PC-Compounds ::= { { id { id cid 69064662 }, 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 }, element { cl, 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, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 20, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 29, 19, 21, 7, 10, 22, 8, 11, 19, 14, 21, 53, 8, 17, 18, 30, 31, 12, 13, 21, 32, 11, 33, 34, 35, 36, 15, 37, 38, 16, 39, 40, 19, 20, 41, 16, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 23, 24, 52, 25, 26, 54, 55, 56, 57, 58, 59, 27, 60, 28, 61, 29, 62, 29, 63 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 14, above 6, top 19, bottom 20, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 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{ 39341, 10, -4 }, { 46976, 10, -4 }, { 38468, 10, -4 }, { 43622, 10, -4 }, { 4577, 10, -4 }, { 9158, 10, -4 }, { 13543, 10, -4 }, { -21021, 10, -4 }, { -13445, 10, -4 }, { -4006, 10, -4 }, { -34459, 10, -4 }, { -8605, 10, -4 }, { -19967, 10, -4 }, { -21099, 10, -4 }, { -35716, 10, -4 }, { -28819, 10, -4 }, { -37186, 10, -4 }, { -44272, 10, -4 }, { 19654, 10, -4 }, { -17577, 10, -4 }, { 31394, 10, -4 }, { -5752, 10, -4 } }, z { { 9139, 10, -4 }, { -17292, 10, -4 }, { 14361, 10, -4 }, { -138, 10, -4 }, { -3181, 10, -4 }, { 749, 10, -4 }, { -13968, 10, -4 }, { -14063, 10, -4 }, { -186, 10, -3 }, { 10963, 10, -4 }, { 10117, 10, -4 }, { 7128, 10, -4 }, { -13936, 10, -4 }, { 5919, 10, -4 }, { 2915, 10, -4 }, { -12112, 10, -4 }, { -18496, 10, -4 }, { -24193, 10, -4 }, { -5937, 10, -4 }, { 10672, 10, -4 }, { 5425, 10, -4 }, { 2061, 10, -4 }, { 22834, 10, -4 }, { -541, 10, -4 }, { 4364, 10, -4 }, { 1948, 10, -4 }, { 6551, 10, -4 }, { 4136, 10, -4 }, { 6437, 10, -4 }, { -2374, 10, -3 }, { -12606, 10, -4 }, { -4983, 10, -4 }, { 10742, 10, -4 }, { 20614, 10, -4 }, { 18338, 10, -4 }, { 11381, 10, -4 }, { 17859, 10, -4 }, { 499, 10, -3 }, { -23352, 10, -4 }, { -14423, 10, -4 }, { 14162, 10, -4 }, { 7614, 10, -4 }, { 56, 10, -2 }, { -17035, 10, -4 }, { -16362, 10, -4 }, { -28336, 10, -4 }, { -11551, 10, -4 }, { -19362, 10, -4 }, { -21206, 10, -4 }, { -3409, 10, -3 }, { -25377, 10, -4 }, { 13576, 10, -4 }, { -7248, 10, -4 }, { 20426, 10, -4 }, { 31, 10, -1 }, { 2653, 10, -3 }, { -3997, 10, -4 }, { -9125, 10, -4 }, { 3086, 10, -4 }, { 4482, 10, -4 }, { 232, 10, -4 }, { 8328, 10, -4 }, { 4032, 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 "041DD7D600000001" }, { 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 { 923768, 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 { 45671, 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 17823155513879325515", "10291535 26 18409722998302809287", "10554248 39 16702030751523211582", "10675989 125 17619346507501778929", "11135609 201 18270404867959037769", "11135926 11 16415212191314794094", "11370993 144 18336259068520840086", "11578080 2 18273502247289064214", "11720765 8 17335627410046257695", "12107183 9 18190448364911788338", "12422481 6 17096081368931312116", "12633257 1 15430331212647956465", "12788726 201 17751951205094375531", "13073987 5 18261670467657028850", "13103583 49 13912898475256224021", "13257819 101 18060418045341391420", "13402501 40 18342453712220285177", "13540713 4 18200894897347993278", 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17194888826986225117", "5969126 39 18198897201438730743", "6086070 43 16988264457461179682", "6376802 137 17172098549233782051", "7808743 9 18410006624562276097", "9849439 229 18045781192081775077", "9981440 41 18410578358104041747" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57199, 10, -2 }, { 1566, 10, -2 }, { 427, 10, -2 }, { 178, 10, -2 }, { 1806, 10, -2 }, { 163, 10, -2 }, { -58, 10, -2 }, { 1369, 10, -2 }, { 471, 10, -2 }, { -803, 10, -2 }, { 35, 10, -2 }, { -26, 10, -2 }, { -63, 10, -2 }, { 274, 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 { 1182084, 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 { 3297, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 97, 33, 131, 107, 142, 67, 134, 52, 135, 47, 25, 155, 30, 11, 93, 146, 22, 32, 111, 43, 34, 174, 154, 45, 136, 82, 66, 108, 127, 70, 76, 139, 115, 119, 165, 147, 137, 49, 140, 144, 167, 125, 26, 133, 164, 40, 58, 61, 166, 3, 149, 29, 86, 159, 117, 100, 85, 75, 6, 65, 110, 90, 60, 21, 148, 37, 89, 8, 118, 7, 130, 12, 114, 51, 173, 95, 72, 79, 92, 39, 36, 14, 4, 99, 27, 68, 50, 83, 5, 17, 171, 20, 53, 35, 129, 150, 59, 169, 106, 103, 78, 109, 2, 157, 77, 124, 162, 138, 98, 168, 9, 152, 102, 63, 104, 44, 13, 123, 156, 160, 132, 48, 116, 28, 145, 128, 121, 153, 23, 55, 56, 57, 87, 172, 170, 120, 88, 42, 81, 62, 18, 94, 64, 151, 38, 126, 31, 54, 112, 73, 74, 46, 10, 163, 41, 122, 105, 91, 16, 141, 96, 80, 71, 113, 19, 143, 69, 161, 84, 158, 101, 15, 24 } } } } }, 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 { "25", "1 -0.18", "10 0.37", "11 0.3", "14 0.36", "19 0.57", "2 -0.57", "21 0.57", "22 0.1", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.18", "3 -0.57", "4 -0.84", "5 -0.66", "53 0.37", "6 -0.73", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 0.37", "8 0.3", "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 { 92, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 donor", "3 20 23 24 hydrophobe", "3 7 17 18 hydrophobe", "5 9 12 13 15 16 rings", "6 22 25 26 27 28 29 rings", "6 4 5 7 8 10 11 rings" } } }, count { heavy-atom 29, 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 2 } } }