PC-Compounds ::= { { id { id cid 70806311 }, 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 }, element { o, 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, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16 }, aid2 { 12, 38, 3, 4, 5, 6, 7, 8, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 10, 11, 9, 27, 14, 15, 12, 28, 13, 29, 16, 16, 30, 31, 32, 33, 34, 35, 36, 37 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 2, top 7, bottom 8, below 17, 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 }, conformers { { x { { -39544, 10, -4 }, { 11473, 10, -4 }, { 821, 10, -3 }, { 11222, 10, -4 }, { 1764, 10, -4 }, { 25763, 10, -4 }, { -5925, 10, -4 }, { 18602, 10, -4 }, { 23148, 10, -4 }, { -1641, 10, -3 }, { -8344, 10, -4 }, { -29314, 10, -4 }, { -21249, 10, -4 }, { 33256, 10, -4 }, { 19082, 10, -4 }, { -31734, 10, -4 }, { 8937, 10, -4 }, { 1386, 10, -4 }, { 13359, 10, -4 }, { 18695, 10, -4 }, { 4969, 10, -4 }, { -8359, 10, -4 }, { 1259, 10, -4 }, { 26733, 10, -4 }, { 28138, 10, -4 }, { 3344, 10, -3 }, { 22532, 10, -4 }, { -14609, 10, -4 }, { -477, 10, -4 }, { -23144, 10, -4 }, { 29185, 10, -4 }, { 36114, 10, -4 }, { 42364, 10, -4 }, { 27698, 10, -4 }, { 11197, 10, -4 }, { 15314, 10, -4 }, { -41743, 10, -4 }, { -4775, 10, -3 } }, y { { -463, 10, -4 }, { 19338, 10, -4 }, { 4196, 10, -4 }, { 21728, 10, -4 }, { 29372, 10, -4 }, { 22684, 10, -4 }, { -353, 10, -4 }, { -5381, 10, -4 }, { -16847, 10, -4 }, { 1684, 10, -4 }, { -6535, 10, -4 }, { -2462, 10, -4 }, { -10679, 10, -4 }, { -25253, 10, -4 }, { -22384, 10, -4 }, { -8644, 10, -4 }, { 3457, 10, -4 }, { 19569, 10, -4 }, { 32256, 10, -4 }, { 15886, 10, -4 }, { 39713, 10, -4 }, { 28449, 10, -4 }, { 27825, 10, -4 }, { 20777, 10, -4 }, { 33253, 10, -4 }, { 16841, 10, -4 }, { -2892, 10, -4 }, { 645, 10, -3 }, { -811, 10, -3 }, { -15449, 10, -4 }, { -35232, 10, -4 }, { -20913, 10, -4 }, { -26313, 10, -4 }, { -22635, 10, -4 }, { -16616, 10, -4 }, { -32603, 10, -4 }, { -11909, 10, -4 }, { -3935, 10, -4 } }, z { { -13805, 10, -4 }, { 247, 10, -4 }, { -2985, 10, -4 }, { 15519, 10, -4 }, { -6283, 10, -4 }, { -467, 10, -3 }, { 625, 10, -4 }, { 2694, 10, -4 }, { -2745, 10, -4 }, { -8346, 10, -4 }, { 12894, 10, -4 }, { -5051, 10, -4 }, { 1619, 10, -3 }, { 4606, 10, -4 }, { -16109, 10, -4 }, { 7218, 10, -4 }, { -1393, 10, -3 }, { 19808, 10, -4 }, { 17758, 10, -4 }, { 20949, 10, -4 }, { -4567, 10, -4 }, { -2219, 10, -4 }, { -17116, 10, -4 }, { -15417, 10, -4 }, { -2976, 10, -4 }, { 509, 10, -4 }, { 12524, 10, -4 }, { -1795, 10, -3 }, { 20212, 10, -4 }, { 25762, 10, -4 }, { 6545, 10, -4 }, { 14246, 10, -4 }, { -1378, 10, -4 }, { -2286, 10, -3 }, { -20991, 10, -4 }, { -14948, 10, -4 }, { 9911, 10, -4 }, { -9904, 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 "04386B2700000001" }, { 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 { 449079, 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 { "1 1 18122913293783887628", "107287 299 18191877931289530785", "116883 192 18125156039532395013", "12138202 78 18408318891272137668", "12326174 3 18127994055348002668", "12363563 72 18266744580137327134", "12553582 1 18194982754748363274", "12759256 9 18343026600959618222", "13134695 92 18341317933972531596", "13681431 1 18341060644146315468", "14181834 199 18201150035647865966", "14648413 74 18114743866486514725", "14817 1 15809823059765430672", "15219456 202 18114463482325690425", "15309172 13 17905897233248573376", "15490181 7 17619628420521968008", "15852999 172 18046611576161838859", "16945 1 18267871755427501281", "18186145 218 18040981926926236573", "19049666 15 18186522115972589849", "20361792 2 18198916828658304614", "20645477 70 18412259571343394951", "20671657 53 18337394842124972907", "20711985 344 17762630494703308226", "21041028 32 18269288884572278233", "21296965 67 18267297638733131586", "21524375 3 17692261046198149170", "21947302 44 18188760755927391249", "22112679 90 17273724020686158656", "22802520 49 18260552216638287085", "23114952 82 18113339725528570164", "23419403 2 17836886124323271296", "23526113 38 18186794764501330771", "23557571 272 17910111314126990982", "23559900 14 17822290133698637242", "23598291 2 17917440825829876847", "2748010 2 17894914087471655979", "3060560 45 18123748918225966124", "576247 118 18050881881682103270", "5845 1 12688699093432099276", "6049 1 17894923957396082155", "7364860 26 18342744065004354322", "7615 1 17560807640991636547", "77492 1 17346329223154436027", "81228 2 17835813988705815458", "88987 49 16226321625090163075" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 3234, 10, -1 }, { 516, 10, -2 }, { 311, 10, -2 }, { 145, 10, -2 }, { 294, 10, -2 }, { 129, 10, -2 }, { -14, 10, -2 }, { -275, 10, -2 }, { 73, 10, -2 }, { -346, 10, -2 }, { 17, 10, -2 }, { 49, 10, -2 }, { -22, 10, -2 }, { 61, 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 { 653322, 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 { 1914, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 8, 12, 17, 15, 13, 16, 14, 6, 4, 7, 3, 2, 5, 11, 9, 10 } } } } }, 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 { "18", "1 -0.53", "10 -0.15", "11 -0.15", "12 0.08", "13 -0.15", "14 0.14", "15 0.14", "16 -0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.28", "30 0.15", "37 0.15", "38 0.45", "7 -0.14", "8 -0.29", "9 -0.28" } }, { 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", "3 9 14 15 hydrophobe", "4 2 4 5 6 hydrophobe", "6 7 10 11 12 13 16 rings" } } }, count { heavy-atom 16, 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 13 } } }