PC-Compounds ::= { { id { id cid 56642936 }, 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 }, element { o, o, n, n, n, n, n, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 28, 28, 28 }, aid2 { 23, 28, 16, 8, 10, 29, 12, 16, 6, 13, 37, 26, 27, 9, 11, 12, 13, 14, 15, 16, 27, 30, 31, 18, 32, 19, 33, 21, 22, 26, 20, 34, 20, 35, 36, 24, 38, 25, 39, 24, 25, 40, 41, 42, 43, 44, 45 }, order { single, single, double, single, single, single, double, single, single, single, single, double, triple, single, double, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 5, right 26, rtop 17, rbottom 42, parity same, type planar }, planar { left 9, ltop 8, lbottom 12, right 13, rtop 31, rbottom 5, parity opposite, 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 }, conformers { { x { { 84035, 10, -4 }, { -47439, 10, -4 }, { -27315, 10, -4 }, { -2469, 10, -3 }, { 10128, 10, -4 }, { 21746, 10, -4 }, { -61555, 10, -4 }, { -26908, 10, -4 }, { -13976, 10, -4 }, { -3377, 10, -3 }, { -37941, 10, -4 }, { -14087, 10, -4 }, { -1866, 10, -4 }, { -3858, 10, -3 }, { -35424, 10, -4 }, { -37115, 10, -4 }, { 45819, 10, -4 }, { -45047, 10, -4 }, { -41888, 10, -4 }, { -467, 10, -2 }, { 56862, 10, -4 }, { 47618, 10, -4 }, { 71502, 10, -4 }, { 69703, 10, -4 }, { 6046, 10, -3 }, { 32255, 10, -4 }, { -50978, 10, -4 }, { 8515, 10, -3 }, { -20982, 10, -4 }, { -4661, 10, -4 }, { -885, 10, -4 }, { -37359, 10, -4 }, { -31683, 10, -4 }, { -48795, 10, -4 }, { -43156, 10, -4 }, { -5173, 10, -3 }, { 10616, 10, -4 }, { 55614, 10, -4 }, { 39194, 10, -4 }, { 78268, 10, -4 }, { 61141, 10, -4 }, { 31555, 10, -4 }, { 95801, 10, -4 }, { 81611, 10, -4 }, { 80199, 10, -4 } }, y { { 9643, 10, -4 }, { -34752, 10, -4 }, { 689, 10, -3 }, { -33472, 10, -4 }, { -12124, 10, -4 }, { -5252, 10, -4 }, { -444, 10, -3 }, { -6196, 10, -4 }, { -12199, 10, -4 }, { 17652, 10, -4 }, { -13868, 10, -4 }, { -26269, 10, -4 }, { -6505, 10, -4 }, { 28182, 10, -4 }, { 17892, 10, -4 }, { -28195, 10, -4 }, { -6436, 10, -4 }, { 38951, 10, -4 }, { 28662, 10, -4 }, { 3919, 10, -3 }, { -14251, 10, -4 }, { 6783, 10, -4 }, { 4371, 10, -4 }, { -8849, 10, -4 }, { 12187, 10, -4 }, { -1215, 10, -3 }, { -8663, 10, -4 }, { 23219, 10, -4 }, { 9307, 10, -4 }, { -31318, 10, -4 }, { 3834, 10, -4 }, { 281, 10, -2 }, { 9879, 10, -4 }, { 47149, 10, -4 }, { 28862, 10, -4 }, { 47577, 10, -4 }, { -21735, 10, -4 }, { -24567, 10, -4 }, { 13094, 10, -4 }, { -14984, 10, -4 }, { 22515, 10, -4 }, { -22687, 10, -4 }, { 25759, 10, -4 }, { 24524, 10, -4 }, { 30041, 10, -4 } }, z { { 503, 10, -4 }, { -289, 10, -3 }, { 8709, 10, -4 }, { -4337, 10, -4 }, { -383, 10, -4 }, { 852, 10, -4 }, { 7899, 10, -4 }, { 4518, 10, -4 }, { 1558, 10, -4 }, { 2652, 10, -4 }, { 2973, 10, -4 }, { -291, 10, -3 }, { 2382, 10, -4 }, { 10434, 10, -4 }, { -11195, 10, -4 }, { -1647, 10, -4 }, { -1504, 10, -4 }, { 4368, 10, -4 }, { -17263, 10, -4 }, { -948, 10, -3 }, { -4903, 10, -4 }, { 2567, 10, -4 }, { -154, 10, -4 }, { -4228, 10, -4 }, { 3244, 10, -4 }, { -2204, 10, -4 }, { 5691, 10, -4 }, { 4747, 10, -4 }, { 16263, 10, -4 }, { -5286, 10, -4 }, { 5565, 10, -4 }, { 21235, 10, -4 }, { -17515, 10, -4 }, { 10426, 10, -4 }, { -28048, 10, -4 }, { -14204, 10, -4 }, { -3467, 10, -4 }, { -8092, 10, -4 }, { 5272, 10, -4 }, { -6887, 10, -4 }, { 6485, 10, -4 }, { -5497, 10, -4 }, { 4688, 10, -4 }, { 1503, 10, -3 }, { -2246, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03604D7800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1049994, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 60953, 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 { "10050765 1 18339080372097537790", "100830 39 18410856542966686368", "10290309 65 18201442441375231286", "10369192 42 17917720071987573133", "10411042 1 18051131686520156091", "105312 117 18339364037664863991", "10595046 47 18410292545305287914", "10835480 77 18342172238160868076", "11101153 10 18190746529598530916", "11135609 187 18119803609483743709", "11211813 15 18042670742633004421", "12107183 9 17975406924365263410", "12664476 115 18202280333960228088", "13073987 5 18260548905435059290", "13690498 29 18130217284934389527", "14118638 360 18187080637662157610", "14598715 104 18129648795406658104", "14933364 13 18271812350153033962", "15021287 119 16950570982252062996", "15400415 2 18341897377376225670", "15419008 42 17987239920211418390", "15513586 35 17388570303662558093", "16126227 98 18341337674217620481", "17844677 252 18411989095967586162", "20281389 69 18409451380317961554", "20691028 202 18269557130670493704", "21236236 1 18409449159339880021", "23081809 10 17676490541159001230", "23559900 14 18130502049787191634", "23569914 2 17553713579296496968", "249057 25 17749113339759949926", "283562 15 18335416885885948651", "32027 91 17769953285564150766", "3418910 222 17825120456674242180", "4073 2 18262524814262600050", "4144715 1 18409460180606412650", "5104073 3 17968374546751557410", "5283173 99 18413108359986419970", "5969126 39 18271236235898302903", "6327066 14 18190457148104064509", "636775 72 18337389465828550064", "6698420 124 17985562047970986705", "9831232 110 18199759055905624878" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53958, 10, -2 }, { 223, 10, -1 }, { 458, 10, -2 }, { 95, 10, -2 }, { 5229, 10, -2 }, { 175, 10, -2 }, { -18, 10, -2 }, { 1154, 10, -2 }, { 71, 10, -2 }, { -946, 10, -2 }, { -75, 10, -2 }, { -108, 10, -2 }, { 61, 10, -2 }, { 154, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1166515, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2904, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 40, 55, 42, 60, 27, 23, 64, 45, 71, 39, 5, 30, 79, 37, 34, 13, 52, 73, 16, 49, 77, 36, 4, 35, 56, 2, 15, 67, 47, 62, 29, 72, 50, 48, 7, 33, 57, 14, 69, 41, 19, 28, 51, 80, 10, 17, 63, 31, 54, 38, 44, 12, 8, 32, 9, 78, 6, 22, 11, 61, 68, 59, 24, 53, 25, 20, 66, 75, 46, 18, 3, 43, 21, 26, 76, 70, 65, 58, 74 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.36", "10 0.1", "11 0.08", "12 0.38", "13 -0.05", "14 -0.15", "15 -0.15", "16 0.77", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.15", "25 -0.15", "26 0.3", "27 0.49", "28 0.28", "29 0.4", "3 -0.6", "30 0.06", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.4", "38 0.15", "39 0.15", "4 -0.66", "40 0.15", "41 0.15", "42 0.06", "5 -0.46", "6 -0.49", "7 -0.56", "8 0.1", "9 0.01" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "6 10 14 15 18 19 20 rings", "6 17 21 22 23 24 25 rings", "6 4 8 9 11 12 16 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } } }