PC-Compounds ::= { { id { id cid 198693 }, 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 { f, f, f, f, f, f, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 29, 30, 31 }, aid2 { 32, 32, 32, 33, 33, 33, 15, 18, 21, 54, 21, 11, 12, 13, 14, 34, 35, 15, 36, 37, 16, 38, 39, 17, 40, 41, 42, 43, 17, 21, 45, 19, 20, 44, 22, 24, 23, 25, 28, 46, 29, 47, 30, 48, 31, 49, 28, 30, 32, 29, 31, 33, 50, 51, 52, 53 }, order { 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, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, double, 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 }, conformers { { x { { -72907, 10, -4 }, { -71737, 10, -4 }, { -67472, 10, -4 }, { 1659, 10, -4 }, { 1512, 10, -3 }, { -5913, 10, -4 }, { -1036, 10, -4 }, { 60587, 10, -4 }, { 74522, 10, -4 }, { 33797, 10, -4 }, { 40216, 10, -4 }, { 20294, 10, -4 }, { 41957, 10, -4 }, { 538, 10, -2 }, { 11922, 10, -4 }, { 56449, 10, -4 }, { 61937, 10, -4 }, { -9387, 10, -4 }, { -24061, 10, -4 }, { -6278, 10, -4 }, { 64965, 10, -4 }, { -32852, 10, -4 }, { -6784, 10, -4 }, { -28769, 10, -4 }, { -2904, 10, -4 }, { -51055, 10, -4 }, { -544, 10, -4 }, { -46349, 10, -4 }, { -3917, 10, -4 }, { -42266, 10, -4 }, { -38, 10, -4 }, { -65489, 10, -4 }, { 2533, 10, -4 }, { 33974, 10, -4 }, { 4155, 10, -3 }, { 15196, 10, -4 }, { 20294, 10, -4 }, { 41281, 10, -4 }, { 38085, 10, -4 }, { 52284, 10, -4 }, { 59453, 10, -4 }, { 11121, 10, -4 }, { 16502, 10, -4 }, { -7082, 10, -4 }, { 72389, 10, -4 }, { -2933, 10, -3 }, { -9394, 10, -4 }, { -22105, 10, -4 }, { -2515, 10, -4 }, { -53042, 10, -4 }, { -4362, 10, -4 }, { -45844, 10, -4 }, { 2567, 10, -4 }, { 66055, 10, -4 } }, y { { 16781, 10, -4 }, { 9562, 10, -4 }, { 3043, 10, -3 }, { -58396, 10, -4 }, { -5313, 10, -3 }, { -56776, 10, -4 }, { 13261, 10, -4 }, { -6683, 10, -4 }, { 2639, 10, -4 }, { 2517, 10, -3 }, { 37107, 10, -4 }, { 23455, 10, -4 }, { 13142, 10, -4 }, { 3963, 10, -3 }, { 14799, 10, -4 }, { 15039, 10, -4 }, { 27126, 10, -4 }, { 5236, 10, -4 }, { 8509, 10, -4 }, { -943, 10, -3 }, { 325, 10, -3 }, { 7963, 10, -4 }, { -18326, 10, -4 }, { 12064, 10, -4 }, { -14038, 10, -4 }, { 14527, 10, -4 }, { -36438, 10, -4 }, { 10971, 10, -4 }, { -3183, 10, -3 }, { 15073, 10, -4 }, { -27542, 10, -4 }, { 17733, 10, -4 }, { -50874, 10, -4 }, { 45984, 10, -4 }, { 36005, 10, -4 }, { 33159, 10, -4 }, { 19415, 10, -4 }, { 10179, 10, -4 }, { 4877, 10, -4 }, { 44102, 10, -4 }, { 46852, 10, -4 }, { 19658, 10, -4 }, { 4955, 10, -4 }, { 7768, 10, -4 }, { 28312, 10, -4 }, { 5201, 10, -4 }, { -14872, 10, -4 }, { 12493, 10, -4 }, { -7307, 10, -4 }, { 10485, 10, -4 }, { -38605, 10, -4 }, { 17817, 10, -4 }, { -31043, 10, -4 }, { -14784, 10, -4 } }, z { { -9718, 10, -4 }, { 10701, 10, -4 }, { 6313, 10, -4 }, { -8953, 10, -4 }, { 7218, 10, -4 }, { 11367, 10, -4 }, { 2365, 10, -4 }, { 6124, 10, -4 }, { -9431, 10, -4 }, { 683, 10, -4 }, { 6345, 10, -4 }, { 6008, 10, -4 }, { 3228, 10, -4 }, { -376, 10, -4 }, { -3274, 10, -4 }, { -23, 10, -3 }, { -2059, 10, -4 }, { -5869, 10, -4 }, { -389, 10, -3 }, { -3706, 10, -4 }, { -1899, 10, -4 }, { -14706, 10, -4 }, { -14438, 10, -4 }, { 875, 10, -3 }, { 902, 10, -3 }, { -243, 10, -4 }, { 282, 10, -4 }, { -12883, 10, -4 }, { -12445, 10, -4 }, { 10574, 10, -4 }, { 11014, 10, -4 }, { 1713, 10, -4 }, { 2416, 10, -4 }, { 474, 10, -3 }, { 17194, 10, -4 }, { 6749, 10, -4 }, { 16218, 10, -4 }, { 13782, 10, -4 }, { -2836, 10, -4 }, { -10276, 10, -4 }, { 5624, 10, -4 }, { -13081, 10, -4 }, { -4634, 10, -4 }, { -16324, 10, -4 }, { -4756, 10, -4 }, { -24609, 10, -4 }, { -24406, 10, -4 }, { 17321, 10, -4 }, { 1754, 10, -3 }, { -21427, 10, -4 }, { -20927, 10, -4 }, { 20462, 10, -4 }, { 20968, 10, -4 }, { 5281, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0003082500000001" }, { 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 { 643497, 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 { 40651, 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 { "102385 1 17761773962208355509", "10254770 206 18192414305252103618", "11007060 377 18127687343270470577", "11135926 11 18411132512285973237", "11991303 11 18189619508583417620", "12549972 3 17486482982837258240", "12643181 29 18410576211210620052", "12788726 201 17836344309582322415", "14150023 24 18409720759854792544", "14150023 79 18410012096498277979", "14395042 70 18197786488219424369", "14725015 67 18267580209749240652", "14790565 3 18410005529308555630", "14866123 147 18267021850198675658", "15183329 4 17989211455976604972", "15357212 105 17900555763281449652", "15927050 60 18412823616086624519", "16628084 112 18266175029362036236", "19301676 85 18271258110626028478", "19301679 30 17614853241660317386", "19958102 18 18192413372283234214", "20286276 3 17978512258929835196", "20554085 129 18262250931906444894", "20587220 46 12260109637234914403", "21120745 212 17182513222161559069", "21133410 171 16971613604117138082", "23559900 14 18270676602076722408", "249057 3 18410013252462146404", "3383291 50 18341327894402838786", "3411729 13 18340488846855897261", "3418910 222 17401203370934954026", "4058900 60 18341337712750909449", "4073 2 18124028195029240688", "4408954 64 15723931792663182443", "504843 32 18189612916294063999", "5385378 56 18338522920028692465", "59755656 520 18340201990069134085", "6371380 46 18342457054422025968", "6669772 16 18411984633006377950", "6698420 124 18272380809764052240", "6898599 12 18048603904491512476", "77188 2 17618221707089933911" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61289, 10, -2 }, { 1703, 10, -2 }, { 725, 10, -2 }, { 117, 10, -2 }, { 383, 10, -2 }, { 151, 10, -1 }, { 15, 10, -2 }, { -2346, 10, -2 }, { 34, 10, -2 }, { 112, 10, -2 }, { -125, 10, -2 }, { -93, 10, -2 }, { 38, 10, -2 }, { -21, 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 { 131275, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3403, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 53, 48, 3, 10, 47, 62, 42, 56, 19, 60, 50, 11, 13, 49, 12, 18, 32, 54, 58, 63, 25, 38, 2, 9, 44, 5, 52, 30, 59, 29, 46, 20, 41, 26, 35, 24, 15, 6, 21, 45, 23, 37, 51, 17, 7, 61, 39, 40, 36, 57, 22, 43, 16, 31, 55, 4, 8, 33, 27, 14, 28, 34 } } } } }, 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 { "43", "1 -0.34", "10 -0.81", "11 0.27", "12 0.27", "13 0.41", "14 0.14", "15 0.28", "16 -0.12", "17 -0.29", "18 0.57", "19 -0.14", "2 -0.34", "20 -0.14", "21 0.71", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.14", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 1.16", "33 1.16", "4 -0.34", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.34", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.5", "6 -0.34", "7 -0.56", "8 -0.65", "9 -0.57" } }, { 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 { 98, 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 { "8", "1 10 cation", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 8 9 21 anion", "6 10 11 13 14 16 17 rings", "6 19 22 24 26 28 30 rings", "6 20 23 25 27 29 31 rings" } } }, count { heavy-atom 33, 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 } } }