PC-Compounds ::= { { id { id cid 5329275 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 18, 18, 19, 19, 20, 21, 21 }, aid2 { 17, 20, 34, 22, 35, 8, 9, 25, 23, 7, 8, 10, 9, 11, 12, 24, 13, 26, 15, 27, 14, 28, 14, 29, 30, 17, 23, 17, 18, 19, 20, 31, 21, 32, 22, 22, 33 }, order { double, single, single, single, single, single, single, single, triple, single, single, double, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single } }, stereo { planar { left 11, ltop 7, lbottom 27, right 15, rtop 17, rbottom 23, parity same, 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, 35 }, conformers { { x { { -11025, 10, -4 }, { -55518, 10, -4 }, { -65021, 10, -4 }, { 36776, 10, -4 }, { -6474, 10, -4 }, { 36075, 10, -4 }, { 2301, 10, -3 }, { 4452, 10, -3 }, { 23762, 10, -4 }, { 41542, 10, -4 }, { 11133, 10, -4 }, { 58215, 10, -4 }, { 55225, 10, -4 }, { 63414, 10, -4 }, { -1768, 10, -4 }, { -26649, 10, -4 }, { -12897, 10, -4 }, { -3463, 10, -3 }, { -31198, 10, -4 }, { -47601, 10, -4 }, { -44168, 10, -4 }, { -5237, 10, -3 }, { -4352, 10, -4 }, { 16549, 10, -4 }, { 40229, 10, -4 }, { 35311, 10, -4 }, { 12539, 10, -4 }, { 64599, 10, -4 }, { 59498, 10, -4 }, { 74015, 10, -4 }, { -30919, 10, -4 }, { -24867, 10, -4 }, { -47824, 10, -4 }, { -62501, 10, -4 }, { -70508, 10, -4 } }, y { { 21936, 10, -4 }, { -9667, 10, -4 }, { -3521, 10, -4 }, { -19708, 10, -4 }, { -2175, 10, -3 }, { 2562, 10, -4 }, { -2371, 10, -4 }, { -8519, 10, -4 }, { -16094, 10, -4 }, { 15429, 10, -4 }, { 5054, 10, -4 }, { -7371, 10, -4 }, { 1673, 10, -3 }, { 5492, 10, -4 }, { 1184, 10, -4 }, { 7085, 10, -4 }, { 1089, 10, -3 }, { 462, 10, -4 }, { 10226, 10, -4 }, { -3141, 10, -4 }, { 6623, 10, -4 }, { -59, 10, -4 }, { -11474, 10, -4 }, { -23819, 10, -4 }, { -29207, 10, -4 }, { 24302, 10, -4 }, { 1508, 10, -3 }, { -16113, 10, -4 }, { 2663, 10, -3 }, { 6734, 10, -4 }, { -1939, 10, -4 }, { 15429, 10, -4 }, { 9051, 10, -4 }, { -14493, 10, -4 }, { -4763, 10, -4 } }, z { { 9956, 10, -4 }, { 15551, 10, -4 }, { -983, 10, -3 }, { 1989, 10, -4 }, { -8647, 10, -4 }, { 864, 10, -4 }, { 3596, 10, -4 }, { -97, 10, -4 }, { 4228, 10, -4 }, { -889, 10, -4 }, { 5408, 10, -4 }, { -2733, 10, -4 }, { -3534, 10, -4 }, { -4437, 10, -4 }, { 2367, 10, -4 }, { 109, 10, -3 }, { 495, 10, -3 }, { 10243, 10, -4 }, { -11589, 10, -4 }, { 6592, 10, -4 }, { -15239, 10, -4 }, { -6149, 10, -4 }, { -3689, 10, -4 }, { 6462, 10, -4 }, { 1976, 10, -4 }, { -227, 10, -4 }, { 9418, 10, -4 }, { -3438, 10, -4 }, { -4897, 10, -4 }, { -6498, 10, -4 }, { 20171, 10, -4 }, { -18718, 10, -4 }, { -2518, 10, -3 }, { 10841, 10, -4 }, { -1919, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0051517B00000004" }, { 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 { 645033, 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 { 45767, 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 17968653930469642992", "10835480 77 18114174216553073029", "11128504 68 17847058900397886420", "11287383 113 18040155123693103408", "12166972 35 18113905970276250012", "12236239 1 17917996061726843152", "12730499 353 18261116275136454074", "12788726 201 17703512099297743976", "13533116 47 18131634452997024502", "13583140 156 17894633655686623787", "13862211 1 18202560661668863203", "13911987 19 18342167865477791053", "14528608 73 18408884031927911844", "14840074 17 18131351921009986029", "15183329 4 18060422417570645454", "15537594 2 17917705803478728471", "15799311 1 16773526537267581742", "15961568 22 16732989756082312660", "17844677 252 18409170982555720053", "1813 80 17561089107168104417", "19141452 34 8934991560550455432", "19489759 90 16226047790702035937", "200 152 18341610391175336881", "20645477 70 18338800014281179362", "21033648 29 18335404777502631469", "21033650 10 16198778803233221944", "21267235 1 18341905056771911026", "2297311 6 14979961380392455033", "23402539 116 17846779581088615537", "23522609 53 17488205813914681481", "23559900 14 17749388208760850281", "23569943 247 16557364634659906742", "300161 21 15430029946667479345", "335352 9 18409172109297855390", "34797466 226 17168155532789628407", "351380 3 17561079206967300013", "3545911 37 18408326601292113936", "4325135 7 18411980269192491389", "4340502 62 17530685411557351402", "474 4 18041285452354981740", "474229 33 18342459240048527119", "5104073 3 18261954033559944488", "5283173 99 17531520988839295501", "542803 24 17346883346928913128" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44576, 10, -2 }, { 1585, 10, -2 }, { 175, 10, -2 }, { 109, 10, -2 }, { 28, 10, -2 }, { 17, 10, -2 }, { 5, 10, -2 }, { -67, 10, -2 }, { 235, 10, -2 }, { 133, 10, -2 }, { 0, 10, 0 }, { -157, 10, -2 }, { -6, 10, -2 }, { 26, 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 { 991129, 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 { 2362, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 73, 94, 109, 46, 42, 30, 79, 92, 7, 25, 9, 18, 72, 52, 88, 98, 16, 32, 51, 82, 96, 71, 8, 78, 37, 105, 5, 41, 55, 29, 11, 84, 39, 89, 22, 26, 74, 3, 107, 27, 23, 49, 35, 77, 12, 43, 62, 2, 53, 103, 40, 28, 17, 34, 21, 44, 80, 47, 104, 95, 112, 45, 54, 58, 19, 76, 85, 10, 57, 14, 90, 31, 59, 24, 75, 86, 65, 6, 50, 91, 13, 56, 93, 33, 81, 110, 70, 38, 61, 64, 108, 83, 111, 68, 87, 67, 20, 1, 69, 60, 102, 106, 66, 48, 15, 99, 63, 36, 101, 97, 100 } } } } }, 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 { "34", "1 -0.57", "10 -0.15", "11 -0.1", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.08", "16 0.09", "17 0.47", "18 -0.15", "19 -0.15", "2 -0.53", "20 0.08", "21 -0.15", "22 0.08", "23 0.49", "24 0.15", "25 0.27", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.45", "35 0.45", "4 0.03", "5 -0.56", "7 -0.05", "8 -0.15", "9 -0.3" } }, { 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 { "9", "1 1 acceptor", "1 2 donor", "1 3 donor", "1 4 cation", "1 4 donor", "1 5 acceptor", "5 4 6 7 8 9 rings", "6 16 18 19 20 21 22 rings", "6 6 8 10 12 13 14 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 46 } } }