REMARK Name = BDB037646 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.043 -2.119 -0.652 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.744 -0.939 -0.931 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.272 0.333 -0.695 0.00 0.00 +0.026 A ATOM 4 C LIG 1 -1.105 1.186 -1.459 0.00 0.00 +0.078 A ATOM 5 N LIG 1 -2.090 0.498 -2.048 0.00 0.00 -0.169 NA ATOM 6 C LIG 1 0.913 0.628 0.150 0.00 0.00 +0.083 C ATOM 7 C LIG 1 1.714 -0.638 0.512 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.991 -0.759 -1.526 0.00 0.00 -0.218 N ATOM 9 C LIG 1 1.254 -1.974 -0.138 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.060 -2.919 -0.156 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.314 1.316 1.382 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -0.609 0.674 2.233 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.157 1.345 3.329 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -0.779 2.655 3.589 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -1.317 3.303 4.631 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.143 3.304 2.781 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.691 2.637 1.684 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -3.155 -1.571 -1.504 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -4.135 -1.399 -2.493 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -5.299 -2.168 -2.462 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -5.501 -3.090 -1.436 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.545 -3.237 -0.432 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.376 -2.474 -0.459 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 3.144 -0.542 0.157 0.00 0.00 -0.297 N ATOM 25 H LIG 1 3.585 -1.398 -0.186 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 4.005 0.400 0.693 0.00 0.00 +0.282 C ATOM 27 O LIG 1 3.610 1.368 1.330 0.00 0.00 -0.267 OA BRANCH 26 28 ATOM 28 C LIG 1 5.470 0.139 0.425 0.00 0.00 +0.216 A ATOM 29 N LIG 1 5.763 -0.980 -0.278 0.00 0.00 -0.219 NA ATOM 30 C LIG 1 7.080 -1.208 -0.532 0.00 0.00 +0.147 A ATOM 31 C LIG 1 8.068 -0.338 -0.095 0.00 0.00 +0.052 A ATOM 32 C LIG 1 7.653 0.768 0.611 0.00 0.00 +0.115 A ATOM 33 N LIG 1 6.365 1.031 0.886 0.00 0.00 -0.232 NA BRANCH 30 34 ATOM 34 C LIG 1 7.492 -2.439 -1.326 0.00 0.00 +0.434 C ATOM 35 F LIG 1 6.455 -3.244 -1.684 0.00 0.00 -0.164 F ATOM 36 F LIG 1 8.364 -3.232 -0.639 0.00 0.00 -0.164 F ATOM 37 F LIG 1 8.130 -2.112 -2.487 0.00 0.00 -0.164 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -0.523 -4.549 -0.284 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -0.344 -3.413 -1.285 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -1.036 2.669 -1.638 0.00 0.00 +0.153 C BRANCH 40 41 ATOM 41 C LIG 1 -1.835 3.429 -0.591 0.00 0.00 +0.220 C ATOM 42 N LIG 1 -2.977 2.813 -0.138 0.00 0.00 -0.300 N ATOM 43 H LIG 1 -3.280 1.954 -0.595 0.00 0.00 +0.150 HD ATOM 44 O LIG 1 -1.498 4.549 -0.209 0.00 0.00 -0.275 OA BRANCH 42 45 ATOM 45 C LIG 1 -3.810 3.382 0.912 0.00 0.00 +0.173 C ATOM 46 C LIG 1 -4.924 4.227 0.303 0.00 0.00 +0.044 C BRANCH 45 47 ATOM 47 C LIG 1 -4.374 2.307 1.756 0.00 0.00 +0.085 C ATOM 48 N LIG 1 -4.793 1.439 2.404 0.00 0.00 -0.195 NA ENDBRANCH 45 47 ENDBRANCH 42 45 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 10