PC-Compounds ::= { { id { id cid 70356703 }, 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, 40, 41, 42, 43, 44 }, element { s, o, n, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 22 }, aid2 { 11, 12, 23, 6, 8, 9, 7, 18, 19, 23, 43, 44, 7, 10, 24, 25, 26, 11, 13, 12, 14, 27, 28, 29, 15, 17, 16, 30, 21, 31, 20, 32, 20, 23, 22, 33, 34, 35, 36, 37, 38, 39, 40, 22, 41, 42 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 10, below 24, parity any, type tetrahedral } }, 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, 40, 41, 42, 43, 44 }, conformers { { x { { -9613, 10, -4 }, { 42236, 10, -4 }, { -715, 10, -3 }, { -4215, 10, -4 }, { 53503, 10, -4 }, { -6243, 10, -4 }, { -4905, 10, -4 }, { 4997, 10, -4 }, { -2006, 10, -3 }, { 5483, 10, -4 }, { 5148, 10, -4 }, { -22392, 10, -4 }, { 17379, 10, -4 }, { -31038, 10, -4 }, { 17216, 10, -4 }, { 29338, 10, -4 }, { -35201, 10, -4 }, { 1421, 10, -4 }, { -17478, 10, -4 }, { 2926, 10, -3 }, { -43736, 10, -4 }, { -45827, 10, -4 }, { 41876, 10, -4 }, { -15185, 10, -4 }, { 4045, 10, -4 }, { -12962, 10, -4 }, { 14252, 10, -4 }, { 8175, 10, -4 }, { 2042, 10, -4 }, { 18241, 10, -4 }, { -30271, 10, -4 }, { 17343, 10, -4 }, { -37036, 10, -4 }, { 2129, 10, -4 }, { -4593, 10, -4 }, { 11624, 10, -4 }, { -24686, 10, -4 }, { -16901, 10, -4 }, { -21494, 10, -4 }, { 38094, 10, -4 }, { -51966, 10, -4 }, { -55679, 10, -4 }, { 5411, 10, -3 }, { 62376, 10, -4 } }, y { { 311, 10, -2 }, { -12105, 10, -4 }, { 118, 10, -4 }, { -37, 10, -1 }, { 7765, 10, -4 }, { -13803, 10, -4 }, { -2288, 10, -3 }, { 7212, 10, -4 }, { 5193, 10, -4 }, { -15009, 10, -4 }, { 21282, 10, -4 }, { 19063, 10, -4 }, { 586, 10, -4 }, { -3315, 10, -4 }, { 28265, 10, -4 }, { 7573, 10, -4 }, { 24042, 10, -4 }, { -44843, 10, -4 }, { -42059, 10, -4 }, { 21429, 10, -4 }, { 1686, 10, -4 }, { 15379, 10, -4 }, { 322, 10, -4 }, { -16282, 10, -4 }, { -20291, 10, -4 }, { -2125, 10, -3 }, { -20484, 10, -4 }, { -5901, 10, -4 }, { -21695, 10, -4 }, { -10076, 10, -4 }, { -14124, 10, -4 }, { 39139, 10, -4 }, { 34755, 10, -4 }, { -55419, 10, -4 }, { -44073, 10, -4 }, { -41551, 10, -4 }, { -40993, 10, -4 }, { -52688, 10, -4 }, { -37021, 10, -4 }, { 27536, 10, -4 }, { -5164, 10, -4 }, { 19316, 10, -4 }, { 17857, 10, -4 }, { 2936, 10, -4 } }, z { { 3153, 10, -4 }, { -2314, 10, -4 }, { 3884, 10, -4 }, { -22, 10, -3 }, { -434, 10, -3 }, { 8477, 10, -4 }, { -3814, 10, -4 }, { 2108, 10, -4 }, { 95, 10, -3 }, { 18184, 10, -4 }, { 1379, 10, -4 }, { 109, 10, -4 }, { 634, 10, -4 }, { -1603, 10, -4 }, { -456, 10, -4 }, { -1237, 10, -4 }, { -2876, 10, -4 }, { -1122, 10, -3 }, { 3352, 10, -4 }, { -1749, 10, -4 }, { -4614, 10, -4 }, { -5218, 10, -4 }, { -257, 10, -3 }, { 14319, 10, -4 }, { -9533, 10, -4 }, { -11072, 10, -4 }, { 14602, 10, -4 }, { 23649, 10, -4 }, { 26243, 10, -4 }, { -69, 10, -3 }, { -1185, 10, -4 }, { -896, 10, -4 }, { -3408, 10, -4 }, { -8439, 10, -4 }, { -20352, 10, -4 }, { -13492, 10, -4 }, { -4838, 10, -4 }, { 5973, 10, -4 }, { 12195, 10, -4 }, { -3141, 10, -4 }, { -644, 10, -3 }, { -7522, 10, -4 }, { -4708, 10, -4 }, { -5366, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04318EDF00000006" }, { 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 { 1055031, 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 { 35552, 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 { "10411042 1 17185030008392793322", "10693767 8 18058150749106705495", "10906281 52 18270139962660186252", "10967382 1 18194119607865442329", "11578080 2 16913405465902379906", "116883 192 17762615492250635519", "12293681 25 17843994552795846078", "12553582 1 17185595165854098034", "12715332 25 18340492273849227553", "12788726 201 17757543427942450650", "12839892 36 17977928104326734882", "13004483 165 17764022862760541946", "13140716 1 18194673994144705648", "13690498 29 17906198465797247118", "138480 1 17546164104272180359", "14251757 5 18338532935918378732", "14790565 3 18338524036208967137", "14955137 171 16108418399057421281", "15042514 8 18192435401265856099", "15099037 51 18408886230798290428", "15196674 1 18410011043968111541", "15209289 33 18411419496930446209", "16945 1 18123467447428346745", "19591789 44 18410292553636071001", "19930381 70 18123472670272005238", "20028762 73 18201154455755257087", "20775438 99 16762214972775090471", "20905425 154 17765714620339506716", "21267235 1 18410862057794566597", "21478907 32 17905890632158249987", "21524375 3 18187083944691594577", "22849339 104 18194989498168479958", "23366157 5 17612601024859783443", "23402539 116 18342168960309771092", "23419403 2 17324414689360942723", "23558518 356 17899973039065429656", "23559900 14 17619896271809759243", "23566358 2 17760079623426788757", "238 59 17610296586211781949", "2748010 2 18335704987522189921", "283562 15 18270963423327633937", "298252 57 18335138687166814770", "3060560 45 18337945697429051981", "3084891 72 18412262805089583264", "3084891 8 18121217584718583220", "3380486 145 17834128806526531465", "34934 24 18335416898775456112", "352729 6 18410865372991932347", "38695281 34 18338795607401750895", "484989 97 18192146217239716967", "532947 4 18196940959155850462", "57307002 85 17532964695283300595", "59755656 215 18194967335889383845", "6138700 20 18122346779387860638", "7164475 11 17832986422529541742", "7364860 26 18122341273006983317", "81228 2 17539403649839142905", "9709674 26 18196652019552281388" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 45637, 10, -2 }, { 747, 10, -2 }, { 515, 10, -2 }, { 91, 10, -2 }, { 313, 10, -2 }, { 631, 10, -2 }, { -23, 10, -2 }, { -399, 10, -2 }, { 193, 10, -2 }, { -162, 10, -2 }, { 61, 10, -2 }, { 2, 10, -2 }, { 5, 10, -1 }, { 19, 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 { 968345, 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 { 2565, 10, -1 } } } } }, 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 { 6, 2, 8, 7, 12, 11, 1, 9, 4, 5, 3, 13, 10 } } } } }, 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 { "31", "1 -0.2", "11 0.1", "12 0.1", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.09", "17 -0.15", "18 0.27", "19 0.27", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.54", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.81", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "44 0.37", "5 -0.8", "6 0.37", "7 0.27", "8 0.1", "9 0.1" } }, { 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 { 44, 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 { "7", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 5 donor", "6 1 3 8 9 11 12 rings", "6 8 11 13 15 16 20 rings", "6 9 12 14 17 21 22 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }