PC-Compounds ::= { { id { id cid 72677191 }, 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 }, element { 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, 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, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 19, 52, 22, 26, 29, 9, 13, 20, 15, 16, 22, 14, 18, 41, 25, 27, 28, 9, 10, 11, 12, 30, 31, 14, 17, 15, 32, 33, 16, 34, 35, 14, 19, 36, 37, 38, 39, 40, 18, 21, 23, 42, 43, 44, 45, 46, 24, 47, 25, 26, 48, 26, 49, 50, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, order { single, single, double, 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, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 4, top 14, bottom 19, below 36, 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 }, conformers { { x { { 53757, 10, -4 }, { -43181, 10, -4 }, { -545, 10, -4 }, { 3021, 10, -3 }, { -22199, 10, -4 }, { 28619, 10, -4 }, { -52036, 10, -4 }, { 7096, 10, -4 }, { 19311, 10, -4 }, { 12715, 10, -4 }, { -2957, 10, -4 }, { 639, 10, -4 }, { 36515, 10, -4 }, { 26094, 10, -4 }, { -15905, 10, -4 }, { -13653, 10, -4 }, { 6761, 10, -4 }, { 16994, 10, -4 }, { 44118, 10, -4 }, { 40088, 10, -4 }, { -6252, 10, -4 }, { -35773, 10, -4 }, { 14878, 10, -4 }, { -8532, 10, -4 }, { -41345, 10, -4 }, { 1904, 10, -4 }, { -61175, 10, -4 }, { -46721, 10, -4 }, { 10575, 10, -4 }, { 23291, 10, -4 }, { 15627, 10, -4 }, { -5524, 10, -4 }, { 1538, 10, -4 }, { 371, 10, -4 }, { 6668, 10, -4 }, { 43399, 10, -4 }, { -13968, 10, -4 }, { -22745, 10, -4 }, { -13523, 10, -4 }, { -18215, 10, -4 }, { 37647, 10, -4 }, { 49594, 10, -4 }, { 37437, 10, -4 }, { 44882, 10, -4 }, { 35301, 10, -4 }, { 47907, 10, -4 }, { -14611, 10, -4 }, { 23416, 10, -4 }, { -18601, 10, -4 }, { -45139, 10, -4 }, { -34018, 10, -4 }, { 58378, 10, -4 }, { -65681, 10, -4 }, { -56081, 10, -4 }, { -69436, 10, -4 }, { -40419, 10, -4 }, { -54917, 10, -4 }, { -40844, 10, -4 }, { 6825, 10, -4 }, { 1479, 10, -3 }, { 18126, 10, -4 } }, y { { -101, 10, -4 }, { 17907, 10, -4 }, { -51005, 10, -4 }, { 25636, 10, -4 }, { 19315, 10, -4 }, { -12007, 10, -4 }, { 1025, 10, -4 }, { 172, 10, -2 }, { 26593, 10, -4 }, { 3184, 10, -4 }, { 18182, 10, -4 }, { 22144, 10, -4 }, { 12128, 10, -4 }, { 1399, 10, -4 }, { 25392, 10, -4 }, { 17157, 10, -4 }, { -9861, 10, -4 }, { -19105, 10, -4 }, { 10021, 10, -4 }, { 36172, 10, -4 }, { -14913, 10, -4 }, { 16034, 10, -4 }, { -32947, 10, -4 }, { -28723, 10, -4 }, { 9779, 10, -4 }, { -376, 10, -2 }, { -193, 10, -3 }, { -11494, 10, -4 }, { -59581, 10, -4 }, { 24209, 10, -4 }, { 36932, 10, -4 }, { 8284, 10, -4 }, { 23438, 10, -4 }, { 33128, 10, -4 }, { 19241, 10, -4 }, { 11228, 10, -4 }, { 35923, 10, -4 }, { 25251, 10, -4 }, { 6453, 10, -4 }, { 22247, 10, -4 }, { -16128, 10, -4 }, { 18912, 10, -4 }, { 7051, 10, -4 }, { 34982, 10, -4 }, { 4603, 10, -3 }, { 36463, 10, -4 }, { -8256, 10, -4 }, { -39328, 10, -4 }, { -3246, 10, -3 }, { 18111, 10, -4 }, { 4354, 10, -4 }, { -1442, 10, -4 }, { 7299, 10, -4 }, { -6989, 10, -4 }, { -8275, 10, -4 }, { -9661, 10, -4 }, { -17915, 10, -4 }, { -17101, 10, -4 }, { -69867, 10, -4 }, { -57929, 10, -4 }, { -58789, 10, -4 } }, z { { 12781, 10, -4 }, { -11429, 10, -4 }, { -296, 10, -3 }, { 1578, 10, -4 }, { -146, 10, -3 }, { 644, 10, -4 }, { 6551, 10, -4 }, { -5021, 10, -4 }, { -8404, 10, -4 }, { -3169, 10, -4 }, { -16871, 10, -4 }, { 8256, 10, -4 }, { 1651, 10, -4 }, { -86, 10, -4 }, { -13165, 10, -4 }, { 10243, 10, -4 }, { -36, 10, -2 }, { -1211, 10, -4 }, { 14829, 10, -4 }, { -995, 10, -4 }, { -5784, 10, -4 }, { -1753, 10, -4 }, { -953, 10, -4 }, { -5529, 10, -4 }, { 10808, 10, -4 }, { -3155, 10, -4 }, { 17657, 10, -4 }, { 1019, 10, -4 }, { -472, 10, -4 }, { -1838, 10, -3 }, { -8875, 10, -4 }, { -20772, 10, -4 }, { -25392, 10, -4 }, { 8298, 10, -4 }, { 16956, 10, -4 }, { -6879, 10, -4 }, { -10808, 10, -4 }, { -21714, 10, -4 }, { 12488, 10, -4 }, { 18811, 10, -4 }, { 2563, 10, -4 }, { 18042, 10, -4 }, { 22999, 10, -4 }, { -1078, 10, -3 }, { -73, 10, -3 }, { 6639, 10, -4 }, { -7665, 10, -4 }, { 958, 10, -4 }, { -7219, 10, -4 }, { 16858, 10, -4 }, { 16808, 10, -4 }, { 21231, 10, -4 }, { 21477, 10, -4 }, { 25938, 10, -4 }, { 1426, 10, -3 }, { -7746, 10, -4 }, { -2406, 10, -4 }, { 8382, 10, -4 }, { -677, 10, -4 }, { 9502, 10, -4 }, { -8366, 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 "0454F74700000002" }, { 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 { 882474, 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 { 61068, 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 17979322538584881338", "10411042 1 17330831323425467543", "1100329 8 18341327907308664080", "11115154 58 16765608065722126871", "11227688 84 17691956077513759030", "11513181 2 18058742427690363391", "11578080 2 17556853943397641952", "11719270 70 18410852170689849289", "12035758 1 18341039732578318434", "12293681 25 17680744482262830571", "12422481 6 18335131003407044553", "12553582 1 16972525737992381183", "12839892 36 18409438176844909689", "12969540 37 18192439567062230447", "13140716 1 18411984671460148839", "13583140 156 17024282198802241892", "138480 1 17978792307222646374", "14341114 328 17917440860253607337", "14787075 74 17987797544036340881", "14790565 3 18267028430135812021", "14863182 85 18336846228819605253", "14866123 147 18339630244318180298", "15475509 84 17468488461294523203", "16728300 4 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software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55927, 10, -2 }, { 922, 10, -2 }, { 624, 10, -2 }, { 123, 10, -2 }, { 871, 10, -2 }, { 1115, 10, -2 }, { 13, 10, -2 }, { -559, 10, -2 }, { 483, 10, -2 }, { -305, 10, -2 }, { -121, 10, -2 }, { 5, 10, -1 }, { -67, 10, -2 }, { 29, 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 { 1193772, 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 { 3103, 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 { 2, 143, 4, 74, 20, 26, 145, 119, 99, 152, 86, 21, 84, 107, 126, 110, 42, 112, 9, 104, 11, 19, 59, 49, 48, 106, 154, 123, 132, 5, 12, 68, 87, 113, 28, 30, 92, 51, 138, 57, 69, 124, 111, 46, 24, 15, 22, 98, 96, 134, 75, 129, 146, 29, 114, 103, 79, 52, 125, 66, 14, 139, 120, 13, 82, 100, 140, 151, 7, 142, 33, 93, 37, 153, 72, 118, 102, 94, 25, 45, 137, 23, 35, 64, 121, 85, 71, 1, 8, 61, 156, 31, 155, 54, 150, 89, 88, 38, 122, 76, 78, 117, 133, 91, 101, 60, 58, 63, 83, 73, 16, 80, 53, 81, 135, 65, 36, 95, 97, 56, 141, 41, 147, 70, 90, 131, 47, 44, 50, 77, 43, 32, 3, 67, 127, 62, 18, 108, 149, 17, 105, 116, 109, 34, 39, 136, 128, 130, 27, 148, 10, 55, 6, 144, 40, 115 } } } } }, 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 { "31", "1 -0.68", "10 -0.18", "13 0.45", "14 -0.33", "15 0.3", "16 0.3", "18 -0.15", "19 0.28", "2 -0.57", "20 0.27", "21 -0.15", "22 0.57", "23 -0.15", "24 -0.15", "25 0.33", "26 0.08", "27 0.27", "28 0.27", "29 0.28", "3 -0.36", "4 -0.81", "41 0.27", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "52 0.4", "6 0.03", "7 -0.81", "8 0.18", "9 0.27" } }, { 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 { 66, 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 cation", "1 6 donor", "1 7 cation", "5 6 10 14 17 18 rings", "6 17 18 21 23 24 26 rings", "6 4 8 9 10 13 14 rings", "6 5 8 11 12 15 16 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 1 } } }