PC-Compounds ::= { { id { id cid 71083608 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15 }, aid2 { 16, 34, 16, 4, 5, 17, 18, 7, 8, 19, 6, 20, 21, 9, 10, 22, 23, 24, 11, 25, 12, 26, 13, 27, 15, 28, 14, 29, 14, 30, 16, 31, 32, 33 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 3, top 7, bottom 8, below 19, parity any, type tetrahedral }, planar { left 8, ltop 4, lbottom 25, right 11, rtop 28, rbottom 15, parity opposite, type planar } }, 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 }, conformers { { x { { 51889, 10, -4 }, { 51169, 10, -4 }, { -19014, 10, -4 }, { -34214, 10, -4 }, { -11685, 10, -4 }, { 3247, 10, -4 }, { -40074, 10, -4 }, { -41344, 10, -4 }, { 873, 10, -3 }, { 11573, 10, -4 }, { -48606, 10, -4 }, { 22537, 10, -4 }, { 25381, 10, -4 }, { 30863, 10, -4 }, { -5571, 10, -3 }, { 4526, 10, -3 }, { -17148, 10, -4 }, { -14506, 10, -4 }, { -35795, 10, -4 }, { -15724, 10, -4 }, { -13754, 10, -4 }, { -38586, 10, -4 }, { -35339, 10, -4 }, { -50835, 10, -4 }, { -40443, 10, -4 }, { 2341, 10, -4 }, { 741, 10, -3 }, { -49544, 10, -4 }, { 26612, 10, -4 }, { 31491, 10, -4 }, { -54313, 10, -4 }, { -51999, 10, -4 }, { -6644, 10, -3 }, { 61587, 10, -4 } }, y { { -7326, 10, -4 }, { 9862, 10, -4 }, { -9591, 10, -4 }, { -10872, 10, -4 }, { -188, 10, -4 }, { 382, 10, -4 }, { -21322, 10, -4 }, { 2274, 10, -4 }, { 9778, 10, -4 }, { -8482, 10, -4 }, { 8363, 10, -4 }, { 10309, 10, -4 }, { -795, 10, -3 }, { 1443, 10, -4 }, { 21333, 10, -4 }, { 1987, 10, -4 }, { -6254, 10, -4 }, { -19579, 10, -4 }, { -14439, 10, -4 }, { 998, 10, -3 }, { -3286, 10, -4 }, { -18496, 10, -4 }, { -31076, 10, -4 }, { -22559, 10, -4 }, { 6913, 10, -4 }, { 16721, 10, -4 }, { -15857, 10, -4 }, { 3778, 10, -4 }, { 17698, 10, -4 }, { -15041, 10, -4 }, { 25312, 10, -4 }, { 28756, 10, -4 }, { 20004, 10, -4 }, { -6877, 10, -4 } }, z { { -533, 10, -3 }, { 9528, 10, -4 }, { 3925, 10, -4 }, { 1568, 10, -4 }, { -5772, 10, -4 }, { -3721, 10, -4 }, { 11111, 10, -4 }, { 36, 10, -2 }, { 5011, 10, -4 }, { -10552, 10, -4 }, { -5891, 10, -4 }, { 6911, 10, -4 }, { -8653, 10, -4 }, { 8, 10, -3 }, { -3879, 10, -4 }, { 2063, 10, -4 }, { 14228, 10, -4 }, { 3151, 10, -4 }, { -8694, 10, -4 }, { -4924, 10, -4 }, { -161, 10, -2 }, { 21595, 10, -4 }, { 9553, 10, -4 }, { 9448, 10, -4 }, { 13398, 10, -4 }, { 10404, 10, -4 }, { -17364, 10, -4 }, { -15699, 10, -4 }, { 13761, 10, -4 }, { -14167, 10, -4 }, { 6222, 10, -4 }, { -1101, 10, -3 }, { -5566, 10, -4 }, { -3919, 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 "043CA65800000001" }, { 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 { 319303, 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 { 35613, 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 { "10366900 7 15267341825060188299", "10912923 1 16950566626838440110", "11089746 13 15913323585565398610", "11471102 20 17703790319084687676", "11545043 162 18335140933745868931", "117890 112 18410853243951774637", "11796584 16 18260832566508094474", "12236239 1 16008749104444328269", "124424 183 18272652359434539137", "12500047 106 18408603669521953403", "12507557 5 18060421360823924953", "13675066 3 18271809068106832314", "14251718 22 10591756589046524094", "14251731 8 18335423452167425997", "14252887 29 17917162658067999038", "14350574 20 10665232531493454045", "15242439 84 18413671296812170661", "15375358 24 18343303660667653223", "16079462 125 18272638056893244008", "17844677 252 18261401103828449433", "18186145 218 13767929069560907167", "19489759 90 18408318900410594379", "200 152 16558749001561130153", "20279233 1 18342746221436893055", "20645477 56 18334579019465030437", "20645477 70 17632018537682327983", "21054139 6 13470396764793072557", "21150785 3 10519699047218247208", "21421861 104 17387401346808104770", "220451 1 17095241410920304426", "22485316 2 18334012795844741938", "23402539 116 18113894978895114031", "23402655 69 17560797693831879381", "23557571 272 18410296939029788731", "23559900 14 18337397045712253774", "26918003 58 18413670210064222970", "312423 11 16806465771669870383", "3545911 37 18412829075653831723", "4072396 5 18059000697470020874", "4214541 1 18334577958201867961", "5104073 3 17676491708488266369", "542803 24 16732704947529983948", "59755656 520 18187638086632644415", "633830 44 18261666073356410150" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 31753, 10, -2 }, { 1264, 10, -2 }, { 167, 10, -2 }, { 99, 10, -2 }, { 133, 10, -2 }, { 5, 10, -2 }, { 0, 10, 0 }, { -319, 10, -2 }, { 78, 10, -2 }, { 266, 10, -2 }, { 26, 10, -2 }, { -16, 10, -2 }, { 13, 10, -2 }, { 168, 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 { 641772, 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 { 1859, 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, 66, 64, 43, 5, 59, 70, 36, 21, 61, 41, 51, 6, 74, 39, 34, 60, 58, 35, 73, 49, 68, 55, 12, 62, 44, 53, 9, 48, 67, 65, 32, 19, 72, 45, 24, 71, 15, 37, 7, 46, 11, 29, 40, 16, 38, 17, 2, 25, 23, 42, 69, 3, 52, 8, 50, 56, 54, 33, 63, 26, 28, 57, 31, 4, 20, 14, 27, 10, 18, 47, 13, 30, 22 } } } } }, 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 { "21", "1 -0.65", "10 -0.15", "11 -0.29", "12 -0.15", "13 -0.15", "14 0.09", "15 0.14", "16 0.63", "2 -0.57", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "30 0.15", "34 0.5", "4 0.14", "5 0.14", "6 -0.14", "8 -0.29", "9 -0.15" } }, { 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 { 5, 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 { "7", "1 1 acceptor", "1 15 hydrophobe", "1 2 acceptor", "1 7 hydrophobe", "3 1 2 16 anion", "4 3 4 5 8 hydrophobe", "6 6 9 10 12 13 14 rings" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }