PC-Compounds ::= { { id { id cid 69396969 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 18, 18, 19 }, aid2 { 17, 6, 7, 9, 8, 9, 16, 19, 17, 30, 31, 8, 10, 11, 20, 21, 12, 22, 14, 23, 15, 16, 13, 24, 14, 17, 25, 18, 26, 27, 19, 28, 29 }, order { double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { 45316, 10, -4 }, { -6815, 10, -4 }, { 815, 10, -3 }, { -40248, 10, -4 }, { 51356, 10, -4 }, { 4299, 10, -4 }, { -19297, 10, -4 }, { 13498, 10, -4 }, { -4025, 10, -4 }, { 7014, 10, -4 }, { -2806, 10, -3 }, { 26208, 10, -4 }, { 29155, 10, -4 }, { 19714, 10, -4 }, { -32056, 10, -4 }, { -32388, 10, -4 }, { 42253, 10, -4 }, { -40143, 10, -4 }, { -43931, 10, -4 }, { -16859, 10, -4 }, { -24695, 10, -4 }, { -11191, 10, -4 }, { -279, 10, -4 }, { 33047, 10, -4 }, { 22022, 10, -4 }, { -29048, 10, -4 }, { -2961, 10, -3 }, { -43397, 10, -4 }, { -50238, 10, -4 }, { 49731, 10, -4 }, { 60588, 10, -4 } }, y { { -21905, 10, -4 }, { 13615, 10, -4 }, { 258, 10, -2 }, { -19519, 10, -4 }, { -2527, 10, -4 }, { 5657, 10, -4 }, { 10169, 10, -4 }, { 13486, 10, -4 }, { 25536, 10, -4 }, { -7322, 10, -4 }, { 1234, 10, -4 }, { 8215, 10, -4 }, { -4795, 10, -4 }, { -12408, 10, -4 }, { 5077, 10, -4 }, { -11051, 10, -4 }, { -10452, 10, -4 }, { -3365, 10, -4 }, { -15444, 10, -4 }, { 5479, 10, -4 }, { 19438, 10, -4 }, { 33619, 10, -4 }, { -13255, 10, -4 }, { 14624, 10, -4 }, { -22514, 10, -4 }, { 14635, 10, -4 }, { -14617, 10, -4 }, { -569, 10, -4 }, { -22382, 10, -4 }, { 6872, 10, -4 }, { -6224, 10, -4 } }, z { { -756, 10, -4 }, { -6452, 10, -4 }, { 4573, 10, -4 }, { -2127, 10, -4 }, { 9913, 10, -4 }, { -5365, 10, -4 }, { -12845, 10, -4 }, { 1555, 10, -4 }, { -368, 10, -4 }, { -9708, 10, -4 }, { -4422, 10, -4 }, { 44, 10, -2 }, { 137, 10, -4 }, { -6792, 10, -4 }, { 833, 10, -3 }, { -9148, 10, -4 }, { 2989, 10, -4 }, { 1586, 10, -3 }, { 10227, 10, -4 }, { -22453, 10, -4 }, { -15132, 10, -4 }, { 17, 10, -3 }, { -15103, 10, -4 }, { 9788, 10, -4 }, { -10096, 10, -4 }, { 12519, 10, -4 }, { -19018, 10, -4 }, { 25814, 10, -4 }, { 15686, 10, -4 }, { 13282, 10, -4 }, { 11963, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0422E9E900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 473477, 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 { 35629, 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 { "11046707 91 18187364320235811631", "11370993 144 17273705255842192714", "11543360 7 16081376241273761054", "11552529 35 17273961605281847526", "11796584 16 17458617900286975467", "12251169 10 18131638902303269575", "12363563 72 18186806898005397251", "12553582 1 18342186565332848575", "12633257 1 18270694155085340915", "12714826 92 18040716918363677877", "12892183 10 17274823549372432314", "13103583 49 18201453458129148563", "13533116 47 18195814196693661443", "13544653 18 18334574633533190660", "14123255 352 11167940255682360835", "14178342 30 18059871532143434931", "14252887 29 18059860541279952710", "14787075 74 18260548965706434888", "14790565 3 17762338419985395972", "15209289 33 18333456447493496675", "15209294 21 16415474939395206702", "15375462 189 18408044000353697715", "15475509 84 17988937638831502265", "15527383 91 18342744022244897425", "17780758 139 18130787806840768290", "1813 80 18187378613718220204", "18785283 64 18192426592567922536", "193927 3 17895202098908634226", "19433438 48 18060697308183247111", "19862831 5 13117995617526653935", "200 152 14779548955022482278", "20028762 73 17986952036738190591", "20261772 1 18131064957023067854", "20281475 54 18335708264402505485", "20645477 70 18118669136262002189", "20671657 53 16660650660622116556", "20739085 24 18342745151916455972", "221490 88 18407758136353044188", "22393880 68 11819273394798377747", "22950370 63 18340779177907310430", "231179 274 11959733759015756510", "23402655 69 11169900693747258503", "23559900 14 17894340099072631932", "23622692 88 18202014200891430857", "27216 239 11743829292462859543", "2838139 119 10807937024665877322", "3286 77 18337114578745381217", "3737641 26 18197507233672733206", "458136 41 17904208370519569773", "5104073 3 18199176288492135938", "83771 10 18335141994370714517" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36522, 10, -2 }, { 934, 10, -2 }, { 232, 10, -2 }, { 117, 10, -2 }, { 217, 10, -2 }, { 74, 10, -2 }, { 9, 10, -2 }, { -665, 10, -2 }, { 329, 10, -2 }, { 23, 10, -2 }, { 0, 10, 0 }, { -87, 10, -2 }, { -9, 10, -2 }, { 4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 80832, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1966, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 15, 17, 26, 33, 24, 21, 30, 8, 36, 25, 14, 37, 29, 20, 35, 22, 13, 7, 32, 38, 23, 2, 19, 18, 16, 40, 31, 28, 5, 3, 9, 6, 4, 34, 27, 11, 39, 10, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.57", "10 -0.15", "11 -0.14", "12 -0.15", "13 0.09", "14 -0.15", "15 -0.15", "16 0.16", "17 0.54", "18 -0.15", "19 0.16", "2 0.05", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.37", "31 0.37", "4 -0.62", "5 -0.8", "6 -0.15", "7 0.4", "8 0.23", "9 0.04" } }, { 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 { 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 { "7", "1 1 acceptor", "1 4 acceptor", "1 5 donor", "3 2 3 9 cation", "5 2 3 6 8 9 rings", "6 4 11 15 16 18 19 rings", "6 6 8 10 12 13 14 rings" } } }, count { heavy-atom 19, 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 2 } } }