PC-Compounds ::= { { id { id cid 54720060 }, 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 }, element { o, o, o, n, 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, h, h }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 14, 16, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 15, 41, 13, 17, 7, 10, 11, 22, 9, 13, 35, 16, 17, 36, 8, 23, 24, 9, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 13, 15, 17, 15, 16, 18, 19, 20, 37, 21, 38, 21, 39, 40 }, order { single, single, double, 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, double, single, single, single, double, double, single, single, single, single, double, 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, 39, 40, 41 }, conformers { { x { { 13175, 10, -4 }, { -10606, 10, -4 }, { -455, 10, -4 }, { -5145, 10, -3 }, { -14992, 10, -4 }, { 19927, 10, -4 }, { -39775, 10, -4 }, { -39403, 10, -4 }, { -27904, 10, -4 }, { -52849, 10, -4 }, { -51516, 10, -4 }, { 5235, 10, -4 }, { -7554, 10, -4 }, { 27222, 10, -4 }, { 14461, 10, -4 }, { 29621, 10, -4 }, { 7884, 10, -4 }, { 3712, 10, -3 }, { 41544, 10, -4 }, { 49053, 10, -4 }, { 5126, 10, -3 }, { -59916, 10, -4 }, { -40989, 10, -4 }, { -30778, 10, -4 }, { -38057, 10, -4 }, { -48847, 10, -4 }, { -28909, 10, -4 }, { -28091, 10, -4 }, { -44244, 10, -4 }, { -62201, 10, -4 }, { -53217, 10, -4 }, { -41663, 10, -4 }, { -54284, 10, -4 }, { -5917, 10, -3 }, { -11482, 10, -4 }, { 21926, 10, -4 }, { 3576, 10, -3 }, { 43341, 10, -4 }, { 56622, 10, -4 }, { 60538, 10, -4 }, { 4636, 10, -4 } }, y { { -22315, 10, -4 }, { -13812, 10, -4 }, { 1452, 10, -3 }, { 9, 10, -1 }, { -13507, 10, -4 }, { 15151, 10, -4 }, { 46, 10, -4 }, { -10091, 10, -4 }, { -19999, 10, -4 }, { 19134, 10, -4 }, { 15688, 10, -4 }, { -4292, 10, -4 }, { -11025, 10, -4 }, { -32, 10, -2 }, { -10033, 10, -4 }, { 9348, 10, -4 }, { 9189, 10, -4 }, { -8751, 10, -4 }, { 16249, 10, -4 }, { -1892, 10, -4 }, { 10592, 10, -4 }, { 3164, 10, -4 }, { -4963, 10, -4 }, { 6292, 10, -4 }, { -5133, 10, -4 }, { -15649, 10, -4 }, { -2564, 10, -3 }, { -27154, 10, -4 }, { 25868, 10, -4 }, { 24583, 10, -4 }, { 13716, 10, -4 }, { 20049, 10, -4 }, { 8334, 10, -4 }, { 23505, 10, -4 }, { -10552, 10, -4 }, { 24272, 10, -4 }, { -18473, 10, -4 }, { 25996, 10, -4 }, { -632, 10, -3 }, { 15902, 10, -4 }, { -26201, 10, -4 } }, z { { 7034, 10, -4 }, { -21605, 10, -4 }, { -20506, 10, -4 }, { 8976, 10, -4 }, { 1293, 10, -4 }, { -10197, 10, -4 }, { 10859, 10, -4 }, { -505, 10, -4 }, { 987, 10, -4 }, { 20072, 10, -4 }, { -4553, 10, -4 }, { -7108, 10, -4 }, { -10065, 10, -4 }, { 3786, 10, -4 }, { 899, 10, -4 }, { -1911, 10, -4 }, { -13192, 10, -4 }, { 12039, 10, -4 }, { 503, 10, -4 }, { 14478, 10, -4 }, { 8717, 10, -4 }, { 9411, 10, -4 }, { 20526, 10, -4 }, { 11119, 10, -4 }, { -10178, 10, -4 }, { -937, 10, -4 }, { 10321, 10, -4 }, { -7308, 10, -4 }, { 1972, 10, -3 }, { 18541, 10, -4 }, { 29559, 10, -4 }, { -6403, 10, -4 }, { -1214, 10, -3 }, { -444, 10, -3 }, { 10361, 10, -4 }, { -14204, 10, -4 }, { 16715, 10, -4 }, { -3957, 10, -4 }, { 20889, 10, -4 }, { 10627, 10, -4 }, { 4507, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342F63C00000001" }, { 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 { 536664, 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 { 45698, 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 { "10042902 136 12252485379027172961", "10498660 4 16845299323797959651", "105312 117 16702302373285853917", "10674148 151 18340217358427249380", "10928967 22 11314603081584584281", "11089746 13 17917419947777657480", "11552529 35 17899977436838355658", "11961588 58 14764051390063260914", "12107183 9 18196369217314853227", "12422481 6 18188481376757538528", "12596602 18 17967816076432909393", "12633257 1 17603588564412497371", "12670546 177 11383841471256114993", "12969540 114 14620796015495208264", "13103583 49 15430326793765068073", "13140716 1 17391623764265632712", "13257819 101 16774077379856004920", "13583140 156 16343134861438332918", "14178342 30 18114752645605857579", "14251758 9 18341897351015123814", "14251764 30 13840269182400610481", "14251764 38 17703224135090160081", "14790565 3 17679877182553489156", "14951699 99 18129656543053289704", "14957384 54 17774998041736180592", "15163728 17 17131285575369066227", "15188451 53 16154284926748340307", "15209294 21 18411697716194949763", "15238133 3 18409739468869529372", "15475509 8 18265354888340559172", "15475509 84 18194109734263585408", "15527383 91 17676204684292009084", "16945 1 17825644898351274636", "17980427 23 18342458175350221333", "1813 80 15791732983832213310", "193927 3 14634864236871504482", "20739085 24 17821733849069898172", "21054139 6 9439411216012240008", "221357 26 10519978267083984209", "22393880 68 11023839331367026947", "22950370 63 12396304746734737955", "231179 274 16271931544874393074", "23379529 103 10809640194142622945", "23402655 69 11815357995369472179", "235170 7 14189294808106368537", "23559900 14 17845390898197952230", "2748010 2 17898256525958810622", "2838139 119 17132108026829949913", "341906 21 17918279765865316737", "351380 3 7997964674827332545", "3737641 26 15213569044946314529", "4280585 95 9723755913508067684", "5104073 3 18115013242998893064", "7970288 3 11747227891595159257", "8217 86 10159398943567056957", "9849439 229 17629218017959661345", "9981440 41 18130514072134174787" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39962, 10, -2 }, { 12, 10, 0 }, { 214, 10, -2 }, { 168, 10, -2 }, { 708, 10, -2 }, { 8, 10, -2 }, { -32, 10, -2 }, { -664, 10, -2 }, { 672, 10, -2 }, { 142, 10, -2 }, { 9, 10, -2 }, { 44, 10, -2 }, { -38, 10, -2 }, { -142, 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 { 835591, 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 { 2261, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 40, 7, 21, 11, 23, 39, 3, 36, 31, 24, 37, 10, 4, 34, 27, 25, 16, 18, 32, 8, 26, 35, 22, 29, 20, 15, 5, 2, 9, 28, 38, 17, 19, 6, 33, 30, 13, 12 } } } } }, 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 { "28", "1 -0.53", "10 0.5", "11 0.5", "12 0.03", "13 0.62", "14 0.03", "15 0.05", "16 0.12", "17 0.62", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.45", "3 -0.57", "35 0.37", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.96", "40 0.15", "41 0.45", "5 -0.73", "6 -0.55", "7 0.5", "9 0.3" } }, { 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 { 6, 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 { "9", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "1 6 donor", "6 14 16 18 19 20 21 rings", "6 6 12 14 15 16 17 rings" } } }, count { heavy-atom 21, 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 36 } } }