rings", "7 5 8 9 10 11 12 13 rings" } } }, count { heavy-atom 34, 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 2 } } }