REMARK Name = BDB040686 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.060 -0.628 -1.306 0.00 0.00 +0.213 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.251 -1.152 -1.010 0.00 0.00 -0.215 N ATOM 3 C LIG 1 1.046 -0.698 0.006 0.00 0.00 +0.252 C ATOM 4 O LIG 1 0.813 0.267 0.722 0.00 0.00 -0.272 OA ATOM 5 C LIG 1 2.261 -1.628 0.101 0.00 0.00 +0.141 C ATOM 6 C LIG 1 3.583 -0.931 -0.017 0.00 0.00 -0.009 A ATOM 7 C LIG 1 4.160 -0.795 1.251 0.00 0.00 -0.008 A ATOM 8 C LIG 1 5.388 -0.174 1.423 0.00 0.00 +0.015 A ATOM 9 C LIG 1 6.060 0.324 0.297 0.00 0.00 -0.015 A ATOM 10 C LIG 1 5.470 0.182 -0.978 0.00 0.00 +0.009 A ATOM 11 C LIG 1 3.256 -1.360 2.307 0.00 0.00 +0.199 C ATOM 12 F LIG 1 3.896 -2.080 3.261 0.00 0.00 -0.240 F ATOM 13 C LIG 1 4.228 -0.444 -1.142 0.00 0.00 +0.007 A ATOM 14 C LIG 1 2.359 -2.291 1.480 0.00 0.00 +0.082 C ATOM 15 N LIG 1 1.980 -2.547 -0.965 0.00 0.00 -0.281 N ATOM 16 H LIG 1 2.538 -3.350 -1.222 0.00 0.00 +0.152 HD ATOM 17 C LIG 1 0.777 -2.273 -1.574 0.00 0.00 +0.310 C ATOM 18 O LIG 1 0.294 -2.937 -2.475 0.00 0.00 -0.252 OA BRANCH 9 19 ATOM 19 C LIG 1 7.353 0.970 0.453 0.00 0.00 +0.020 A ATOM 20 C LIG 1 7.851 1.970 -0.357 0.00 0.00 +0.116 A ATOM 21 N LIG 1 9.075 2.302 0.148 0.00 0.00 -0.274 N ATOM 22 C LIG 1 9.981 3.304 -0.357 0.00 0.00 +0.172 C ATOM 23 N LIG 1 9.417 1.589 1.234 0.00 0.00 -0.179 NA ATOM 24 C LIG 1 8.368 0.783 1.421 0.00 0.00 +0.142 A ENDBRANCH 9 19 ENDBRANCH 1 2 BRANCH 1 26 ATOM 25 N LIG 1 -3.419 -0.887 -0.470 0.00 0.00 -0.279 N ATOM 26 C LIG 1 -2.087 -1.299 -0.382 0.00 0.00 +0.235 C ATOM 27 O LIG 1 -1.755 -2.198 0.397 0.00 0.00 -0.274 OA BRANCH 25 31 ATOM 28 C LIG 1 -6.366 -4.101 -0.669 0.00 0.00 +0.105 C ATOM 29 N LIG 1 -5.880 -3.164 0.338 0.00 0.00 -0.301 NA ATOM 30 C LIG 1 -5.870 -1.781 -0.173 0.00 0.00 +0.120 C ATOM 31 C LIG 1 -4.452 -1.591 0.451 0.00 0.00 +0.158 C ATOM 32 C LIG 1 -4.400 -3.152 0.373 0.00 0.00 +0.120 C BRANCH 31 33 ATOM 33 C LIG 1 -4.472 -1.041 1.874 0.00 0.00 +0.413 C ATOM 34 F LIG 1 -5.227 0.085 1.935 0.00 0.00 -0.168 F ATOM 35 F LIG 1 -4.988 -1.909 2.777 0.00 0.00 -0.168 F ATOM 36 F LIG 1 -3.228 -0.709 2.302 0.00 0.00 -0.168 F ENDBRANCH 31 33 ENDBRANCH 25 31 BRANCH 25 37 ATOM 37 C LIG 1 -3.846 0.290 -1.236 0.00 0.00 +0.144 C BRANCH 37 38 ATOM 38 C LIG 1 -4.066 1.530 -0.403 0.00 0.00 -0.030 A ATOM 39 C LIG 1 -3.115 1.983 0.523 0.00 0.00 +0.006 A ATOM 40 C LIG 1 -3.336 3.149 1.262 0.00 0.00 +0.013 A ATOM 41 C LIG 1 -4.511 3.892 1.091 0.00 0.00 +0.055 A ATOM 42 C LIG 1 -5.452 3.455 0.149 0.00 0.00 +0.013 A ATOM 43 C LIG 1 -5.232 2.289 -0.589 0.00 0.00 +0.006 A BRANCH 41 44 ATOM 44 C LIG 1 -4.741 5.161 1.875 0.00 0.00 +0.417 C ATOM 45 F LIG 1 -6.059 5.409 2.114 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -4.135 5.159 3.094 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -4.268 6.260 1.224 0.00 0.00 -0.166 F ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 25 37 ENDBRANCH 1 26 TORSDOF 8