PC-Compounds ::= { { id { id cid 49795596 }, 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 }, element { s, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 11, 11, 11, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26 }, aid2 { 8, 13, 25, 11, 12, 31, 10, 14, 32, 9, 12, 10, 12, 16, 25, 43, 9, 10, 15, 18, 19, 27, 15, 17, 16, 28, 29, 30, 33, 34, 20, 21, 35, 36, 37, 38, 39, 40, 22, 41, 23, 42, 24, 44, 24, 45, 46, 26, 47, 48, 49 }, order { single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { -1567, 10, -3 }, { 49074, 10, -4 }, { 21287, 10, -4 }, { 16087, 10, -4 }, { -423, 10, -4 }, { 18478, 10, -4 }, { 29084, 10, -4 }, { -3229, 10, -4 }, { -8366, 10, -4 }, { 10462, 10, -4 }, { 35418, 10, -4 }, { 12614, 10, -4 }, { -2776, 10, -3 }, { 30125, 10, -4 }, { -22541, 10, -4 }, { 33057, 10, -4 }, { -41508, 10, -4 }, { 41752, 10, -4 }, { 41094, 10, -4 }, { -48641, 10, -4 }, { -47657, 10, -4 }, { -61924, 10, -4 }, { -60938, 10, -4 }, { -68072, 10, -4 }, { 3747, 10, -3 }, { 30724, 10, -4 }, { 37772, 10, -4 }, { 35672, 10, -4 }, { 33612, 10, -4 }, { -2855, 10, -3 }, { 1705, 10, -3 }, { 9735, 10, -4 }, { 27623, 10, -4 }, { 43769, 10, -4 }, { 39544, 10, -4 }, { 38151, 10, -4 }, { 5264, 10, -3 }, { 39249, 10, -4 }, { 36483, 10, -4 }, { 51907, 10, -4 }, { -44009, 10, -4 }, { -4234, 10, -3 }, { 1958, 10, -3 }, { -67478, 10, -4 }, { -65736, 10, -4 }, { -78415, 10, -4 }, { 23509, 10, -4 }, { 382, 10, -2 }, { 25558, 10, -4 } }, y { { -8218, 10, -4 }, { -36136, 10, -4 }, { 35448, 10, -4 }, { -10199, 10, -4 }, { 26835, 10, -4 }, { 12848, 10, -4 }, { -35735, 10, -4 }, { 3517, 10, -4 }, { 1594, 10, -3 }, { 2148, 10, -4 }, { 34549, 10, -4 }, { 24421, 10, -4 }, { 3089, 10, -4 }, { -12044, 10, -4 }, { 15581, 10, -4 }, { -26467, 10, -4 }, { -1284, 10, -4 }, { 28177, 10, -4 }, { 48442, 10, -4 }, { -33, 10, -3 }, { -6461, 10, -4 }, { -4555, 10, -4 }, { -10686, 10, -4 }, { -9733, 10, -4 }, { -39805, 10, -4 }, { -49342, 10, -4 }, { 28464, 10, -4 }, { -9454, 10, -4 }, { -5457, 10, -4 }, { 24141, 10, -4 }, { 44083, 10, -4 }, { -18017, 10, -4 }, { -29229, 10, -4 }, { -27672, 10, -4 }, { 33945, 10, -4 }, { 17973, 10, -4 }, { 27676, 10, -4 }, { 55171, 10, -4 }, { 52942, 10, -4 }, { 47996, 10, -4 }, { 3654, 10, -4 }, { -7209, 10, -4 }, { -39313, 10, -4 }, { -3818, 10, -4 }, { -14696, 10, -4 }, { -13019, 10, -4 }, { -43875, 10, -4 }, { -53977, 10, -4 }, { -57219, 10, -4 } }, z { { -4334, 10, -4 }, { 7619, 10, -4 }, { 2087, 10, -4 }, { -8621, 10, -4 }, { 2547, 10, -4 }, { -3188, 10, -4 }, { -4322, 10, -4 }, { -2908, 10, -4 }, { 79, 10, -3 }, { -4885, 10, -4 }, { 173, 10, -4 }, { 388, 10, -4 }, { -82, 10, -4 }, { -10757, 10, -4 }, { 2394, 10, -4 }, { -14583, 10, -4 }, { 487, 10, -4 }, { 12469, 10, -4 }, { -2424, 10, -4 }, { 12436, 10, -4 }, { -10912, 10, -4 }, { 12987, 10, -4 }, { -10363, 10, -4 }, { 1588, 10, -4 }, { 5961, 10, -4 }, { 15453, 10, -4 }, { -8651, 10, -4 }, { -1656, 10, -4 }, { -18796, 10, -4 }, { 5225, 10, -4 }, { 5286, 10, -4 }, { -9792, 10, -4 }, { -23686, 10, -4 }, { -16535, 10, -4 }, { 21525, 10, -4 }, { 14129, 10, -4 }, { 11383, 10, -4 }, { 6028, 10, -4 }, { -11286, 10, -4 }, { -41, 10, -2 }, { 21432, 10, -4 }, { -20368, 10, -4 }, { -4625, 10, -4 }, { 22291, 10, -4 }, { -19243, 10, -4 }, { 2014, 10, -4 }, { 21584, 10, -4 }, { 2195, 10, -3 }, { 9895, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7D20C00000001" }, { 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 { 620417, 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 { 4575, 10, -2 } }, { 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 18412547575018931493", "10074138 170 17333080928268018448", "102385 1 18338517413448901324", "10411042 1 18196659497169478318", "10622 236 17463411607855293826", "11719270 70 18268705193963256209", "11763715 3 17905630812781108014", "12107183 9 18056214475234631521", "12236239 1 17346049986478574997", "12597179 24 18118688952655601970", "12788726 201 17472440759209227202", "13533116 47 18409454678388978331", "13955234 65 18411421747366280336", "13968360 50 18266732674419209596", "14150023 24 18194394722734585576", "14394314 77 18121502340992201570", "14739800 52 16917065598694122481", "14790565 3 17837778085746349949", "14863182 85 18264495159883249732", "15042514 8 17691133629898877772", "15927050 60 18197501946161706478", "18681886 176 15410062931698758337", "21049683 118 17342636079893507888", "21703447 108 18336540542975161793", "21796203 349 18051728514225887114", "22182313 1 18260256456922513245", "22956985 138 18336537210929599954", "23366157 5 18409174307255994148", "23559900 14 18264478504247436513", "244849 19 17969480672370103957", "249999 5 18340769333720974600", "32027 91 18335137553992235203", "3421961 26 18411985740986042377", "345986 75 17917154896914045321", "4058900 60 18121785199143436828", "4073 2 18194410111702159811", "45266715 3 18188198914529752603", "504843 32 17614844445456245884", "5104073 3 18129678447807583017", "5385378 56 18270406104033775697", "59755656 215 18337956791430402100", "613672 6 17910948050464472015", "6669772 16 18263644120576673227", "6673363 416 18052546479281754518", "6679774 75 18189321537855888738", "7970288 3 18265614286827561379", "79837 15 17691683815536647002", "9841814 1 18342748372936031134" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50814, 10, -2 }, { 1381, 10, -2 }, { 637, 10, -2 }, { 121, 10, -2 }, { 2133, 10, -2 }, { 286, 10, -2 }, { 11, 10, -2 }, { 414, 10, -2 }, { 186, 10, -2 }, { -1779, 10, -2 }, { 186, 10, -2 }, { 3, 10, -2 }, { 84, 10, -2 }, { -69, 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 { 1065887, 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 { 2887, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 115, 77, 76, 108, 51, 86, 48, 79, 109, 62, 58, 96, 112, 117, 47, 113, 85, 70, 66, 54, 98, 22, 100, 72, 39, 59, 102, 91, 36, 94, 104, 74, 118, 45, 78, 107, 41, 55, 110, 83, 88, 68, 43, 105, 52, 16, 97, 114, 75, 31, 65, 80, 73, 82, 49, 84, 63, 103, 57, 38, 27, 81, 12, 29, 13, 24, 28, 99, 53, 3, 67, 89, 37, 116, 33, 106, 4, 21, 87, 17, 46, 7, 69, 71, 6, 64, 40, 25, 34, 15, 19, 56, 60, 90, 93, 35, 9, 32, 44, 14, 26, 18, 111, 101, 42, 2, 20, 8, 23, 50, 5, 61, 11, 30, 10, 92, 95 } } } } }, 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 { "33", "1 -0.08", "10 0.41", "11 0.37", "12 0.72", "13 -0.01", "14 0.37", "15 -0.15", "16 0.3", "17 0.05", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.57", "26 0.06", "3 -0.87", "30 0.15", "31 0.4", "32 0.4", "4 -0.87", "41 0.15", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "5 -0.57", "6 -0.62", "7 -0.73", "8 0.04", "9 0.26" } }, { 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 { 8, 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 2 acceptor", "1 3 donor", "1 4 donor", "1 7 donor", "3 11 18 19 hydrophobe", "4 3 5 6 12 cation", "5 1 8 9 13 15 rings", "6 17 20 21 22 23 24 rings", "6 5 6 8 9 10 12 rings" } } }, count { heavy-atom 26, 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 12 } } }