REMARK Name = BDB037758 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.311 -1.964 0.780 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -0.700 -1.163 0.197 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -1.171 0.219 0.485 0.00 0.00 +0.083 C ATOM 4 C LIG 1 -2.083 0.701 -0.666 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -3.063 -0.402 -1.149 0.00 0.00 +0.242 C ATOM 6 N LIG 1 -2.539 -1.694 -1.353 0.00 0.00 -0.254 N ATOM 7 O LIG 1 -4.238 -0.116 -1.405 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -1.309 -1.976 -0.741 0.00 0.00 +0.135 A ATOM 9 N LIG 1 -0.492 -3.096 -0.856 0.00 0.00 -0.218 N ATOM 10 N LIG 1 0.343 -3.179 0.213 0.00 0.00 -0.168 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -1.816 0.203 1.868 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -2.841 -0.686 2.239 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.406 -0.633 3.516 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -2.958 0.313 4.428 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -3.503 0.362 5.651 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -1.954 1.208 4.089 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -1.388 1.157 2.814 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 -0.318 -4.006 -1.935 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -0.669 -3.658 -3.247 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -0.466 -4.570 -4.289 0.00 0.00 +0.002 A ATOM 21 C LIG 1 0.098 -5.820 -4.030 0.00 0.00 +0.000 A ATOM 22 C LIG 1 0.479 -6.158 -2.733 0.00 0.00 +0.002 A ATOM 23 C LIG 1 0.288 -5.248 -1.690 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 -2.860 1.904 -0.357 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -3.855 1.760 -0.211 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -2.271 3.107 -0.061 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -1.056 3.273 -0.065 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -3.190 4.209 0.333 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -4.500 4.298 -0.162 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -5.349 5.341 0.251 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -4.866 6.287 1.168 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -3.557 6.207 1.651 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -2.718 5.176 1.227 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -6.754 5.427 -0.296 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -7.444 6.519 0.135 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -6.774 5.483 -1.656 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -7.508 4.346 0.045 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 6 38 ATOM 38 C LIG 1 -3.489 -2.729 -1.782 0.00 0.00 +0.112 C ATOM 39 C LIG 1 -4.316 -3.271 -0.623 0.00 0.00 +0.025 C ENDBRANCH 6 38 BRANCH 1 40 ATOM 40 C LIG 1 1.241 -1.634 1.906 0.00 0.00 +0.162 C BRANCH 40 42 ATOM 41 C LIG 1 3.676 -1.883 2.149 0.00 0.00 +0.241 C ATOM 42 N LIG 1 2.588 -1.554 1.390 0.00 0.00 -0.306 N ATOM 43 H LIG 1 2.749 -1.046 0.524 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 3.598 -2.305 3.299 0.00 0.00 -0.271 OA BRANCH 41 46 ATOM 45 C LIG 1 6.103 -1.736 2.229 0.00 0.00 +0.019 C ATOM 46 C LIG 1 4.995 -1.668 1.469 0.00 0.00 +0.021 C BRANCH 46 47 ATOM 47 C LIG 1 5.054 -1.451 -0.023 0.00 0.00 +0.124 C BRANCH 47 48 ATOM 48 N LIG 1 4.351 -0.242 -0.502 0.00 0.00 -0.301 NA ATOM 49 C LIG 1 4.298 -0.222 -1.962 0.00 0.00 +0.105 C BRANCH 48 50 ATOM 50 C LIG 1 4.853 1.023 0.072 0.00 0.00 +0.092 C BRANCH 50 51 ATOM 51 C LIG 1 6.271 1.411 -0.314 0.00 0.00 +0.054 C ATOM 52 C LIG 1 6.778 2.680 0.391 0.00 0.00 +0.166 C ATOM 53 O LIG 1 7.269 3.218 -0.864 0.00 0.00 -0.379 OA ATOM 54 C LIG 1 6.478 2.243 -1.592 0.00 0.00 +0.166 C ENDBRANCH 50 51 ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 41 46 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 13