REMARK Name = BDB037400 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.085 -1.700 -2.033 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.157 -1.674 -0.989 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.238 -0.862 0.118 0.00 0.00 +0.027 A ATOM 4 C LIG 1 1.071 -0.857 0.665 0.00 0.00 +0.086 A ATOM 5 N LIG 1 1.882 -1.681 -0.019 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 -1.458 -0.104 0.503 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -2.599 -0.260 -0.528 0.00 0.00 +0.172 C ATOM 8 N LIG 1 1.044 -2.367 -0.847 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -2.212 -0.878 -1.903 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -2.958 -0.656 -2.872 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.814 -0.683 1.876 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -1.765 0.147 3.010 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.075 -0.352 4.276 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -2.440 -1.683 4.417 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -2.743 -2.162 5.630 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -2.501 -2.527 3.316 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -2.191 -2.031 2.049 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 1.419 -3.667 -1.286 0.00 0.00 +0.067 A ATOM 19 C LIG 1 2.777 -4.011 -1.335 0.00 0.00 +0.028 A ATOM 20 C LIG 1 3.164 -5.293 -1.731 0.00 0.00 +0.002 A ATOM 21 C LIG 1 2.200 -6.240 -2.061 0.00 0.00 +0.000 A ATOM 22 C LIG 1 0.845 -5.913 -1.984 0.00 0.00 +0.002 A ATOM 23 C LIG 1 0.451 -4.633 -1.589 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -3.239 1.023 -0.910 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -3.596 1.028 -1.863 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -3.827 1.877 -0.008 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -3.750 1.732 1.204 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.595 3.026 -0.573 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -5.522 3.674 0.257 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -6.264 4.773 -0.209 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -6.051 5.227 -1.519 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -5.122 4.593 -2.346 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -4.392 3.498 -1.876 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -7.237 5.474 0.709 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -8.139 6.248 0.043 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -6.613 6.303 1.590 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -7.974 4.609 1.461 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -0.020 -1.025 -4.176 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -0.747 -2.122 -3.401 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 1.594 -0.052 1.817 0.00 0.00 +0.162 C BRANCH 40 41 ATOM 41 N LIG 1 2.991 0.239 1.588 0.00 0.00 -0.306 N ATOM 42 H LIG 1 3.479 -0.423 0.997 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 3.678 1.079 2.416 0.00 0.00 +0.240 C ATOM 44 O LIG 1 3.161 1.716 3.325 0.00 0.00 -0.271 OA BRANCH 43 45 ATOM 45 C LIG 1 5.146 1.123 2.172 0.00 0.00 +0.018 C ATOM 46 C LIG 1 5.561 1.319 0.908 0.00 0.00 +0.100 C ATOM 47 C LIG 1 6.012 1.026 3.390 0.00 0.00 +0.049 C BRANCH 46 48 ATOM 48 C LIG 1 6.982 1.410 0.516 0.00 0.00 +0.332 C ATOM 49 O LIG 1 7.942 1.279 1.256 0.00 0.00 -0.246 OA BRANCH 48 50 ATOM 50 O LIG 1 7.025 1.650 -0.821 0.00 0.00 -0.465 OA ATOM 51 C LIG 1 8.349 1.772 -1.341 0.00 0.00 +0.280 C ENDBRANCH 48 50 ENDBRANCH 46 48 ENDBRANCH 43 45 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 11