PC-Compounds ::= { { id { id cid 60622718 }, 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 }, element { s, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 30, 31, 31 }, aid2 { 20, 22, 12, 24, 31, 27, 31, 9, 11, 12, 10, 16, 17, 15, 20, 32, 10, 33, 34, 35, 36, 14, 37, 38, 13, 15, 39, 40, 18, 19, 22, 41, 42, 43, 44, 45, 46, 23, 47, 25, 48, 21, 26, 28, 49, 29, 32, 26, 27, 29, 51, 50, 30, 30, 52, 53, 54, 55, 56 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, triple, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 1136, 10, -4 }, { -2076, 10, -3 }, { 3871, 10, -3 }, { 56149, 10, -4 }, { -27262, 10, -4 }, { -51363, 10, -4 }, { -3611, 10, -4 }, { 32042, 10, -4 }, { -31822, 10, -4 }, { -47013, 10, -4 }, { -25644, 10, -4 }, { -24625, 10, -4 }, { -26725, 10, -4 }, { -11953, 10, -4 }, { -15024, 10, -4 }, { -65189, 10, -4 }, { -50091, 10, -4 }, { -1006, 10, -4 }, { -10183, 10, -4 }, { 5558, 10, -4 }, { 18836, 10, -4 }, { -14361, 10, -4 }, { 1171, 10, -3 }, { 3431, 10, -3 }, { 2535, 10, -4 }, { 21468, 10, -4 }, { 44269, 10, -4 }, { 29011, 10, -4 }, { 1348, 10, -3 }, { 41934, 10, -4 }, { 52555, 10, -4 }, { 22929, 10, -4 }, { -28004, 10, -4 }, { -27286, 10, -4 }, { -51249, 10, -4 }, { -50758, 10, -4 }, { -27191, 10, -4 }, { -33501, 10, -4 }, { -28955, 10, -4 }, { -35661, 10, -4 }, { -68372, 10, -4 }, { -72155, 10, -4 }, { -66086, 10, -4 }, { -56067, 10, -4 }, { -53403, 10, -4 }, { -3969, 10, -3 }, { -2344, 10, -4 }, { -18619, 10, -4 }, { -21969, 10, -4 }, { 13749, 10, -4 }, { 3915, 10, -4 }, { 27547, 10, -4 }, { 23331, 10, -4 }, { 49828, 10, -4 }, { 58828, 10, -4 }, { 54539, 10, -4 } }, y { { -40393, 10, -4 }, { 501, 10, -3 }, { 8372, 10, -4 }, { -8253, 10, -4 }, { 7769, 10, -4 }, { -4558, 10, -4 }, { -15409, 10, -4 }, { 26425, 10, -4 }, { 1821, 10, -4 }, { 1149, 10, -4 }, { 22289, 10, -4 }, { 127, 10, -4 }, { -15038, 10, -4 }, { 26333, 10, -4 }, { -22496, 10, -4 }, { -715, 10, -4 }, { -19144, 10, -4 }, { 25055, 10, -4 }, { 31361, 10, -4 }, { -23817, 10, -4 }, { -20109, 10, -4 }, { -36147, 10, -4 }, { 28804, 10, -4 }, { -3858, 10, -4 }, { 35107, 10, -4 }, { -6926, 10, -4 }, { -13351, 10, -4 }, { -29808, 10, -4 }, { 33831, 10, -4 }, { -26436, 10, -4 }, { 5513, 10, -4 }, { 27492, 10, -4 }, { 7818, 10, -4 }, { -8023, 10, -4 }, { -4228, 10, -4 }, { 11438, 10, -4 }, { 26203, 10, -4 }, { 2676, 10, -3 }, { -18532, 10, -4 }, { -17406, 10, -4 }, { -4821, 10, -4 }, { -4205, 10, -4 }, { 10175, 10, -4 }, { -23723, 10, -4 }, { -23368, 10, -4 }, { -2231, 10, -3 }, { 21239, 10, -4 }, { 32407, 10, -4 }, { -43607, 10, -4 }, { 679, 10, -4 }, { 39013, 10, -4 }, { -40108, 10, -4 }, { 36785, 10, -4 }, { -33864, 10, -4 }, { 11909, 10, -4 }, { 7913, 10, -4 } }, z { { 4003, 10, -4 }, { 28605, 10, -4 }, { -11712, 10, -4 }, { -12211, 10, -4 }, { 6525, 10, -4 }, { -19224, 10, -4 }, { 8639, 10, -4 }, { 21681, 10, -4 }, { -5978, 10, -4 }, { -6542, 10, -4 }, { 6263, 10, -4 }, { 17949, 10, -4 }, { 16891, 10, -4 }, { 1613, 10, -4 }, { 11848, 10, -4 }, { -22144, 10, -4 }, { -19031, 10, -4 }, { 10164, 10, -4 }, { -11279, 10, -4 }, { 4393, 10, -4 }, { 128, 10, -4 }, { 9998, 10, -4 }, { 5825, 10, -4 }, { -7675, 10, -4 }, { -15618, 10, -4 }, { -367, 10, -3 }, { -7961, 10, -4 }, { -165, 10, -4 }, { -7066, 10, -4 }, { -426, 10, -3 }, { -14566, 10, -4 }, { 14575, 10, -4 }, { -14333, 10, -4 }, { -7215, 10, -4 }, { 203, 10, -3 }, { -5666, 10, -4 }, { 16396, 10, -4 }, { 61, 10, -4 }, { 27066, 10, -4 }, { 11076, 10, -4 }, { -31792, 10, -4 }, { -14435, 10, -4 }, { -22957, 10, -4 }, { -11062, 10, -4 }, { -2859, 10, -3 }, { -17802, 10, -4 }, { 2025, 10, -3 }, { -18049, 10, -4 }, { 11811, 10, -4 }, { -3674, 10, -4 }, { -25658, 10, -4 }, { 2954, 10, -4 }, { -10597, 10, -4 }, { -4447, 10, -4 }, { -825, 10, -3 }, { -25075, 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 "039D077E00000001" }, { 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 { 73715, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50904, 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 { "10032420 55 18264200327352169388", "11513181 2 18054238622221106110", "12156800 1 15891558787132115504", "12645989 146 18200317594178501214", "13122387 1 18265071273968714690", "13402501 40 18335998470947502240", "13615921 28 17202505371548526072", "13911987 19 18260275131002375167", "14068700 675 17988917843247437201", "14931854 50 18336832996188916582", "15439362 3 18264763432420746869", "17492 54 18259983760547081951", "20764821 26 18119538883844739532", "20775438 99 17982702437271058119", "21344244 246 18197199563901032911", "22182313 1 18191022511791806371", "238918 7 17841135969035614944", "437795 51 18259704498338553679", "463206 1 18271241750625397277", "6371009 1 18116708522278154778", "66674814 147 17977633705777417933" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62486, 10, -2 }, { 1042, 10, -2 }, { 548, 10, -2 }, { 208, 10, -2 }, { 338, 10, -2 }, { 5, 10, -1 }, { -36, 10, -2 }, { -328, 10, -2 }, { 808, 10, -2 }, { -202, 10, -2 }, { -76, 10, -2 }, { 175, 10, -2 }, { 54, 10, -2 }, { 6, 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 { 1335553, 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 { 3512, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 43, 26, 107, 31, 130, 80, 91, 23, 42, 102, 6, 124, 11, 49, 41, 79, 14, 104, 86, 112, 83, 69, 10, 134, 92, 56, 119, 60, 76, 89, 59, 135, 93, 70, 75, 40, 63, 55, 36, 8, 39, 64, 121, 81, 5, 131, 50, 30, 65, 77, 98, 51, 95, 67, 58, 100, 82, 61, 15, 57, 85, 96, 13, 111, 114, 74, 113, 99, 48, 53, 106, 105, 103, 4, 84, 27, 34, 52, 78, 122, 71, 110, 88, 136, 62, 17, 29, 101, 109, 128, 123, 46, 117, 38, 115, 25, 87, 9, 45, 127, 118, 12, 37, 24, 3, 97, 120, 73, 2, 133, 132, 21, 125, 66, 19, 126, 20, 33, 18, 32, 44, 16, 137, 35, 47, 108, 22, 94, 7, 54, 138, 116, 72, 28, 90, 68, 129 } } } } }, 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 -0.08", "10 0.27", "11 0.44", "12 0.57", "13 0.24", "14 -0.14", "15 0.05", "16 0.27", "17 0.27", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.33", "21 0.05", "22 -0.11", "23 0.07", "24 0.08", "25 -0.15", "26 -0.15", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.56", "32 0.48", "4 -0.36", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.81", "7 -0.57", "8 -0.56", "9 0.3" } }, { 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 { 96, 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 6 cation", "1 7 acceptor", "1 8 acceptor", "5 1 7 15 20 22 rings", "5 3 4 24 27 31 rings", "6 14 18 19 23 25 29 rings", "6 21 24 26 27 28 30 rings" } } }, count { heavy-atom 32, 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 1 } } }