REMARK Name = BDB027331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.010 -0.644 -1.387 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -0.577 -1.222 -0.253 0.00 0.00 +0.053 A ATOM 3 C LIG 1 0.260 -2.007 0.548 0.00 0.00 +0.134 A ATOM 4 N LIG 1 1.574 -2.239 0.318 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 2.131 -1.665 -0.774 0.00 0.00 +0.074 A ATOM 6 C LIG 1 1.378 -0.866 -1.633 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 3.569 -1.932 -0.961 0.00 0.00 +0.038 A ATOM 8 C LIG 1 4.165 -2.042 -2.226 0.00 0.00 +0.136 A ATOM 9 F LIG 1 3.427 -1.924 -3.341 0.00 0.00 -0.205 F ATOM 10 C LIG 1 5.530 -2.298 -2.383 0.00 0.00 +0.087 A ATOM 11 C LIG 1 6.354 -2.452 -1.268 0.00 0.00 +0.165 A ATOM 12 C LIG 1 5.777 -2.362 -0.002 0.00 0.00 +0.166 A ATOM 13 F LIG 1 6.507 -2.536 1.108 0.00 0.00 -0.202 F ATOM 14 C LIG 1 4.412 -2.107 0.152 0.00 0.00 +0.055 A BRANCH 11 15 ATOM 15 O LIG 1 7.665 -2.699 -1.562 0.00 0.00 -0.431 OA BRANCH 15 16 ATOM 16 C LIG 1 8.591 -2.641 -0.487 0.00 0.00 +0.541 C ATOM 17 F LIG 1 9.822 -2.868 -1.017 0.00 0.00 -0.166 F ATOM 18 F LIG 1 8.615 -1.381 0.010 0.00 0.00 -0.166 F ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 5 7 BRANCH 2 19 ATOM 19 N LIG 1 -1.936 -0.988 0.048 0.00 0.00 -0.327 N ATOM 20 C LIG 1 -2.080 -0.106 1.240 0.00 0.00 +0.129 C ATOM 21 C LIG 1 -3.553 -0.025 1.766 0.00 0.00 +0.064 C ATOM 22 C LIG 1 -4.534 -0.462 0.649 0.00 0.00 +0.028 C ATOM 23 C LIG 1 -4.221 -1.839 0.050 0.00 0.00 +0.021 C ATOM 24 C LIG 1 -2.739 -2.211 0.096 0.00 0.00 +0.105 C BRANCH 21 25 ATOM 25 N LIG 1 -3.806 -0.948 2.918 0.00 0.00 -0.321 NA ATOM 26 H LIG 1 -3.497 -1.892 2.689 0.00 0.00 +0.119 HD ATOM 27 H LIG 1 -3.211 -0.661 3.706 0.00 0.00 +0.119 HD ENDBRANCH 21 25 BRANCH 21 28 ATOM 28 C LIG 1 -3.910 1.426 2.239 0.00 0.00 +0.202 C BRANCH 28 29 ATOM 29 C LIG 1 -2.923 2.038 3.243 0.00 0.00 +0.371 C ATOM 30 F LIG 1 -2.639 1.141 4.229 0.00 0.00 -0.206 F ATOM 31 F LIG 1 -1.741 2.327 2.649 0.00 0.00 -0.206 F ENDBRANCH 28 29 BRANCH 28 32 ATOM 32 O LIG 1 -5.232 1.402 2.827 0.00 0.00 -0.384 OA ATOM 33 H LIG 1 -5.291 0.522 3.259 0.00 0.00 +0.210 HD ENDBRANCH 28 32 ENDBRANCH 21 28 ENDBRANCH 2 19 BRANCH 1 34 ATOM 34 C LIG 1 -0.776 0.194 -2.368 0.00 0.00 +0.161 C BRANCH 34 39 ATOM 35 C LIG 1 -0.613 4.660 -0.490 0.00 0.00 +0.147 A ATOM 36 C LIG 1 -1.209 3.491 -0.989 0.00 0.00 +0.147 A ATOM 37 N LIG 1 -2.529 3.113 -1.146 0.00 0.00 -0.231 NA ATOM 38 C LIG 1 -2.468 1.913 -1.686 0.00 0.00 +0.202 A ATOM 39 N LIG 1 -1.175 1.481 -1.833 0.00 0.00 -0.310 N ATOM 40 C LIG 1 -0.352 2.500 -1.443 0.00 0.00 +0.166 A ATOM 41 N LIG 1 0.990 2.541 -1.477 0.00 0.00 -0.216 NA ATOM 42 C LIG 1 1.446 3.709 -0.981 0.00 0.00 +0.225 A ATOM 43 N LIG 1 0.736 4.756 -0.506 0.00 0.00 -0.219 NA BRANCH 35 44 ATOM 44 N LIG 1 -1.343 5.739 -0.004 0.00 0.00 -0.341 N ATOM 45 H LIG 1 -0.808 6.597 -0.038 0.00 0.00 +0.144 HD ATOM 46 H LIG 1 -2.295 5.765 -0.353 0.00 0.00 +0.144 HD ENDBRANCH 35 44 ENDBRANCH 34 39 ENDBRANCH 1 34 TORSDOF 11