REMARK Name = BDB037828 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.497 1.553 0.551 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.059 0.646 -0.365 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -1.331 -0.204 -1.175 0.00 0.00 +0.033 A ATOM 4 C LIG 1 -2.244 -0.683 -2.152 0.00 0.00 +0.134 A ATOM 5 N LIG 1 -3.471 -0.187 -1.922 0.00 0.00 -0.161 NA ATOM 6 C LIG 1 0.139 -0.378 -1.035 0.00 0.00 +0.084 C ATOM 7 C LIG 1 0.743 0.935 -0.506 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.389 0.387 -0.690 0.00 0.00 -0.217 N ATOM 9 C LIG 1 -0.090 1.633 0.601 0.00 0.00 +0.242 C ATOM 10 O LIG 1 0.499 2.323 1.443 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.322 -1.621 -0.167 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.784 -2.804 -0.780 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.978 -3.972 -0.040 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.712 -3.969 1.321 0.00 0.00 +0.123 A ATOM 15 F LIG 1 0.898 -5.087 2.035 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.258 -2.821 1.955 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.064 -1.651 1.216 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -4.576 0.491 0.080 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -5.805 0.680 -0.568 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -6.982 0.756 0.179 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -6.940 0.617 1.565 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.724 0.383 2.207 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -4.544 0.308 1.465 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.129 0.817 -0.041 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.334 1.271 0.844 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.157 0.562 -0.917 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.981 0.363 -2.113 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.533 0.575 -0.349 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.606 0.853 -1.208 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.925 0.873 -0.726 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.154 0.598 0.631 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.090 0.303 1.485 0.00 0.00 +0.001 A ATOM 33 C LIG 1 4.782 0.287 0.998 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 8.065 1.174 -1.668 0.00 0.00 +0.417 C ATOM 35 F LIG 1 7.908 2.363 -2.312 0.00 0.00 -0.166 F ATOM 36 F LIG 1 8.197 0.232 -2.641 0.00 0.00 -0.166 F ATOM 37 F LIG 1 9.276 1.244 -1.049 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 4 38 ATOM 38 C LIG 1 -1.977 -1.549 -3.311 0.00 0.00 +0.180 C ATOM 39 O LIG 1 -0.846 -1.961 -3.568 0.00 0.00 -0.291 OA ATOM 40 C LIG 1 -3.142 -1.924 -4.195 0.00 0.00 +0.093 C ENDBRANCH 4 38 BRANCH 1 42 ATOM 41 C LIG 1 -2.178 2.441 2.800 0.00 0.00 +0.025 C ATOM 42 C LIG 1 -2.231 2.589 1.284 0.00 0.00 +0.112 C ENDBRANCH 1 42 TORSDOF 7