REMARK Name = BDB037402 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.749 2.150 0.237 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.539 1.089 0.720 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.154 -0.237 0.709 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -2.111 -0.918 1.495 0.00 0.00 +0.085 A ATOM 5 N LIG 1 -3.046 -0.078 1.956 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 0.083 -0.720 0.025 0.00 0.00 +0.083 C ATOM 7 C LIG 1 0.498 0.339 -1.024 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.788 1.111 1.341 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.401 1.807 -0.518 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.226 2.656 -0.870 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.046 -1.102 1.138 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.450 -0.212 2.151 0.00 0.00 +0.007 A ATOM 13 C LIG 1 2.327 -0.624 3.158 0.00 0.00 +0.038 A ATOM 14 C LIG 1 2.809 -1.925 3.160 0.00 0.00 +0.123 A ATOM 15 F LIG 1 3.646 -2.319 4.129 0.00 0.00 -0.205 F ATOM 16 C LIG 1 2.434 -2.825 2.172 0.00 0.00 +0.038 A ATOM 17 C LIG 1 1.560 -2.415 1.163 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -3.833 2.072 1.276 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -4.799 2.108 2.293 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -5.844 3.032 2.233 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -5.943 3.905 1.151 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.007 3.846 0.119 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.958 2.925 0.175 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 1.694 0.040 -1.823 0.00 0.00 -0.299 N ATOM 25 H LIG 1 1.601 0.158 -2.822 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.974 0.116 -1.318 0.00 0.00 +0.245 C ATOM 27 O LIG 1 3.250 0.406 -0.164 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.071 -0.117 -2.297 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.299 0.524 -2.089 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.365 0.336 -2.984 0.00 0.00 +0.056 A ATOM 31 C LIG 1 6.187 -0.525 -4.078 0.00 0.00 +0.012 A ATOM 32 C LIG 1 4.969 -1.178 -4.279 0.00 0.00 +0.001 A ATOM 33 C LIG 1 3.912 -0.978 -3.390 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.690 1.017 -2.745 0.00 0.00 +0.417 C ATOM 35 F LIG 1 7.564 2.259 -2.202 0.00 0.00 -0.166 F ATOM 36 F LIG 1 8.492 0.314 -1.899 0.00 0.00 -0.166 F ATOM 37 F LIG 1 8.414 1.187 -3.888 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -0.938 4.622 -0.228 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -0.788 3.507 0.802 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -2.171 -2.381 1.820 0.00 0.00 +0.167 C BRANCH 40 41 ATOM 41 N LIG 1 -2.661 -3.087 0.624 0.00 0.00 -0.167 NA ATOM 42 S LIG 1 -2.153 -4.689 0.466 0.00 0.00 +0.054 S ATOM 43 O LIG 1 -2.204 -5.304 1.774 0.00 0.00 -0.153 OA ATOM 44 O LIG 1 -0.951 -4.689 -0.335 0.00 0.00 -0.153 OA ATOM 45 C LIG 1 -3.521 -5.199 -0.451 0.00 0.00 +0.150 C ATOM 46 C LIG 1 -4.472 -4.255 -0.382 0.00 0.00 +0.011 C ATOM 47 C LIG 1 -4.125 -3.015 0.406 0.00 0.00 +0.138 C ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 8