PC-Compounds ::= { { id { id cid 62923222 }, 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 { s, o, o, n, n, 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, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 14, 14, 15, 16, 17, 17, 18, 19, 20, 20 }, aid2 { 11, 18, 14, 20, 16, 20, 7, 8, 24, 11, 13, 7, 9, 10, 21, 22, 23, 11, 25, 26, 27, 28, 29, 30, 31, 32, 13, 15, 17, 18, 15, 16, 33, 19, 19, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, 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, 37, 38 }, conformers { { x { { -14982, 10, -4 }, { 53366, 10, -4 }, { 56075, 10, -4 }, { -39152, 10, -4 }, { -5813, 10, -4 }, { -6221, 10, -3 }, { -52149, 10, -4 }, { -30127, 10, -4 }, { -7567, 10, -3 }, { -64364, 10, -4 }, { -16655, 10, -4 }, { 17834, 10, -4 }, { 4654, 10, -4 }, { 41444, 10, -4 }, { 28976, 10, -4 }, { 42991, 10, -4 }, { 19415, 10, -4 }, { 1622, 10, -4 }, { 32155, 10, -4 }, { 6259, 10, -3 }, { -58072, 10, -4 }, { -50939, 10, -4 }, { -56313, 10, -4 }, { -3515, 10, -3 }, { -34408, 10, -4 }, { -28634, 10, -4 }, { -74332, 10, -4 }, { -82529, 10, -4 }, { -80413, 10, -4 }, { -55127, 10, -4 }, { -71729, 10, -4 }, { -68046, 10, -4 }, { 28211, 10, -4 }, { 10782, 10, -4 }, { 7905, 10, -4 }, { 33419, 10, -4 }, { 68638, 10, -4 }, { 69227, 10, -4 } }, y { { 2241, 10, -3 }, { 10056, 10, -4 }, { -13846, 10, -4 }, { -1111, 10, -4 }, { -327, 10, -4 }, { -8694, 10, -4 }, { -4985, 10, -4 }, { 2964, 10, -4 }, { -13318, 10, -4 }, { 3297, 10, -4 }, { 7076, 10, -4 }, { 927, 10, -4 }, { 6542, 10, -4 }, { 3492, 10, -4 }, { 9353, 10, -4 }, { -10157, 10, -4 }, { -13018, 10, -4 }, { 19028, 10, -4 }, { -18697, 10, -4 }, { -992, 10, -4 }, { -16944, 10, -4 }, { -13589, 10, -4 }, { 3226, 10, -4 }, { -8966, 10, -4 }, { 113, 10, -2 }, { -5321, 10, -4 }, { -22048, 10, -4 }, { -1613, 10, -3 }, { -5414, 10, -4 }, { 6166, 10, -4 }, { 898, 10, -4 }, { 12007, 10, -4 }, { 20145, 10, -4 }, { -19636, 10, -4 }, { 26221, 10, -4 }, { -29443, 10, -4 }, { 251, 10, -4 }, { -775, 10, -4 } }, z { { 1474, 10, -4 }, { 526, 10, -4 }, { 1996, 10, -4 }, { -693, 10, -4 }, { -6725, 10, -4 }, { 4952, 10, -4 }, { -6079, 10, -4 }, { -11363, 10, -4 }, { -69, 10, -3 }, { 14224, 10, -4 }, { -6048, 10, -4 }, { -125, 10, -4 }, { -891, 10, -4 }, { 517, 10, -4 }, { -236, 10, -4 }, { 1355, 10, -4 }, { 731, 10, -4 }, { 4118, 10, -4 }, { 1486, 10, -4 }, { 147, 10, -3 }, { 10898, 10, -4 }, { -12781, 10, -4 }, { -12057, 10, -4 }, { 4436, 10, -4 }, { -17076, 10, -4 }, { -18404, 10, -4 }, { -7162, 10, -4 }, { 737, 10, -3 }, { -6604, 10, -4 }, { 19352, 10, -4 }, { 21973, 10, -4 }, { 8692, 10, -4 }, { -105, 10, -3 }, { 874, 10, -4 }, { 9186, 10, -4 }, { 2158, 10, -4 }, { 10527, 10, -4 }, { -725, 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 "03C021D600000001" }, { 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 { 339272, 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 { 45826, 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 { "10299344 5 18342460356987716519", "106641 1 17632574993871764603", "11578080 2 16986572412066587802", "12236239 1 17775287174956012945", "12516196 113 18341894108494059313", "12596602 18 17561365106330122747", "13103583 49 18131360722020162147", "13402501 40 18259988197539105483", "13685833 64 18334015012780927283", "13885169 127 18260263024523204613", "13899415 154 17917715733585729920", "13968360 50 12107775316226780041", "1420 363 18113338608921364695", "14251757 52 14404897046748403138", "14251764 18 18131353029617664311", "14350574 20 18186800279165602941", "14849402 71 17916022545888073529", "15183329 4 8286204954529842455", "15527383 91 18060136561637667377", "15537594 2 18271800229112032711", "15716309 27 18411981369384704839", "15927050 60 17623566862572684348", "17492 89 18123185706511953198", "17834072 8 9079116678711583488", "17844677 252 18260269642503662789", "18006028 8 18413105074605528661", "1813 80 18336560347628786805", "18335252 114 9151179718921452539", "200 152 18411131416309507884", "20157964 124 8646497327224822137", "20281389 69 12319740258618871251", "21049683 271 18262804080713692396", "21054139 6 12540698158750743817", "21150785 3 16805330994118348598", "21267235 1 18341897360111330542", "21521239 73 13984652633854193400", "21521721 280 18341612672277640568", "21623969 137 18410015433693479599", "22224240 67 17060615616418613319", "22950370 63 18341893004703229973", "23035841 295 18408322189944177507", "23522609 53 18196963100097792153", "23622692 88 16128654163442587361", "23845131 108 16980983250591523201", "2767999 5 8935001469161099007", "314194 84 18342168977790184135", "33382 64 18259702272601171083", "34797466 226 17632299000038591612", "351380 3 18412541016265721367", "4325135 7 18113902680172415590", "4340502 62 17676483956388554882", "4463277 17 18342455941598000781", "465052 167 18343023315388634975", "5104073 3 18199178495736073856", "5283156 175 14490463176194179505", "5385378 56 14548474509319151655", "59682541 35 18340480166827050592", "9862886 166 17312829298721670107", "999808 66 17895485816976885251" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39374, 10, -2 }, { 1808, 10, -2 }, { 18, 10, -1 }, { 86, 10, -2 }, { 1799, 10, -2 }, { 34, 10, -2 }, { -4, 10, -2 }, { -799, 10, -2 }, { -31, 10, -1 }, { -32, 10, -2 }, { -16, 10, -2 }, { 108, 10, -2 }, { 6, 10, -2 }, { -23, 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 { 828816, 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 { 227, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 47, 55, 51, 44, 56, 35, 18, 34, 41, 22, 21, 49, 57, 14, 27, 48, 45, 33, 23, 16, 60, 17, 32, 26, 31, 6, 46, 24, 28, 5, 9, 39, 19, 36, 29, 40, 30, 8, 50, 43, 7, 52, 54, 10, 42, 2, 58, 20, 37, 38, 25, 3, 12, 59, 4, 15, 11, 53, 13 } } } } }, 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 { "22", "1 -0.08", "11 0.2", "12 0.05", "13 0.17", "14 0.08", "15 -0.15", "16 0.08", "17 -0.15", "18 -0.11", "19 -0.15", "2 -0.36", "20 0.56", "24 0.36", "3 -0.36", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.9", "5 -0.57", "7 0.27", "8 0.45" } }, { 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 { 56, 10, -1 } }, { 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 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 acceptor", "3 6 9 10 hydrophobe", "5 1 5 11 13 18 rings", "5 2 3 14 16 20 rings", "6 12 14 15 16 17 19 rings" } } }, count { heavy-atom 20, 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 1 } } }