PC-Compounds ::= { { id { id cid 71491869 }, 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, 39 }, element { f, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22 }, aid2 { 20, 9, 5, 7, 9, 6, 8, 10, 6, 23, 24, 25, 26, 12, 13, 27, 9, 11, 14, 28, 14, 29, 30, 31, 32, 33, 34, 35, 15, 16, 17, 18, 19, 20, 36, 21, 37, 22, 22, 38, 39 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, triple, single, double, single, single, single, double, single, double, 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, 39 }, conformers { { x { { 68303, 10, -4 }, { -35348, 10, -4 }, { -45339, 10, -4 }, { -20187, 10, -4 }, { -43495, 10, -4 }, { -31746, 10, -4 }, { -58836, 10, -4 }, { -21499, 10, -4 }, { -34335, 10, -4 }, { -7066, 10, -4 }, { -8679, 10, -4 }, { -64999, 10, -4 }, { -67412, 10, -4 }, { 39, 10, -3 }, { 14608, 10, -4 }, { 2661, 10, -3 }, { 40901, 10, -4 }, { 47771, 10, -4 }, { 47969, 10, -4 }, { 61708, 10, -4 }, { 61905, 10, -4 }, { 68775, 10, -4 }, { -41713, 10, -4 }, { -52508, 10, -4 }, { -33975, 10, -4 }, { -29169, 10, -4 }, { -58441, 10, -4 }, { -412, 10, -3 }, { -6169, 10, -4 }, { -66836, 10, -4 }, { -58519, 10, -4 }, { -74643, 10, -4 }, { -68987, 10, -4 }, { -62751, 10, -4 }, { -7728, 10, -3 }, { 42408, 10, -4 }, { 42759, 10, -4 }, { 6741, 10, -3 }, { 79625, 10, -4 } }, y { { 18285, 10, -4 }, { 17996, 10, -4 }, { 154, 10, -3 }, { -10124, 10, -4 }, { -8811, 10, -4 }, { -18, 10, -1 }, { 6607, 10, -4 }, { 2023, 10, -4 }, { 8059, 10, -4 }, { -13416, 10, -4 }, { 649, 10, -3 }, { 10641, 10, -4 }, { -3767, 10, -4 }, { -3198, 10, -4 }, { -2764, 10, -4 }, { -2395, 10, -4 }, { -1956, 10, -4 }, { 815, 10, -3 }, { -11635, 10, -4 }, { 858, 10, -3 }, { -11206, 10, -4 }, { -1097, 10, -4 }, { -3597, 10, -4 }, { -14908, 10, -4 }, { -24508, 10, -4 }, { -24168, 10, -4 }, { 15519, 10, -4 }, { -22667, 10, -4 }, { 15774, 10, -4 }, { 209, 10, -3 }, { 17676, 10, -4 }, { 15582, 10, -4 }, { -12784, 10, -4 }, { -6841, 10, -4 }, { 375, 10, -4 }, { 15767, 10, -4 }, { -19576, 10, -4 }, { -18741, 10, -4 }, { -761, 10, -4 } }, z { { -11351, 10, -4 }, { 12852, 10, -4 }, { -215, 10, -4 }, { -3634, 10, -4 }, { -10478, 10, -4 }, { -7383, 10, -4 }, { 1723, 10, -4 }, { 2647, 10, -4 }, { 5676, 10, -4 }, { -5246, 10, -4 }, { 5272, 10, -4 }, { -11614, 10, -4 }, { 8854, 10, -4 }, { 231, 10, -4 }, { 651, 10, -4 }, { 1004, 10, -4 }, { 1422, 10, -4 }, { -5304, 10, -4 }, { 8561, 10, -4 }, { -4891, 10, -4 }, { 8973, 10, -4 }, { 2249, 10, -4 }, { -19966, 10, -4 }, { -11545, 10, -4 }, { 1147, 10, -4 }, { -16048, 10, -4 }, { 8088, 10, -4 }, { -10028, 10, -4 }, { 10233, 10, -4 }, { -18201, 10, -4 }, { -16958, 10, -4 }, { -9992, 10, -4 }, { 2854, 10, -4 }, { 18281, 10, -4 }, { 11192, 10, -4 }, { -10912, 10, -4 }, { 13856, 10, -4 }, { 14531, 10, -4 }, { 2569, 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 "0442E11D00000001" }, { 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 { 312118, 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 { 30548, 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 18335144202479848387", "10595046 47 18410854382761452442", "106641 1 17676494981822473411", "10912923 1 18408600371134639986", "10968037 39 18202282507424305639", "11315181 36 18202565098375147217", "11524674 6 14979954791880832285", "12091667 2 18260828198905532135", "12107183 9 17690842259929609882", "12236239 1 18333730225735669286", "12390115 104 17131284441635058681", "125118 31 17822009783417893548", "12516196 113 15357698586839620766", "12596602 18 17967253104450639987", "13167372 99 18187926140934918956", "13533116 47 18261105237144428114", "14251764 18 18411418436152333687", "14251764 46 15864070966541638539", "14933364 13 17821728325414790660", "15183329 4 18202563977467992272", "15348495 7 15213312962190874780", "1577012 14 18408882971308366694", "15849732 13 17967533476095664959", "17844677 252 16988562429259497024", "19489759 90 17632857520735654627", "20281389 69 18408602556930322936", "21033648 29 16515951658153593892", "21267235 1 17917145118022903575", "220451 1 18343018900057045126", "2215653 11 16343706538838594022", "22224240 67 16081088194743880203", "23081809 10 18410566314699011598", "23402539 116 18060410331395413999", "23536379 177 18113334202179391634", "23559900 14 17703216429533247785", "29717793 49 18342459236592115750", "300161 21 18408881850274312466", "3004659 81 18343303622904737822", "335352 9 18131627899119588933", "34797466 226 16702024205903836168", "3545911 37 17918275337595811178", "397830 11 15792877665794746528", "4073 2 17603873351231207746", "542803 24 18410292519466392510", "59755656 215 16343989100315423910", "59755656 520 17749387083484882427" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42964, 10, -2 }, { 2083, 10, -2 }, { 147, 10, -2 }, { 103, 10, -2 }, { 1158, 10, -2 }, { 2, 10, -2 }, { -2, 10, -2 }, { 42, 10, -1 }, { -66, 10, -2 }, { -1, 10, -2 }, { -16, 10, -2 }, { -43, 10, -2 }, { 1, 10, -1 }, { -16, 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 { 926959, 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 { 238, 10, 0 } } } } }, 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 } } } } }, 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 { "26", "1 -0.19", "10 -0.3", "11 -0.15", "14 0.02", "15 -0.02", "16 -0.07", "17 0.07", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.19", "21 -0.15", "22 -0.15", "28 0.15", "29 0.15", "3 -0.66", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.05", "5 0.3", "6 0.26", "7 0.3", "8 -0.24", "9 0.71" } }, { 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 { 16, 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 { "6", "1 2 acceptor", "1 4 cation", "3 7 12 13 hydrophobe", "5 4 8 10 11 14 rings", "6 17 18 19 20 21 22 rings", "6 3 4 5 6 8 9 rings" } } }, count { heavy-atom 22, 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 } } }