REMARK Name = BDB040201 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.021 0.761 0.941 0.00 0.00 -0.263 N ATOM 2 C LIG 1 1.167 1.498 1.012 0.00 0.00 +0.251 C ATOM 3 O LIG 1 1.374 2.678 1.220 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.268 0.560 0.763 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.625 0.819 0.714 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.487 -0.251 0.432 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.947 -1.541 0.201 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.562 -1.787 0.264 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.734 -0.705 0.548 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.245 -0.644 0.661 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.798 0.841 1.154 0.00 0.00 -0.039 A ATOM 12 C LIG 1 -2.457 0.406 1.008 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -1.342 1.267 1.095 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -1.589 2.620 1.334 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -2.893 3.097 1.460 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.974 2.220 1.365 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -5.046 -0.196 1.078 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -6.297 0.085 1.986 0.00 0.00 +0.087 C ATOM 19 C LIG 1 -5.699 -0.845 3.054 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -4.977 -0.244 4.026 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -6.581 -1.662 3.676 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -4.873 -1.507 1.933 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 -5.393 -0.521 -0.392 0.00 0.00 +0.088 C BRANCH 23 26 ATOM 24 C LIG 1 -6.870 -0.862 -3.081 0.00 0.00 +0.151 C ATOM 25 N LIG 1 -6.840 0.337 -2.288 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -6.174 0.534 -1.102 0.00 0.00 +0.134 A ATOM 27 N LIG 1 -6.376 1.780 -0.720 0.00 0.00 -0.135 NA ATOM 28 N LIG 1 -7.169 2.397 -1.657 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 -7.458 1.511 -2.583 0.00 0.00 +0.224 A ENDBRANCH 23 26 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 1.987 -3.156 0.017 0.00 0.00 +0.418 C ATOM 31 F LIG 1 1.161 -3.179 -1.065 0.00 0.00 -0.166 F ATOM 32 F LIG 1 2.922 -4.119 -0.198 0.00 0.00 -0.166 F ATOM 33 F LIG 1 1.231 -3.591 1.064 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 5.978 -0.022 0.321 0.00 0.00 +0.117 C BRANCH 34 35 ATOM 35 N LIG 1 6.356 0.097 -1.086 0.00 0.00 -0.303 NA ATOM 36 H LIG 1 5.859 0.894 -1.487 0.00 0.00 +0.123 HD BRANCH 35 37 ATOM 37 C LIG 1 7.821 0.164 -1.262 0.00 0.00 +0.064 C ATOM 38 C LIG 1 8.479 -1.216 -1.040 0.00 0.00 +0.184 C ATOM 39 O LIG 1 9.105 -1.154 -2.353 0.00 0.00 -0.376 OA ATOM 40 C LIG 1 8.150 -0.125 -2.748 0.00 0.00 +0.184 C ATOM 41 C LIG 1 8.492 1.390 -0.675 0.00 0.00 +0.032 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 8