PC-Compounds ::= { { id { id cid 9567803 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 14, 5, 11, 12, 4, 6, 29, 13, 7, 8, 9, 10, 9, 19, 10, 20, 21, 22, 23, 24, 25, 26, 27, 28, 14, 15, 16, 17, 30, 18, 31, 18, 32, 33 }, order { double, single, single, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 3, right 13, rtop 15, rbottom 14, 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 }, conformers { { x { { 33842, 10, -4 }, { -49085, 10, -4 }, { 5584, 10, -4 }, { 14339, 10, -4 }, { -35343, 10, -4 }, { -8095, 10, -4 }, { -30688, 10, -4 }, { -26405, 10, -4 }, { -17096, 10, -4 }, { -12813, 10, -4 }, { -53458, 10, -4 }, { -59021, 10, -4 }, { 26151, 10, -4 }, { 36715, 10, -4 }, { 29949, 10, -4 }, { 50268, 10, -4 }, { 42526, 10, -4 }, { 5263, 10, -3 }, { -37362, 10, -4 }, { -29715, 10, -4 }, { -13597, 10, -4 }, { -6143, 10, -4 }, { -4724, 10, -3 }, { -63747, 10, -4 }, { -53203, 10, -4 }, { -60004, 10, -4 }, { -56496, 10, -4 }, { -68871, 10, -4 }, { 8256, 10, -4 }, { 22921, 10, -4 }, { 57963, 10, -4 }, { 45493, 10, -4 }, { 62529, 10, -4 } }, y { { 22302, 10, -4 }, { 2423, 10, -4 }, { -669, 10, -3 }, { 3541, 10, -4 }, { 133, 10, -4 }, { -441, 10, -3 }, { -12841, 10, -4 }, { 10842, 10, -4 }, { -15108, 10, -4 }, { 8576, 10, -4 }, { 13607, 10, -4 }, { -6293, 10, -4 }, { 2, 10, -2 }, { 10957, 10, -4 }, { -13417, 10, -4 }, { 7244, 10, -4 }, { -15669, 10, -4 }, { -5394, 10, -4 }, { -21412, 10, -4 }, { 21077, 10, -4 }, { -25274, 10, -4 }, { 17157, 10, -4 }, { 14743, 10, -4 }, { 12171, 10, -4 }, { 22918, 10, -4 }, { -15556, 10, -4 }, { -8762, 10, -4 }, { -1495, 10, -4 }, { -15941, 10, -4 }, { -21635, 10, -4 }, { 14858, 10, -4 }, { -25582, 10, -4 }, { -8289, 10, -4 } }, z { { 5104, 10, -4 }, { -2892, 10, -4 }, { 581, 10, -3 }, { 589, 10, -3 }, { -698, 10, -4 }, { 3642, 10, -4 }, { 1438, 10, -4 }, { -669, 10, -4 }, { 3604, 10, -4 }, { 1495, 10, -4 }, { -11012, 10, -4 }, { 3056, 10, -4 }, { 1896, 10, -4 }, { 1612, 10, -4 }, { -2389, 10, -4 }, { -2938, 10, -4 }, { -6337, 10, -4 }, { -6612, 10, -4 }, { 1357, 10, -4 }, { -2181, 10, -4 }, { 5223, 10, -4 }, { 1473, 10, -4 }, { -19965, 10, -4 }, { -14498, 10, -4 }, { -5254, 10, -4 }, { -2701, 10, -4 }, { 1343, 10, -3 }, { 3271, 10, -4 }, { 8962, 10, -4 }, { -2696, 10, -4 }, { -3198, 10, -4 }, { -9616, 10, -4 }, { -9993, 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 "0091FE3B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 715972, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30452, 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 { "10014705 185 18260265265620179685", "10354089 29 11891335353050611950", "11287383 113 18409450305959173403", "11471102 20 18342741819358931234", "12236239 1 17022902341409760979", "12670543 26 18341327795628744021", "12730499 353 18335709346813638858", "12916748 109 18187086148025557273", "12969540 114 18042105636183604175", "13081056 2 18408884044506845449", "13533116 47 15698005094206806942", "13668630 136 16773803597349961574", "14528608 73 18408036312699750559", "14573314 32 18408604738472665453", "15183329 4 18341896242728840945", "15196674 1 18410855490356651587", "15242439 84 18409169909087734730", "17834072 33 18272368693708178367", "17844677 252 18411989057112647881", "18186145 218 18040990756767190586", "18222031 100 14405186179292949962", "200 152 17418094304038952403", "20369508 70 17131827677588104408", "20645477 56 18260829319406647747", "20645477 70 18201725020390255870", "21267235 1 18341341032227437162", "221357 26 18342457015181666644", "2215653 11 18343018874102157677", "22224240 67 8430305802606637588", "22289505 5 18410572873393608444", "23402539 116 18412820283602608535", "23402655 69 18413390938700965278", "23557571 272 18113901550274412821", "23559900 14 18342172302010397320", "29717793 49 17275394183586712188", "300161 21 18411693301242798098", "3004659 81 18262521390972899286", "351380 180 18413388730855718646", "3545911 37 18409169930388393970", "4028521 119 18260263027810473117", "4214541 1 18412829062067563217", "495365 180 17988914618074982386", "5104073 3 18408886252093630371", "5281201 14 18412549782251690156", "542803 24 15213301919507794030", "59755656 520 16660361493354204554", "633830 44 17967809509264480054", "77779 3 18412266150963928922", "90127 26 18113624486471773137", "9709674 26 18338239387583370418" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34962, 10, -2 }, { 1391, 10, -2 }, { 169, 10, -2 }, { 8, 10, -1 }, { 369, 10, -2 }, { 19, 10, -2 }, { 9, 10, -2 }, { 107, 10, -2 }, { 3, 10, 0 }, { -63, 10, -2 }, { 1, 10, -2 }, { 1, 10, -1 }, { 6, 10, -2 }, { 12, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 739338, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1941, 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 "2012.02.08" }, value ivec { 1, 2, 6, 4, 5, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.57", "10 -0.15", "11 0.37", "12 0.37", "13 0.44", "14 0.56", "15 -0.14", "16 -0.14", "17 -0.15", "18 -0.15", "19 0.15", "2 -0.84", "20 0.15", "21 0.15", "22 0.15", "29 0.4", "3 -0.46", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.49", "5 0.1", "6 0.1", "7 -0.15", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3, 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 { "6", "1 1 acceptor", "1 2 cation", "1 3 donor", "1 4 acceptor", "6 13 14 15 16 17 18 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }