PC-Compounds ::= { { id { id cid 11582267 }, 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 }, element { 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 29 }, aid2 { 30, 30, 30, 12, 16, 22, 44, 28, 10, 13, 33, 9, 10, 12, 11, 15, 14, 13, 17, 31, 32, 18, 16, 19, 20, 21, 23, 22, 34, 24, 35, 25, 36, 26, 37, 27, 38, 24, 28, 39, 40, 28, 41, 29, 42, 29, 43, 30 }, order { single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -53608, 10, -4 }, { -58705, 10, -4 }, { -63235, 10, -4 }, { 18982, 10, -4 }, { -21053, 10, -4 }, { 65447, 10, -4 }, { 23116, 10, -4 }, { 8891, 10, -4 }, { -235, 10, -3 }, { 22499, 10, -4 }, { -877, 10, -4 }, { 8907, 10, -4 }, { 11939, 10, -4 }, { 33344, 10, -4 }, { -15578, 10, -4 }, { 31634, 10, -4 }, { -11916, 10, -4 }, { 13517, 10, -4 }, { 47037, 10, -4 }, { -2184, 10, -3 }, { -21578, 10, -4 }, { -10232, 10, -4 }, { 42074, 10, -4 }, { 2466, 10, -4 }, { 5764, 10, -3 }, { -34289, 10, -4 }, { -34026, 10, -4 }, { 55861, 10, -4 }, { -40382, 10, -4 }, { -53687, 10, -4 }, { -521, 10, -4 }, { 10491, 10, -4 }, { 32162, 10, -4 }, { -21986, 10, -4 }, { 234, 10, -2 }, { 48867, 10, -4 }, { -17208, 10, -4 }, { -16733, 10, -4 }, { 40839, 10, -4 }, { 3902, 10, -4 }, { 67736, 10, -4 }, { -39082, 10, -4 }, { -38692, 10, -4 }, { -18076, 10, -4 } }, y { { -32728, 10, -4 }, { -22545, 10, -4 }, { -13241, 10, -4 }, { -23328, 10, -4 }, { 50987, 10, -4 }, { -29715, 10, -4 }, { 17634, 10, -4 }, { -208, 10, -3 }, { 554, 10, -3 }, { 3845, 10, -4 }, { 20402, 10, -4 }, { -17111, 10, -4 }, { 26019, 10, -4 }, { -4342, 10, -4 }, { -1148, 10, -4 }, { -18696, 10, -4 }, { 2897, 10, -3 }, { 39952, 10, -4 }, { 725, 10, -4 }, { -3904, 10, -4 }, { -459, 10, -3 }, { 42832, 10, -4 }, { -27082, 10, -4 }, { 48321, 10, -4 }, { -7455, 10, -4 }, { -10196, 10, -4 }, { -10885, 10, -4 }, { -22074, 10, -4 }, { -13686, 10, -4 }, { -20424, 10, -4 }, { -21759, 10, -4 }, { -19704, 10, -4 }, { 22103, 10, -4 }, { 25014, 10, -4 }, { 44355, 10, -4 }, { 11328, 10, -4 }, { -1235, 10, -4 }, { -2465, 10, -4 }, { -3764, 10, -3 }, { 59091, 10, -4 }, { -3654, 10, -4 }, { -12297, 10, -4 }, { -13568, 10, -4 }, { 60244, 10, -4 } }, z { { 5587, 10, -4 }, { -12871, 10, -4 }, { 6255, 10, -4 }, { 5099, 10, -4 }, { 2926, 10, -4 }, { 119, 10, -4 }, { -2354, 10, -4 }, { -1087, 10, -4 }, { -165, 10, -4 }, { -1291, 10, -4 }, { 241, 10, -4 }, { -2848, 10, -4 }, { -1145, 10, -4 }, { -494, 10, -4 }, { -211, 10, -4 }, { 2096, 10, -4 }, { 1624, 10, -4 }, { -1253, 10, -4 }, { -1667, 10, -4 }, { -12306, 10, -4 }, { 11843, 10, -4 }, { 1581, 10, -4 }, { 2525, 10, -4 }, { 117, 10, -4 }, { -1442, 10, -4 }, { -12348, 10, -4 }, { 118, 10, -2 }, { 31, 10, -3 }, { -295, 10, -4 }, { -344, 10, -4 }, { 144, 10, -4 }, { -13407, 10, -4 }, { -2951, 10, -4 }, { 2706, 10, -4 }, { -2349, 10, -4 }, { -2964, 10, -4 }, { -21771, 10, -4 }, { 21339, 10, -4 }, { 4661, 10, -4 }, { 42, 10, -4 }, { -25, 10, -2 }, { -21869, 10, -4 }, { 2124, 10, -3 }, { 267, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00B0BB3B00000001" }, { 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 { 988201, 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 { 50828, 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 { "10050765 1 18122344576517965514", "10411042 1 18410575084774089062", "10622 236 17485627567228825567", "1100329 8 17979071910036649512", "11045515 52 18261107461246332349", "11578080 2 17559650924220367721", "11991303 11 17828490162885840308", "12107183 9 18342188761021115795", "12166972 35 18201157758115401435", "12236239 1 17846502577510560971", "12342043 65 17243601955536862547", "12516196 113 18410009957304170098", "12553582 1 18340475742578478350", "12788726 201 18118676613420392953", "13009979 54 17988658414332478641", "13140716 1 18340489950699928928", "13540713 5 18189069603411486564", "13583140 156 14620226374331081298", "13782708 43 17677330657831111307", "138480 1 15023866640383730448", "13911987 19 17755603864152373844", "13955234 65 17980483687182716297", "14114211 80 16892314737745736973", "14117953 113 18272371936973314655", "14866123 147 18194402186986397385", "14955137 171 18411139181389144927", "15042514 8 18267307521411058440", "15927050 60 17691972987195044038", "16992752 21 18338809935840048646", "1813 80 18201170913452191668", "18681886 176 18341045340983440714", "19301679 30 18267027154578465595", "20028762 73 18343581841711500990", "20101258 96 18339084795728515536", "21049683 271 18115877471316708669", "21133410 171 17468141809936271179", "21267235 1 18411704258216696870", "21478907 32 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} }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57298, 10, -2 }, { 1226, 10, -2 }, { 59, 10, -1 }, { 88, 10, -2 }, { 106, 10, -2 }, { 914, 10, -2 }, { -5, 10, -2 }, { -1765, 10, -2 }, { -12, 10, -2 }, { -216, 10, -2 }, { 39, 10, -2 }, { -86, 10, -2 }, { -31, 10, -2 }, { -46, 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 { 1298666, 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 { 2999, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, 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 { "41", "1 -0.34", "10 0.1", "11 0.03", "12 0.42", "13 0.1", "15 0.03", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.15", "22 0.08", "23 -0.14", "24 -0.15", "25 -0.14", "26 -0.15", "27 -0.15", "28 0.54", "29 -0.14", "3 -0.34", "30 1.16", "33 0.4", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.45", "5 -0.53", "6 -0.57", "7 -0.6", "8 -0.14", "9 -0.06" } }, { 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 { 26, 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 4 acceptor", "1 5 donor", "1 6 acceptor", "1 7 cation", "1 7 donor", "6 11 13 17 18 22 24 rings", "6 14 16 19 23 25 28 rings", "6 15 20 21 26 27 29 rings", "6 4 8 10 12 14 16 rings", "6 7 8 9 10 11 13 rings" } } }, count { heavy-atom 30, 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 11 } } }