PC-Compounds ::= { { id { id cid 66166 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16 }, aid2 { 17, 35, 18, 36, 4, 5, 6, 7, 8, 19, 20, 9, 11, 10, 12, 21, 22, 23, 24, 25, 26, 13, 27, 14, 28, 15, 29, 16, 30, 17, 31, 18, 32, 17, 33, 18, 34 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, 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 }, conformers { { x { { 47597, 10, -4 }, { -44385, 10, -4 }, { 78, 10, -4 }, { -967, 10, -4 }, { 13178, 10, -4 }, { -12113, 10, -4 }, { 836, 10, -4 }, { -13574, 10, -4 }, { 15171, 10, -4 }, { -13368, 10, -4 }, { 2185, 10, -3 }, { -20971, 10, -4 }, { 26923, 10, -4 }, { -24364, 10, -4 }, { 33601, 10, -4 }, { -31967, 10, -4 }, { 36138, 10, -4 }, { -33664, 10, -4 }, { 7549, 10, -4 }, { -493, 10, -4 }, { -7816, 10, -4 }, { 1579, 10, -4 }, { 9706, 10, -4 }, { -13334, 10, -4 }, { -14299, 10, -4 }, { -22674, 10, -4 }, { 8092, 10, -4 }, { -6225, 10, -4 }, { 2047, 10, -3 }, { -2014, 10, -3 }, { 28771, 10, -4 }, { -25567, 10, -4 }, { 40748, 10, -4 }, { -39183, 10, -4 }, { 47703, 10, -4 }, { -43967, 10, -4 } }, y { { 17605, 10, -4 }, { 21723, 10, -4 }, { -12398, 10, -4 }, { -23926, 10, -4 }, { -4122, 10, -4 }, { -3037, 10, -4 }, { -19147, 10, -4 }, { -32553, 10, -4 }, { 6091, 10, -4 }, { 3689, 10, -4 }, { -7611, 10, -4 }, { -2011, 10, -4 }, { 13504, 10, -4 }, { 12121, 10, -4 }, { -197, 10, -4 }, { 6421, 10, -4 }, { 1036, 10, -3 }, { 13486, 10, -4 }, { -3078, 10, -3 }, { -19919, 10, -4 }, { -25519, 10, -4 }, { -11988, 10, -4 }, { -25583, 10, -4 }, { -39977, 10, -4 }, { -38056, 10, -4 }, { -26632, 10, -4 }, { 8747, 10, -4 }, { 2775, 10, -4 }, { -15661, 10, -4 }, { -7261, 10, -4 }, { 21719, 10, -4 }, { 17578, 10, -4 }, { -2684, 10, -4 }, { 745, 10, -3 }, { 24496, 10, -4 }, { 25797, 10, -4 } }, z { { 2018, 10, -4 }, { 3509, 10, -4 }, { -2967, 10, -4 }, { 7668, 10, -4 }, { -159, 10, -3 }, { -1192, 10, -4 }, { -16958, 10, -4 }, { 7037, 10, -4 }, { -10403, 10, -4 }, { 10649, 10, -4 }, { 8342, 10, -4 }, { -11563, 10, -4 }, { -9171, 10, -4 }, { 12249, 10, -4 }, { 9574, 10, -4 }, { -9963, 10, -4 }, { 817, 10, -4 }, { 1943, 10, -4 }, { 656, 10, -3 }, { 17877, 10, -4 }, { -19063, 10, -4 }, { -25226, 10, -4 }, { -17638, 10, -4 }, { 1509, 10, -3 }, { -2379, 10, -4 }, { 8342, 10, -4 }, { -18175, 10, -4 }, { 1876, 10, -3 }, { 15423, 10, -4 }, { -20987, 10, -4 }, { -16041, 10, -4 }, { 21569, 10, -4 }, { 17374, 10, -4 }, { -18023, 10, -4 }, { -4845, 10, -4 }, { 12332, 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 "0001027600000001" }, { 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 { 670914, 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 { 30447, 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 { "10498660 4 17560796598409763521", "11640471 11 18342168938702786177", "12403259 327 15936702492543382945", "12491281 212 18202278126119969626", "12633257 1 16225774029281269912", "12788726 201 17901960960104204742", "12892183 10 16298661685825736520", "13571099 52 18337394838051187887", "13583140 156 17022900194137252681", "13764800 53 18200325431865366962", "14142880 1 18337101392800449341", "14178342 30 18043236041658898178", "14787075 74 18272090535142396723", "15309172 13 18186516579395676935", "15342168 16 18334301954734405101", "15375462 189 8214134196506803844", "15534591 1 18341891926297368390", "15775835 57 18341890775151304360", "15906896 17 18340203119355622767", "16945 1 18115301164141564326", "1741750 31 18411418453363585024", "1813 80 17408247958374999302", "18186145 218 18337389335886929959", "18981168 100 18125752108089275438", "19765921 60 18271239422610509771", "20157964 124 18046620106838034941", "20361792 2 9079106739856541265", "204376 136 18334575724565718563", "20510252 161 18122065565939736594", "20645476 183 18411978095865140780", "21524375 3 18343016662167691047", "21713013 43 13110952124522807353", "21731228 192 18187366523459134499", "21731516 1 8862939463716776932", "2255824 54 17981612563554830639", "23184049 59 18040712533149236356", "23402539 116 17489575762895860484", "23419403 2 17476346675356079287", "23557571 272 16773506784913154685", "23558518 356 18187932836457059346", "23559900 14 17275383210367120944", "283562 15 17828479503309806810", "298252 57 17703781505495616639", "305870 269 18263924341348696971", "394222 165 18126001564522618835", "4028521 119 17632577149565954752", "4340502 62 18335992961411530521", "474 4 18339360747588013665", "5104073 3 18042673083432281152", "6333272 397 18335707122136188667", "633830 44 18270117903264386487", "6992083 37 17749667506004025830", "7364860 26 17557141709894499735", "7832392 63 18334857264367962628", "81228 2 17900277582153640883", "9981440 41 17988348378045159194" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 35869, 10, -2 }, { 678, 10, -2 }, { 262, 10, -2 }, { 134, 10, -2 }, { 215, 10, -2 }, { 186, 10, -2 }, { 23, 10, -2 }, { -617, 10, -2 }, { -82, 10, -2 }, { -117, 10, -2 }, { -41, 10, -2 }, { -21, 10, -2 }, { 21, 10, -2 }, { -4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 771673, 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 { 1987, 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 "2010.05.05" }, value ivec { 1, 3, 5, 4, 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 { "25", "1 -0.53", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.08", "18 0.08", "2 -0.53", "27 0.15", "28 0.15", "29 0.15", "3 0.29", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.45", "36 0.45", "5 -0.14", "6 -0.14", "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 { 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 { "6", "1 1 donor", "1 2 donor", "1 7 hydrophobe", "1 8 hydrophobe", "6 5 9 11 13 15 17 rings", "6 6 10 12 14 16 18 rings" } } }, count { heavy-atom 18, 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 } } }