PC-Compounds ::= { { id { id cid 59088075 }, 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 }, element { s, f, f, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16, 16, 17, 17, 17, 19, 19, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 18, 20, 21, 16, 18, 40, 17, 18, 43, 7, 8, 9, 10, 11, 12, 25, 26, 27, 28, 29, 30, 31, 32, 33, 14, 34, 15, 35, 14, 15, 16, 36, 37, 38, 39, 19, 41, 42, 20, 21, 22, 23, 24, 44, 24, 45, 46 }, order { double, 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, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, 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, 45, 46 }, conformers { { x { { -15846, 10, -4 }, { -34397, 10, -4 }, { -41578, 10, -4 }, { -684, 10, -4 }, { -2411, 10, -3 }, { 56653, 10, -4 }, { 44889, 10, -4 }, { 67289, 10, -4 }, { 51601, 10, -4 }, { 63732, 10, -4 }, { 41488, 10, -4 }, { 37598, 10, -4 }, { 23508, 10, -4 }, { 30797, 10, -4 }, { 26909, 10, -4 }, { 12071, 10, -4 }, { -23857, 10, -4 }, { -13186, 10, -4 }, { -37658, 10, -4 }, { -42242, 10, -4 }, { -45897, 10, -4 }, { -55063, 10, -4 }, { -58717, 10, -4 }, { -63299, 10, -4 }, { 63412, 10, -4 }, { 70876, 10, -4 }, { 7596, 10, -3 }, { 438, 10, -2 }, { 47392, 10, -4 }, { 59744, 10, -4 }, { 68003, 10, -4 }, { 56927, 10, -4 }, { 72028, 10, -4 }, { 46804, 10, -4 }, { 40028, 10, -4 }, { 2824, 10, -3 }, { 21297, 10, -4 }, { 1262, 10, -3 }, { 12521, 10, -4 }, { -44, 10, -3 }, { -18848, 10, -4 }, { -17678, 10, -4 }, { -33213, 10, -4 }, { -58629, 10, -4 }, { -65128, 10, -4 }, { -73281, 10, -4 } }, y { { 39203, 10, -4 }, { -14585, 10, -4 }, { 2433, 10, -4 }, { 16775, 10, -4 }, { 14347, 10, -4 }, { -13775, 10, -4 }, { -3919, 10, -4 }, { -8257, 10, -4 }, { -27411, 10, -4 }, { -16369, 10, -4 }, { 1729, 10, -4 }, { -65, 10, -3 }, { 13917, 10, -4 }, { 10647, 10, -4 }, { 8267, 10, -4 }, { 23447, 10, -4 }, { -17, 10, -4 }, { 22759, 10, -4 }, { -5927, 10, -4 }, { -13007, 10, -4 }, { -4344, 10, -4 }, { -18502, 10, -4 }, { -9842, 10, -4 }, { -1692, 10, -3 }, { -7155, 10, -4 }, { 1585, 10, -4 }, { -1494, 10, -3 }, { -3148, 10, -3 }, { -26706, 10, -4 }, { -34738, 10, -4 }, { -7184, 10, -4 }, { -2074, 10, -3 }, { -2344, 10, -3 }, { -469, 10, -4 }, { -4909, 10, -4 }, { 14958, 10, -4 }, { 10738, 10, -4 }, { 30726, 10, -4 }, { 29184, 10, -4 }, { 675, 10, -3 }, { -213, 10, -3 }, { -4458, 10, -4 }, { 18799, 10, -4 }, { -24013, 10, -4 }, { -861, 10, -3 }, { -212, 10, -2 } }, z { { -4665, 10, -4 }, { -2133, 10, -3 }, { 22403, 10, -4 }, { -1309, 10, -4 }, { -1456, 10, -4 }, { 1614, 10, -4 }, { 672, 10, -4 }, { 11354, 10, -4 }, { 6807, 10, -4 }, { -11878, 10, -4 }, { -11621, 10, -4 }, { 12106, 10, -4 }, { -1044, 10, -4 }, { -12478, 10, -4 }, { 11248, 10, -4 }, { -1957, 10, -4 }, { 503, 10, -4 }, { -2378, 10, -4 }, { 533, 10, -4 }, { -10577, 10, -4 }, { 11678, 10, -4 }, { -10544, 10, -4 }, { 11713, 10, -4 }, { 603, 10, -4 }, { 21541, 10, -4 }, { 8115, 10, -4 }, { 11939, 10, -4 }, { 264, 10, -4 }, { 16897, 10, -4 }, { 7242, 10, -4 }, { -16072, 10, -4 }, { -19279, 10, -4 }, { -10647, 10, -4 }, { -2081, 10, -3 }, { 21797, 10, -4 }, { -22121, 10, -4 }, { 20223, 10, -4 }, { 623, 10, -3 }, { -11291, 10, -4 }, { 199, 10, -4 }, { 10027, 10, -4 }, { -7385, 10, -4 }, { -2223, 10, -4 }, { -19195, 10, -4 }, { 20392, 10, -4 }, { 629, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03859CCB00000001" }, { 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 { 612263, 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 { 30486, 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 { "10 15 14549017693400637498", "10319926 262 16343439344422563361", "10622 236 17823966837043183602", "10928967 22 18411694396217346302", "11211813 128 18412259516400363538", "11796584 16 18052536565905351812", "11809386 21 18114737119108645736", "11991303 11 17752477669248175605", "12107183 9 18200326433352863929", "12166972 35 17603871130136782895", "12422481 6 17632301155072704183", "12592606 108 18409167749563483003", "12596602 18 17275103925396964162", "12633257 1 17131832096656024284", "12760667 363 18334859420167180217", "13103583 49 17560807610520943616", "14216079 64 18410854365539554095", "14251751 18 18272368650964168712", "14251764 30 18260552268357268787", "14257110 125 9511463329133587597", "14347332 77 18334857182288927844", "14565420 104 17414703574121690976", "14950920 106 17060613417041761177", "15183329 4 18187088360356312218", "15188451 53 17561359617393306759", "15519825 34 15625641926051452247", "17780758 139 17704353260448291681", "17857418 61 18413388739250688662", "1813 80 18339369672857700253", "193927 3 18187085061341120888", "20028762 73 18343865528469326886", "21401589 2 10952048983242773085", "22061861 79 17530962518562793039", "229767 44 17846776342826044335", "23522609 53 18052292636795355848", "23622692 118 18334575729024833404", "270888 7 9583516516809162010", "2748736 6 9367339315269443854", "2838139 119 11530485536608579398", "3004659 81 17748823037934569768", "3014063 24 18272364308857968087", "312425 54 17775286070822702035", "3472631 163 9295283950208298864", "34797466 226 15792299327147038205", "351380 3 18409449202020592483", "44062 13 18261950735183569589", "445580 182 17275107202261526545", "445580 204 11386361543554582214", "46194498 28 16371292245907206558", "463206 1 18337109072096862595", "465052 167 18338525238862308223", "484985 159 18410851024324075517", "5104073 3 18131067113234047656", "513202 73 18335143068708780397", "559249 180 18342176661971693817", "56633871 153 18272650190555676519", "59682541 52 14418123003320205400", "6431902 208 18333730191555435114", "7808743 9 9583511019187921308", "7970288 3 18336545009942044843" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47325, 10, -2 }, { 1848, 10, -2 }, { 323, 10, -2 }, { 149, 10, -2 }, { 249, 10, -2 }, { 263, 10, -2 }, { 2, 10, -2 }, { -1707, 10, -2 }, { 131, 10, -2 }, { -77, 10, -2 }, { -56, 10, -2 }, { -57, 10, -2 }, { -47, 10, -2 }, { -79, 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 { 980516, 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 { 2752, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 166, 128, 8, 152, 73, 13, 44, 117, 32, 167, 122, 52, 105, 116, 22, 127, 170, 30, 64, 134, 58, 79, 139, 163, 80, 124, 41, 21, 103, 42, 34, 86, 23, 137, 112, 138, 38, 151, 143, 161, 169, 66, 48, 90, 126, 10, 106, 147, 63, 65, 162, 101, 72, 74, 109, 81, 40, 148, 172, 97, 18, 75, 12, 98, 6, 7, 71, 37, 20, 25, 130, 160, 140, 4, 108, 168, 50, 141, 92, 107, 31, 104, 136, 45, 11, 173, 55, 171, 16, 118, 47, 35, 131, 36, 123, 57, 100, 88, 82, 54, 3, 142, 120, 5, 61, 2, 155, 15, 156, 53, 165, 129, 158, 145, 89, 85, 28, 154, 157, 99, 135, 17, 76, 60, 164, 49, 43, 144, 51, 56, 159, 70, 29, 111, 133, 153, 113, 132, 121, 14, 78, 110, 69, 68, 96, 27, 91, 174, 93, 115, 83, 84, 19, 46, 150, 26, 39, 119, 114, 94, 33, 95, 146, 77, 125, 67, 9, 149, 102, 62, 87, 24, 59 } } } } }, 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 { "30", "1 -0.38", "11 -0.15", "12 -0.15", "13 -0.14", "14 -0.15", "15 -0.15", "16 0.44", "17 0.44", "18 0.5", "19 -0.14", "2 -0.19", "20 0.19", "21 0.19", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.19", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.73", "40 0.37", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "5 -0.73", "6 0.14", "7 -0.14" } }, { 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 { 7, 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 { "6", "1 1 acceptor", "1 4 donor", "1 5 donor", "4 6 8 9 10 hydrophobe", "6 19 20 21 22 23 24 rings", "6 7 11 12 13 14 15 rings" } } }, count { heavy-atom 24, 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 } } }