PC-Compounds ::= { { id { id cid 59638968 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14 }, aid2 { 10, 31, 12, 32, 4, 6, 7, 8, 5, 15, 16, 9, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 10, 11, 13, 12, 28, 14, 14, 29, 30 }, order { 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, double, single, single, double, 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 }, conformers { { x { { 4602, 10, -4 }, { 36838, 10, -4 }, { -31582, 10, -4 }, { -16493, 10, -4 }, { -7202, 10, -4 }, { -36981, 10, -4 }, { -33241, 10, -4 }, { -39848, 10, -4 }, { 7264, 10, -4 }, { 1246, 10, -3 }, { 15454, 10, -4 }, { 28843, 10, -4 }, { 25849, 10, -4 }, { 34038, 10, -4 }, { -1321, 10, -3 }, { -15309, 10, -4 }, { -9714, 10, -4 }, { -8335, 10, -4 }, { -32199, 10, -4 }, { -47756, 10, -4 }, { -35347, 10, -4 }, { -29016, 10, -4 }, { -2851, 10, -3 }, { -43855, 10, -4 }, { -38921, 10, -4 }, { -50484, 10, -4 }, { -36454, 10, -4 }, { 11419, 10, -4 }, { 30031, 10, -4 }, { 4446, 10, -3 }, { 9909, 10, -4 }, { 31615, 10, -4 } }, y { { -24208, 10, -4 }, { 20444, 10, -4 }, { 2574, 10, -4 }, { 384, 10, -4 }, { 1098, 10, -4 }, { -8078, 10, -4 }, { 16425, 10, -4 }, { 2301, 10, -4 }, { -511, 10, -4 }, { -13094, 10, -4 }, { 1076, 10, -3 }, { 9448, 10, -4 }, { -14408, 10, -4 }, { -3136, 10, -4 }, { 7841, 10, -4 }, { -9347, 10, -4 }, { -666, 10, -3 }, { 10649, 10, -4 }, { -7518, 10, -4 }, { -6841, 10, -4 }, { -18157, 10, -4 }, { 16809, 10, -4 }, { 24274, 10, -4 }, { 19004, 10, -4 }, { -7396, 10, -4 }, { 4035, 10, -4 }, { 10014, 10, -4 }, { 20586, 10, -4 }, { -2415, 10, -3 }, { -4221, 10, -4 }, { -31984, 10, -4 }, { 28288, 10, -4 } }, z { { -1243, 10, -4 }, { 1302, 10, -4 }, { 1589, 10, -4 }, { 4503, 10, -4 }, { -7689, 10, -4 }, { -8095, 10, -4 }, { -497, 10, -3 }, { 1455, 10, -3 }, { -368, 10, -3 }, { -647, 10, -4 }, { -3023, 10, -4 }, { 664, 10, -4 }, { 3041, 10, -4 }, { 3697, 10, -4 }, { 11883, 10, -4 }, { 9452, 10, -4 }, { -15012, 10, -4 }, { -12925, 10, -4 }, { -17926, 10, -4 }, { -9686, 10, -4 }, { -4121, 10, -4 }, { -1506, 10, -3 }, { 1038, 10, -4 }, { -5945, 10, -4 }, { 19564, 10, -4 }, { 12565, 10, -4 }, { 21554, 10, -4 }, { -5354, 10, -4 }, { 543, 10, -3 }, { 6577, 10, -4 }, { 1196, 10, -4 }, { -111, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "038E04B800000001" }, { 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 { 357874, 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 { 20297, 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 { "10219947 1 18333448746463829092", "10465860 228 18200039434314259352", "10608611 8 18262233322593525093", "10980938 120 18411979169902422308", "11471102 22 18261117339649754122", "11615757 297 18202846552035439153", "12251169 10 17968099762811315969", "12346645 44 18412543249258273156", "12390115 104 17906467871879490584", "12932764 1 18339652152734789109", "13296908 3 17530689783912841643", "14123255 52 18267019638759847556", "14144814 61 18410573981136052213", "14251717 144 18410284813672727367", "14289901 80 18411695474464536633", "14325111 11 18410853269731842181", "14415576 193 18408886209159865356", "14445660 50 18202290186725643145", "14897335 6 18339918337591067502", "15219456 202 18260265209627576741", "15442244 35 17979634528813339489", "15501101 241 18260266317808130684", "15502708 68 18409727331302461410", "15775835 57 18201722881153274009", "18186145 218 18201443570871670676", "19050596 39 18342458132088993411", "19422 9 17918274242495292863", "200 152 18342726426238295317", "201361 129 18271815566197120624", "20279233 1 16950559978640457523", "204376 136 18337393867283187752", "20645477 56 18042688304564333957", "20645477 70 18337381635401224799", "21524375 3 18271240650812894206", "21730867 7 18335422343944531310", "22854114 111 18411420613447499664", "22854114 59 18409449202115661489", "23402539 116 17894905270220230439", "23402655 69 18341327812450066493", "2748010 2 18117539761737407036", "276578 36 18412832412548093024", "3248919 1 17313111843187266197", "4990 188 18060149747318940420", "5104073 3 18335421240523201913", "581208 293 18409442592197792774", "6333272 397 18337952427679857760", "633830 44 18059868258803407733", "77492 1 17846771901781698175", "81228 2 16879628168440196301" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 27637, 10, -2 }, { 765, 10, -2 }, { 184, 10, -2 }, { 93, 10, -2 }, { 316, 10, -2 }, { 18, 10, -2 }, { 15, 10, -2 }, { -187, 10, -2 }, { 122, 10, -2 }, { -117, 10, -2 }, { -13, 10, -2 }, { 86, 10, -2 }, { 0, 10, 0 }, { -9, 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 { 561139, 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 { 1626, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 5, 4, 6, 3, 7, 8, 2 } } } } }, 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 { "14", "1 -0.53", "10 0.08", "11 -0.15", "12 0.08", "13 -0.15", "14 -0.15", "2 -0.53", "28 0.15", "29 0.15", "30 0.15", "31 0.45", "32 0.45", "5 0.14", "9 -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 { 3, 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 { "4", "1 1 donor", "1 2 donor", "4 3 6 7 8 hydrophobe", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 14, 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 22 } } }