PC-Compounds ::= { { id { id cid 62545161 }, 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, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 10, 12, 16, 19, 17, 20, 6, 9, 26, 10, 11, 7, 8, 21, 8, 22, 23, 24, 25, 10, 27, 28, 12, 13, 29, 14, 15, 16, 30, 18, 31, 17, 18, 32, 33, 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, double, single, single, double, single, single, single, double, single, double, single, single, single, 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 { { -21245, 10, -4 }, { 46199, 10, -4 }, { 49588, 10, -4 }, { -4319, 10, -3 }, { -12571, 10, -4 }, { -56767, 10, -4 }, { -68535, 10, -4 }, { -66607, 10, -4 }, { -36857, 10, -4 }, { -2335, 10, -3 }, { -1786, 10, -4 }, { -4522, 10, -4 }, { 11427, 10, -4 }, { 22562, 10, -4 }, { 1313, 10, -3 }, { 354, 10, -2 }, { 37103, 10, -4 }, { 25968, 10, -4 }, { 43595, 10, -4 }, { 50455, 10, -4 }, { -57189, 10, -4 }, { -66863, 10, -4 }, { -76535, 10, -4 }, { -7333, 10, -3 }, { -63636, 10, -4 }, { -37448, 10, -4 }, { -35976, 10, -4 }, { -43364, 10, -4 }, { 2026, 10, -4 }, { 20883, 10, -4 }, { 46, 10, -2 }, { 2653, 10, -3 }, { 53303, 10, -4 }, { 3823, 10, -3 }, { 38557, 10, -4 }, { 45916, 10, -4 }, { 46374, 10, -4 }, { 61094, 10, -4 } }, y { { -22905, 10, -4 }, { -1268, 10, -3 }, { 14885, 10, -4 }, { 6107, 10, -4 }, { -33, 10, -3 }, { 9544, 10, -4 }, { 1525, 10, -4 }, { 15597, 10, -4 }, { -3781, 10, -4 }, { -7718, 10, -4 }, { -7087, 10, -4 }, { -19474, 10, -4 }, { -1471, 10, -4 }, { -9852, 10, -4 }, { 12364, 10, -4 }, { -4397, 10, -4 }, { 9438, 10, -4 }, { 17819, 10, -4 }, { -26696, 10, -4 }, { 29113, 10, -4 }, { 13346, 10, -4 }, { -65, 10, -2 }, { -335, 10, -4 }, { 23198, 10, -4 }, { 17, 10, -1 }, { 14535, 10, -4 }, { 438, 10, -4 }, { -12573, 10, -4 }, { -26573, 10, -4 }, { -20541, 10, -4 }, { 19089, 10, -4 }, { 28641, 10, -4 }, { -31752, 10, -4 }, { -295, 10, -2 }, { -30195, 10, -4 }, { 33766, 10, -4 }, { 33057, 10, -4 }, { 317, 10, -2 } }, z { { 435, 10, -3 }, { -822, 10, -4 }, { 158, 10, -4 }, { 909, 10, -4 }, { -4783, 10, -4 }, { -3674, 10, -4 }, { 1059, 10, -4 }, { 5902, 10, -4 }, { -7912, 10, -4 }, { -3357, 10, -4 }, { 587, 10, -4 }, { 5998, 10, -4 }, { 471, 10, -4 }, { -129, 10, -4 }, { 966, 10, -4 }, { -235, 10, -4 }, { 261, 10, -4 }, { 862, 10, -4 }, { -1302, 10, -4 }, { 691, 10, -4 }, { -13844, 10, -4 }, { 8141, 10, -4 }, { -6003, 10, -4 }, { 211, 10, -3 }, { 16224, 10, -4 }, { 1167, 10, -4 }, { -18009, 10, -4 }, { -8807, 10, -4 }, { 1086, 10, -3 }, { -755, 10, -4 }, { 1488, 10, -4 }, { 1279, 10, -4 }, { -167, 10, -3 }, { -10431, 10, -4 }, { 7774, 10, -4 }, { -8125, 10, -4 }, { 10059, 10, -4 }, { 523, 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 "03BA5D0900000002" }, { 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 { 615811, 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 { 35526, 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 17821729476714322585", "10411042 1 17906170647242199546", "10595046 47 18271518818891978383", "11578080 2 17130403891180897682", "12236239 1 18201999911508603405", "12403259 415 18040709230366943421", "12788726 201 17489316260766205993", "13073987 5 18338233868587279251", "13167372 99 18200596891564113713", "13533116 47 18272931596459060034", "13785724 45 17837212567191450118", "13955234 65 18042396954772287426", "14251764 18 18409162216711760250", "14341114 176 18334018276813751301", "14464042 87 17989211421553186937", "15081414 286 18333447651216235204", "15183329 4 17775570819165683605", "15196674 1 18410009970173059303", "15475509 35 16154257313855026872", "15778101 99 18336549442374258788", "18335252 114 18340758240448631973", "20281389 69 18334575725024972717", "20645477 56 18113893896616109533", "20645477 70 18343865524437798422", "21033650 10 14835863763117737939", "21236236 1 18337953502361146275", "21267235 1 18339083670879684902", "212847 35 18273211997577993113", "21421861 104 17823118100218645818", "23081809 10 17846210056251966007", "23402539 116 17988916761385014735", "23402655 69 18271802470862895190", "23536379 177 17988640775207936927", "23559900 14 18411133650330915690", "2916195 48 18408038529198313269", "293599 30 18409166632138516181", "29717793 49 17489593346560250068", "3009799 131 12607397772597001987", "335352 9 18410012113820858150", "34934 24 18340200903626536894", "3545911 37 18408886265115752860", "4073 2 18187930645896780691", "4340502 62 16443060595235617009", "495365 180 17988633125770891138", "5104073 3 18114737239272739586", "543358 83 18412262848450569882", "54446538 1 18342737369820584225", "59755656 520 18260546719671355579", "633830 44 18336537283185083735", "7495541 125 12685092605040542111", "8272917 22 18342739611524546174", "9996256 80 18412543241486301919" } }, { 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 }, { 1533, 10, -2 }, { 269, 10, -2 }, { 71, 10, -2 }, { 1888, 10, -2 }, { 8, 10, -2 }, { 0, 10, 0 }, { -792, 10, -2 }, { 37, 10, -2 }, { -343, 10, -2 }, { 29, 10, -2 }, { 36, 10, -2 }, { 5, 10, -2 }, { 5, 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 { 820172, 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 { 2274, 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 { 2, 18, 23, 61, 66, 31, 10, 37, 26, 63, 48, 32, 38, 12, 13, 39, 21, 1, 56, 20, 62, 25, 52, 17, 45, 34, 40, 49, 36, 30, 50, 53, 42, 4, 51, 46, 65, 64, 33, 14, 6, 9, 54, 15, 57, 58, 44, 60, 11, 55, 41, 59, 47, 3, 24, 43, 16, 22, 28, 27, 7, 19, 35, 5, 29, 8 } } } } }, 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 { "30", "1 -0.08", "10 0.2", "11 0.17", "12 -0.11", "13 0.05", "14 -0.15", "15 -0.15", "16 0.08", "17 0.08", "18 -0.15", "19 0.28", "2 -0.36", "20 0.28", "21 0.1", "22 0.1", "23 0.1", "24 0.1", "25 0.1", "26 0.36", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "4 -0.79", "5 -0.57", "6 0.06", "7 -0.2", "8 -0.2", "9 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 { 66, 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 acceptor", "1 4 cation", "1 4 donor", "1 5 acceptor", "5 1 5 10 11 12 rings", "6 13 14 15 16 17 18 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 } } }