PC-Compounds ::= { { id { id cid 14410 }, 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 }, element { br, br, br, br, br, br, br, br, br, br, o, c, c, c, c, c, c, c, c, c, c, c, c } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, aid2 { 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 12, 13, 14, 16, 15, 17, 20, 21, 18, 19, 22, 23, 22, 23 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, double, double } }, 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 }, conformers { { x { { 19016, 10, -4 }, { -19027, 10, -4 }, { -1463, 10, -4 }, { 1453, 10, -4 }, { 26901, 10, -4 }, { -26912, 10, -4 }, { 47831, 10, -4 }, { -47843, 10, -4 }, { 51636, 10, -4 }, { -51647, 10, -4 }, { -5, 10, -4 }, { 11721, 10, -4 }, { -11604, 10, -4 }, { 21895, 10, -4 }, { -21906, 10, -4 }, { 13135, 10, -4 }, { -13147, 10, -4 }, { 24979, 10, -4 }, { -2499, 10, -3 }, { 3374, 10, -3 }, { -33751, 10, -4 }, { 35282, 10, -4 }, { -35293, 10, -4 } }, y { { -22295, 10, -4 }, { 22294, 10, -4 }, { 24462, 10, -4 }, { -24464, 10, -4 }, { 28508, 10, -4 }, { -28509, 10, -4 }, { -19262, 10, -4 }, { 19262, 10, -4 }, { 6399, 10, -4 }, { -6401, 10, -4 }, { 0, 10, 0 }, { 1437, 10, -4 }, { -1423, 10, -4 }, { -7854, 10, -4 }, { 7853, 10, -4 }, { 12166, 10, -4 }, { -12168, 10, -4 }, { 13633, 10, -4 }, { -13635, 10, -4 }, { -6385, 10, -4 }, { 6384, 10, -4 }, { 4359, 10, -4 }, { -436, 10, -3 } }, z { { 21801, 10, -4 }, { 21801, 10, -4 }, { -232, 10, -3 }, { -2319, 10, -4 }, { -20004, 10, -4 }, { -20004, 10, -4 }, { 4629, 10, -4 }, { 4629, 10, -4 }, { -16372, 10, -4 }, { -16371, 10, -4 }, { 15105, 10, -4 }, { 7933, 10, -4 }, { 801, 10, -3 }, { 9553, 10, -4 }, { 9553, 10, -4 }, { -75, 10, -3 }, { -75, 10, -3 }, { -797, 10, -3 }, { -797, 10, -3 }, { 2334, 10, -4 }, { 2334, 10, -4 }, { -6428, 10, -4 }, { -6427, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000384A00000001" }, { 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 { 1410344, 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 { 65988, 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 { "10062212 137 18413100646103973299", "10165383 225 15647348385252791994", "10366900 7 16371005165877029843", "10369192 42 15795997032228232332", "10906281 52 17968672626620499084", "11578080 2 18051376696332941792", "11640471 11 18337403694142214605", "12035759 4 18410855438653325334", "12156800 1 12388083624820484724", "12236239 1 18410573942201778626", "12363563 72 16056607589683793670", "12553582 1 17988352776307895811", "12730499 353 17095241419336224355", "12788726 201 18202290216584776945", "13009979 54 18342174457814993610", "13134695 92 17749391421580581892", "13583140 156 17603584098042356323", "14115302 16 18202280290619833289", "14294032 229 17916026751631779337", "15420108 30 17405997249503742608", "16752209 62 18059565897981101947", "16945 1 18200032983215339395", "17349148 13 18202562869419086775", "1813 80 17900245421881906826", "18186145 218 17022903458322674298", "19862831 5 18338517555049660471", "20511986 3 18339911663338574468", "20600515 1 17561069315636649081", "20645476 183 18408605881250749835", "20775438 99 16476807064104260215", "21033648 29 15502094142054511901", "21634736 98 18338242677654692412", "21781051 124 18271804679568803719", "22149856 69 16908647472260715017", "22393880 68 18340766047891690892", "23402539 116 17988071206424958841", "23419403 2 16469721626173869577", "23557571 272 17274527819578530187", "23559900 14 17489869345490815448", "23598288 3 18342178890854381963", "23598291 2 18336830780049062178", "238 59 17460016586546556334", "25 1 17603589655492225248", "2748010 2 15888558576076063112", "34934 24 18335426776973487392", "4409770 3 15383880853737760695", "474 4 17895196653085268560", "633830 44 17967537865436346058", "90525 40 18341908375911179891", "9981440 41 17543908362063977688" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52688, 10, -2 }, { 972, 10, -2 }, { 336, 10, -2 }, { 212, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { 9, 10, -2 }, { 0, 10, 0 }, { -39, 10, -1 }, { 0, 10, 0 }, { -64, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -393, 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 { 998411, 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 { 3422, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, 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 { "23", "1 -0.11", "10 -0.11", "11 -0.17", "12 0.08", "13 0.08", "14 0.11", "15 0.11", "16 0.11", "17 0.11", "18 0.11", "19 0.11", "2 -0.11", "20 0.11", "21 0.11", "22 0.11", "23 0.11", "3 -0.11", "4 -0.11", "5 -0.11", "6 -0.11", "7 -0.11", "8 -0.11", "9 -0.11" } }, { 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 { 2, 10, 0 } }, { 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 { "13", "1 1 hydrophobe", "1 10 hydrophobe", "1 11 acceptor", "1 2 hydrophobe", "1 3 hydrophobe", "1 4 hydrophobe", "1 5 hydrophobe", "1 6 hydrophobe", "1 7 hydrophobe", "1 8 hydrophobe", "1 9 hydrophobe", "6 12 14 16 18 20 22 rings", "6 13 15 17 19 21 23 rings" } } }, count { heavy-atom 23, 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 } } }