PC-Compounds ::= { { id { id cid 70635664 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13 }, aid2 { 5, 14, 14, 34, 14, 6, 7, 10, 15, 8, 9, 11, 8, 16, 17, 9, 18, 19, 20, 21, 22, 23, 12, 13, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -22627, 10, -4 }, { -43469, 10, -4 }, { -31208, 10, -4 }, { 19097, 10, -4 }, { -10063, 10, -4 }, { 9915, 10, -4 }, { 13833, 10, -4 }, { -4552, 10, -4 }, { -655, 10, -4 }, { 3338, 10, -3 }, { -1266, 10, -3 }, { 38801, 10, -4 }, { 42422, 10, -4 }, { -32215, 10, -4 }, { 19099, 10, -4 }, { 1306, 10, -3 }, { 10395, 10, -4 }, { 14755, 10, -4 }, { 19685, 10, -4 }, { -10261, 10, -4 }, { -518, 10, -3 }, { -1053, 10, -4 }, { -4252, 10, -4 }, { 33513, 10, -4 }, { -19262, 10, -4 }, { -17241, 10, -4 }, { -3377, 10, -4 }, { 3391, 10, -3 }, { 49486, 10, -4 }, { 3762, 10, -3 }, { 52921, 10, -4 }, { 40219, 10, -4 }, { 41571, 10, -4 }, { -50715, 10, -4 } }, y { { 647, 10, -3 }, { 454, 10, -4 }, { -125, 10, -2 }, { -2, 10, -2 }, { 4394, 10, -4 }, { -11549, 10, -4 }, { 13469, 10, -4 }, { -9263, 10, -4 }, { 15657, 10, -4 }, { -2405, 10, -4 }, { 4931, 10, -4 }, { -1576, 10, -3 }, { 9078, 10, -4 }, { -2776, 10, -4 }, { -259, 10, -4 }, { -21153, 10, -4 }, { -12526, 10, -4 }, { 14494, 10, -4 }, { 21596, 10, -4 }, { -17749, 10, -4 }, { -10062, 10, -4 }, { 16519, 10, -4 }, { 25311, 10, -4 }, { -2686, 10, -4 }, { 13311, 10, -4 }, { -4116, 10, -4 }, { 6233, 10, -4 }, { -24261, 10, -4 }, { -16684, 10, -4 }, { -16759, 10, -4 }, { 675, 10, -3 }, { 18342, 10, -4 }, { 10978, 10, -4 }, { -5951, 10, -4 } }, z { { 4742, 10, -4 }, { 8855, 10, -4 }, { -5317, 10, -4 }, { 2967, 10, -4 }, { -1803, 10, -4 }, { -1761, 10, -4 }, { -16, 10, -2 }, { 2571, 10, -4 }, { 2717, 10, -4 }, { -1984, 10, -4 }, { -16897, 10, -4 }, { 3054, 10, -4 }, { 2437, 10, -4 }, { 2019, 10, -4 }, { 13964, 10, -4 }, { 2453, 10, -4 }, { -12677, 10, -4 }, { -12473, 10, -4 }, { 2837, 10, -4 }, { -127, 10, -3 }, { 13514, 10, -4 }, { 13663, 10, -4 }, { -1064, 10, -4 }, { -1296, 10, -3 }, { -1943, 10, -3 }, { -20974, 10, -4 }, { -22548, 10, -4 }, { -1791, 10, -4 }, { 794, 10, -4 }, { 13897, 10, -4 }, { 32, 10, -3 }, { -2953, 10, -4 }, { 13191, 10, -4 }, { 7211, 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 "0435D09000000001" }, { 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 { 362519, 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 { 25428, 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 { "10219947 1 18412827984204715250", "11062470 55 10519983759861742226", "11132069 177 18408599283764076394", "11471102 20 18410569587273829644", "11543360 7 15140976066292472842", "11769659 78 18412821404119781927", "11806522 49 18339357590850575399", "12032990 46 18335986380836044818", "12251169 10 18272657852782093737", "13214271 11 18202278100144457189", "13296908 3 18261664883930037412", "13760787 5 18408602565224507790", "14252887 29 18271538532359246050", "14325111 11 18410854339532133160", "14943859 89 11959726066745056269", "15219456 202 18187920642896400916", "15375462 189 18335417954467129002", "15375462 478 17988646289508147009", "15775835 57 17489587883140264108", "16945 1 17603863424923066752", "17844478 74 18040151803430267092", "18186145 218 18412261718847713028", "19422 9 18272091578249665688", "200 152 18200863050671148447", "20201158 50 18333170569927244666", "20281407 28 17749391463891970882", "20281475 54 18335139825312081158", "20645477 70 18338506448291087822", "20671657 1 18053103105687262492", "21501502 16 18121501520589936318", "22485316 2 18410290315488650274", "23402539 116 18342448232242182110", "23463225 33 18411138026380006574", "23557571 272 17313664845769680988", "25610 137 18409449172246140612", "2748010 2 18122337982887994052", "53655031 270 18343026562283618897", "537710 114 18409455812429247060", "57812782 119 17095239216023035532", "83771 10 18408322172479309273" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 27051, 10, -2 }, { 725, 10, -2 }, { 149, 10, -2 }, { 92, 10, -2 }, { 42, 10, -2 }, { 2, 10, -2 }, { 3, 10, -1 }, { 135, 10, -2 }, { -128, 10, -2 }, { 75, 10, -2 }, { -2, 10, -2 }, { -51, 10, -2 }, { -1, 10, -1 }, { -4, 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 { 538712, 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 { 1587, 10, -1 } } } } }, 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, 8, 20, 38, 24, 22, 35, 32, 25, 34, 28, 10, 19, 15, 21, 9, 30, 5, 36, 16, 11, 27, 3, 13, 2, 33, 23, 26, 17, 31, 4, 6, 7, 37, 12, 18, 29, 14 } } } } }, 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 { "6", "1 -0.43", "14 0.87", "2 -0.65", "3 -0.57", "34 0.5", "5 0.28" } }, { 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 { 42, 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 { "5", "1 2 acceptor", "1 3 acceptor", "3 10 12 13 hydrophobe", "3 2 3 14 anion", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 14, 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 } } }