PC-Compounds ::= { { id { id cid 56992232 }, 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, 45, 46, 47 }, element { o, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21 }, aid2 { 21, 3, 4, 8, 9, 5, 22, 23, 7, 10, 6, 24, 25, 7, 26, 27, 11, 28, 29, 30, 31, 32, 33, 12, 34, 35, 36, 37, 13, 38, 14, 16, 15, 17, 18, 39, 40, 41, 42, 43, 19, 44, 19, 20, 45, 21, 46, 47 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { planar { left 10, ltop 4, lbottom 34, right 12, rtop 13, rbottom 38, parity any, type planar }, planar { left 13, ltop 12, lbottom 16, right 14, rtop 15, rbottom 17, parity any, type planar }, planar { left 18, ltop 15, lbottom 19, right 20, rtop 21, rbottom 46, parity any, type planar } }, 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, 45, 46, 47 }, conformers { { x { { -76441, 10, -4 }, { 40601, 10, -4 }, { 53524, 10, -4 }, { 28656, 10, -4 }, { 50931, 10, -4 }, { 4096, 10, -3 }, { 2905, 10, -3 }, { 37221, 10, -4 }, { 44036, 10, -4 }, { 16881, 10, -4 }, { 18091, 10, -4 }, { 4501, 10, -4 }, { -7738, 10, -4 }, { -19693, 10, -4 }, { -33215, 10, -4 }, { -6861, 10, -4 }, { -22013, 10, -4 }, { -42938, 10, -4 }, { -35096, 10, -4 }, { -56257, 10, -4 }, { -64201, 10, -4 }, { 57819, 10, -4 }, { 61169, 10, -4 }, { 47149, 10, -4 }, { 60303, 10, -4 }, { 46097, 10, -4 }, { 37492, 10, -4 }, { 34364, 10, -4 }, { 28881, 10, -4 }, { 45781, 10, -4 }, { 36405, 10, -4 }, { 45171, 10, -4 }, { 53456, 10, -4 }, { 18539, 10, -4 }, { 11954, 10, -4 }, { 11743, 10, -4 }, { 22507, 10, -4 }, { 3417, 10, -4 }, { -34215, 10, -4 }, { -34959, 10, -4 }, { -1982, 10, -4 }, { -1081, 10, -4 }, { -16578, 10, -4 }, { -14556, 10, -4 }, { -38806, 10, -4 }, { -61474, 10, -4 }, { -58925, 10, -4 } }, y { { -9128, 10, -4 }, { 7003, 10, -4 }, { -1555, 10, -4 }, { 142, 10, -4 }, { -16241, 10, -4 }, { -21813, 10, -4 }, { -12843, 10, -4 }, { 9235, 10, -4 }, { 20694, 10, -4 }, { 8446, 10, -4 }, { -20174, 10, -4 }, { 3882, 10, -4 }, { 11611, 10, -4 }, { 5885, 10, -4 }, { 12415, 10, -4 }, { 26007, 10, -4 }, { -7774, 10, -4 }, { 1481, 10, -4 }, { -10253, 10, -4 }, { 2399, 10, -4 }, { -942, 10, -3 }, { -664, 10, -4 }, { 2195, 10, -4 }, { -17579, 10, -4 }, { -21893, 10, -4 }, { -23664, 10, -4 }, { -31545, 10, -4 }, { -95, 10, -4 }, { 16247, 10, -4 }, { 13429, 10, -4 }, { 28275, 10, -4 }, { 19864, 10, -4 }, { 24616, 10, -4 }, { 18548, 10, -4 }, { -25992, 10, -4 }, { -13649, 10, -4 }, { -27214, 10, -4 }, { -6107, 10, -4 }, { 20825, 10, -4 }, { 15772, 10, -4 }, { 26819, 10, -4 }, { 3181, 10, -3 }, { 30938, 10, -4 }, { -15339, 10, -4 }, { -19924, 10, -4 }, { 11567, 10, -4 }, { -18702, 10, -4 } }, z { { -4979, 10, -4 }, { -4755, 10, -4 }, { -3727, 10, -4 }, { 2285, 10, -4 }, { -6568, 10, -4 }, { 3479, 10, -4 }, { 6198, 10, -4 }, { -19675, 10, -4 }, { 1613, 10, -4 }, { 4208, 10, -4 }, { 13588, 10, -4 }, { 2333, 10, -4 }, { 4068, 10, -4 }, { 187, 10, -3 }, { 3201, 10, -4 }, { 8324, 10, -4 }, { -2235, 10, -4 }, { -427, 10, -4 }, { -3528, 10, -4 }, { -732, 10, -4 }, { -4541, 10, -4 }, { 6351, 10, -4 }, { -1065, 10, -3 }, { -16767, 10, -4 }, { -5952, 10, -4 }, { 13002, 10, -4 }, { -213, 10, -4 }, { -24653, 10, -4 }, { -20891, 10, -4 }, { -25085, 10, -4 }, { -453, 10, -4 }, { 12484, 10, -4 }, { -241, 10, -3 }, { 7767, 10, -4 }, { 6641, 10, -4 }, { 19635, 10, -4 }, { 20749, 10, -4 }, { -17, 10, -2 }, { -3753, 10, -4 }, { 13485, 10, -4 }, { 18103, 10, -4 }, { 1044, 10, -4 }, { 925, 10, -3 }, { -4082, 10, -4 }, { -6504, 10, -4 }, { 1732, 10, -4 }, { -704, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0365A1E800000001" }, { 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 { 552548, 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 { 25372, 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 { "10595046 47 18410577266512227304", "10693767 8 18120378658175570550", "11524674 6 15984820463676686111", "12107183 9 17618223905743814601", "12236239 1 18410294687971228821", "125118 31 9871479729353913163", "12516196 113 17989203763552326529", "12553582 1 18272354370102859919", "12788726 201 18130793308978919049", "13167823 11 18411418380016812034", "13533116 47 18409168788053966602", "13685833 64 18201720678415182995", "13836976 161 18186525401918223798", "13862211 1 18131347527801624503", "14251764 18 18342742919329462657", "14528608 73 18260267438588827311", "14576447 43 18337112263995573978", "15183329 4 18337949001113769509", "15196674 1 18411980226485515233", "15348495 7 13470393518425310087", "15475509 35 14907912522486709020", "15537594 2 18342454876651885391", "17134984 74 17821725065930765643", "17492 89 18125723383601571102", "17834072 33 18411418405802453071", "17844677 252 18272094893928216273", "18222031 100 17632854244113619969", "18681886 176 18341609292417998802", "19319366 153 18260822713436561474", "200 152 18409730629900505472", "20028762 73 18340201865795261226", "20645477 70 18409165476676418386", "21150785 3 15068622708818458899", "21267235 1 18342181046342233131", "21521239 73 18341065030178681566", "221357 26 18409446972879896264", "22950370 63 18343021090769557809", "23016692 55 18201722855752547087", "23522609 53 18056508177820164673", "23559900 14 18410570729756619408", "239999 70 18059859497766501420", "2871803 45 18334013874229361624", "29717793 49 18342177734779841532", "3004659 81 18334011670768954226", "312425 54 14045742634502973567", "3411729 13 17058914753492904416", "34797466 226 17346604114094410124", "351380 3 18201997733775717543", "4073 2 18188492509276041811", "4214541 1 18339925900627971416", "4325135 7 18273214235973638764", "4340502 62 18041275556048647066", "46194498 28 17386004017964015085", "465052 167 17989208157103208959", "474 4 17676498263151250020", "5104073 3 18272651207929864408", "5281201 14 17604149233848976644", "6327066 14 17535202352150306908", "960060 61 18334296482692472509" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 4263, 10, -1 }, { 1558, 10, -2 }, { 22, 10, -1 }, { 104, 10, -2 }, { 2007, 10, -2 }, { 18, 10, -2 }, { 22, 10, -2 }, { -507, 10, -2 }, { 425, 10, -2 }, { -19, 10, -1 }, { -52, 10, -2 }, { -89, 10, -2 }, { 2, 10, -2 }, { -105, 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 { 886837, 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 { 2447, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 5, 2, 4, 3 } } } } }, 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 -0.57", "10 -0.15", "11 0.14", "12 -0.15", "13 -0.14", "14 -0.14", "15 0.28", "16 0.14", "17 -0.15", "18 -0.14", "19 -0.15", "2 0.14", "20 -0.14", "21 0.5", "34 0.15", "38 0.15", "4 -0.14", "44 0.15", "45 0.15", "46 0.15", "47 0.06", "6 0.14", "7 -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 { 4, 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 { "5", "1 1 acceptor", "1 16 hydrophobe", "3 2 8 9 hydrophobe", "5 14 15 17 18 19 rings", "6 2 3 4 5 6 7 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 0, bond-chiral-undef 3, isotope-atom 0, covalent-unit 1, tautomers 1 } } }