PC-Compounds ::= { { id { id cid 60167929 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 27, 27, 28, 28, 29, 30, 30, 31 }, aid2 { 12, 16, 43, 8, 12, 8, 15, 29, 31, 6, 9, 10, 32, 7, 11, 8, 14, 33, 34, 35, 36, 37, 38, 17, 39, 13, 15, 20, 19, 40, 21, 18, 41, 42, 19, 44, 22, 23, 45, 46, 47, 48, 49, 50, 51, 25, 52, 26, 53, 25, 26, 27, 54, 55, 28, 29, 30, 56, 57, 31, 58, 59 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, 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, 57, 58, 59 }, conformers { { x { { 11182, 10, -4 }, { 19178, 10, -4 }, { 39633, 10, -4 }, { -68753, 10, -4 }, { 14333, 10, -4 }, { 20603, 10, -4 }, { 27482, 10, -4 }, { 2884, 10, -3 }, { -951, 10, -4 }, { 20443, 10, -4 }, { 1944, 10, -3 }, { 20764, 10, -4 }, { 31371, 10, -4 }, { 33201, 10, -4 }, { 40592, 10, -4 }, { 2117, 10, -4 }, { 25155, 10, -4 }, { -10189, 10, -4 }, { 32036, 10, -4 }, { 32863, 10, -4 }, { 52499, 10, -4 }, { -11798, 10, -4 }, { -20091, 10, -4 }, { -33213, 10, -4 }, { -2331, 10, -3 }, { -31602, 10, -4 }, { -45155, 10, -4 }, { -44857, 10, -4 }, { -57245, 10, -4 }, { -56492, 10, -4 }, { -68076, 10, -4 }, { 15962, 10, -4 }, { -3853, 10, -4 }, { -5342, 10, -4 }, { -544, 10, -3 }, { 18458, 10, -4 }, { 31305, 10, -4 }, { 16285, 10, -4 }, { 14131, 10, -4 }, { 38601, 10, -4 }, { -738, 10, -4 }, { 709, 10, -3 }, { 9061, 10, -4 }, { 24249, 10, -4 }, { 36486, 10, -4 }, { 26623, 10, -4 }, { 4316, 10, -3 }, { 29949, 10, -4 }, { 59227, 10, -4 }, { 58202, 10, -4 }, { 49481, 10, -4 }, { -4229, 10, -4 }, { -1892, 10, -3 }, { -2427, 10, -3 }, { -38929, 10, -4 }, { -35735, 10, -4 }, { -58471, 10, -4 }, { -56486, 10, -4 }, { -77414, 10, -4 } }, y { { 29959, 10, -4 }, { 795, 10, -3 }, { 2348, 10, -4 }, { 926, 10, -4 }, { -19774, 10, -4 }, { -23567, 10, -4 }, { -14246, 10, -4 }, { -567, 10, -4 }, { -21582, 10, -4 }, { -27415, 10, -4 }, { -36769, 10, -4 }, { 20681, 10, -4 }, { 2495, 10, -3 }, { -18128, 10, -4 }, { 15251, 10, -4 }, { 28112, 10, -4 }, { -40651, 10, -4 }, { 20862, 10, -4 }, { -3133, 10, -3 }, { 39074, 10, -4 }, { 18684, 10, -4 }, { 7374, 10, -4 }, { 27568, 10, -4 }, { 73, 10, -2 }, { 594, 10, -4 }, { 20786, 10, -4 }, { 263, 10, -4 }, { -13364, 10, -4 }, { 6892, 10, -4 }, { -19855, 10, -4 }, { -12326, 10, -4 }, { -9179, 10, -4 }, { -32099, 10, -4 }, { -17768, 10, -4 }, { -16097, 10, -4 }, { -38171, 10, -4 }, { -26013, 10, -4 }, { -23765, 10, -4 }, { -44224, 10, -4 }, { -10993, 10, -4 }, { 37975, 10, -4 }, { 23072, 10, -4 }, { 37448, 10, -4 }, { -50929, 10, -4 }, { -34354, 10, -4 }, { 409, 10, -2 }, { 41759, 10, -4 }, { 46082, 10, -4 }, { 25399, 10, -4 }, { 9661, 10, -4 }, { 23291, 10, -4 }, { 2037, 10, -4 }, { 38061, 10, -4 }, { -9826, 10, -4 }, { 26327, 10, -4 }, { -19239, 10, -4 }, { 17452, 10, -4 }, { -30458, 10, -4 }, { -16913, 10, -4 } }, z { { 4879, 10, -4 }, { 5362, 10, -4 }, { -6081, 10, -4 }, { -5663, 10, -4 }, { -15107, 10, -4 }, { -2075, 10, -4 }, { 5695, 10, -4 }, { 1425, 10, -4 }, { -14992, 10, -4 }, { -26986, 10, -4 }, { 2275, 10, -4 }, { 1186, 10, -4 }, { -654, 10, -3 }, { 17811, 10, -4 }, { -9906, 10, -4 }, { 16006, 10, -4 }, { 14393, 10, -4 }, { 11721, 10, -4 }, { 2216, 10, -3 }, { -11006, 10, -4 }, { -18241, 10, -4 }, { 14894, 10, -4 }, { 4541, 10, -4 }, { 3709, 10, -4 }, { 10888, 10, -4 }, { 535, 10, -4 }, { -45, 10, -3 }, { -3194, 10, -4 }, { -1823, 10, -4 }, { -7172, 10, -4 }, { -8243, 10, -4 }, { -1734, 10, -3 }, { -14035, 10, -4 }, { -24275, 10, -4 }, { -6657, 10, -4 }, { -26435, 10, -4 }, { -27337, 10, -4 }, { -36441, 10, -4 }, { -358, 10, -3 }, { 23993, 10, -4 }, { 19875, 10, -4 }, { 24392, 10, -4 }, { -1622, 10, -4 }, { 17782, 10, -4 }, { 31594, 10, -4 }, { -19816, 10, -4 }, { -13518, 10, -4 }, { -3103, 10, -4 }, { -12815, 10, -4 }, { -20721, 10, -4 }, { -27702, 10, -4 }, { 20578, 10, -4 }, { 1958, 10, -4 }, { 13817, 10, -4 }, { -5269, 10, -4 }, { -2631, 10, -4 }, { 369, 10, -4 }, { -9427, 10, -4 }, { -11323, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "039616F900000001" }, { 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 { 110414, 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 { 45814, 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 { "10622 236 18119517744031818955", "10764073 3 11964250656769815494", "10940486 97 17404603082118760718", "11069576 57 18335420123726378014", "12156800 1 15599121417462506660", "12655364 74 13028407569094952059", "13150687 139 18268164217954370812", "1361 2 18191306189934284861", "14068700 675 18045771296308236426", "14400156 147 16769601092163671486", "14675020 138 18196921374157923760", "14931854 50 18339655515578507996", "15003188 105 18410013212762734614", "15183329 4 18272933813627977433", "15250474 111 18412261710321361385", "15264996 154 18410008827881434214", "15484559 13 18266746964002341308", "16993438 75 17609505177999658403", "17134984 74 18265327490475138827", "17138139 8 17842834692297451549", "17492 54 18340217400295480880", "18681886 176 18202282507387525288", "19026451 147 18335976467872490066", "19319366 153 18265327490168950022", "1979834 28 17417805120065931143", "20028762 73 18342745100903882334", "20465049 17 18270409402879415076", "20626108 58 18193545675859721072", "21133410 52 18336252459015324610", "21703447 108 17774712173668212897", "23559900 14 17700700562556662167", "238 59 18336557100342990184", "3004659 81 18413105035639404747", "3680242 22 18268430140632689987", "404807 78 17535196871218012443", "4280585 95 17693111669146495678", "4573279 79 16012644571131130698", "463206 1 18200029685186844783", "474144 1 18411409618363013302", "4756261 7 18194652966412288082", "57527293 21 17469322536022891490", "57527573 199 16255285213554557312", "6823239 73 17773044055113341678" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61804, 10, -2 }, { 1268, 10, -2 }, { 522, 10, -2 }, { 188, 10, -2 }, { 2341, 10, -2 }, { 9, 10, -1 }, { -2, 10, -1 }, { 13, 10, -1 }, { -425, 10, -2 }, { -619, 10, -2 }, { 43, 10, -2 }, { -203, 10, -2 }, { 113, 10, -2 }, { -319, 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 { 1350655, 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 { 3329, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 10, 115, 73, 93, 52, 51, 112, 94, 57, 39, 131, 25, 7, 67, 56, 55, 58, 137, 49, 97, 53, 109, 63, 46, 122, 60, 44, 66, 96, 38, 106, 27, 71, 95, 113, 134, 102, 31, 81, 13, 47, 126, 116, 65, 138, 133, 45, 42, 101, 26, 11, 8, 14, 30, 89, 50, 136, 77, 107, 76, 117, 98, 118, 64, 108, 103, 124, 68, 24, 114, 19, 100, 104, 125, 87, 4, 105, 40, 88, 69, 28, 123, 132, 72, 85, 80, 29, 12, 83, 74, 128, 34, 120, 43, 5, 33, 70, 59, 41, 75, 48, 21, 135, 54, 17, 15, 92, 86, 6, 84, 82, 61, 79, 35, 2, 119, 99, 3, 18, 62, 129, 23, 22, 121, 127, 130, 20, 32, 91, 78, 37, 9, 110, 36, 111, 16, 90 } } } } }, 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 -0.87", "11 -0.15", "12 0.41", "13 -0.14", "14 -0.15", "15 0.17", "16 0.51", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.62", "20 0.14", "21 0.14", "22 -0.15", "23 -0.15", "25 -0.15", "26 -0.15", "28 -0.15", "29 0.16", "3 -0.62", "30 -0.15", "31 0.16", "39 0.15", "4 -0.62", "40 0.15", "43 0.4", "44 0.15", "45 0.15", "5 0.14", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.14", "8 0.62" } }, { 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 { 6, 10, 0 } }, { 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 1 donor", "1 4 acceptor", "3 1 2 12 cation", "3 2 3 8 cation", "3 5 9 10 hydrophobe", "6 18 22 23 24 25 26 rings", "6 2 3 8 12 13 15 rings", "6 4 27 28 29 30 31 rings", "6 6 7 11 14 17 19 rings" } } }, count { heavy-atom 31, 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 3 } } }