REMARK Name = BDB037824 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.617 0.891 -1.291 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -0.560 0.721 -0.530 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -1.532 -0.400 -0.479 0.00 0.00 +0.083 C ATOM 4 C LIG 1 -2.052 -0.552 0.958 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -2.305 0.785 1.705 0.00 0.00 +0.242 C ATOM 6 N LIG 1 -1.475 1.891 1.437 0.00 0.00 -0.254 N ATOM 7 O LIG 1 -3.167 0.810 2.595 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -0.611 1.799 0.332 0.00 0.00 +0.135 A ATOM 9 N LIG 1 0.357 2.683 -0.149 0.00 0.00 -0.218 N ATOM 10 N LIG 1 1.246 2.028 -0.948 0.00 0.00 -0.168 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -2.566 -0.100 -1.559 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -3.466 0.981 -1.489 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -4.401 1.198 -2.504 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -4.449 0.336 -3.591 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -5.349 0.547 -4.561 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -3.581 -0.742 -3.684 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -2.645 -0.960 -2.672 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 0.464 4.094 -0.054 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -0.682 4.893 -0.006 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -0.562 6.282 0.059 0.00 0.00 +0.002 A ATOM 21 C LIG 1 0.700 6.877 0.054 0.00 0.00 +0.000 A ATOM 22 C LIG 1 1.844 6.085 -0.040 0.00 0.00 +0.002 A ATOM 23 C LIG 1 1.729 4.696 -0.109 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 -3.255 -1.382 1.086 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -3.944 -1.043 1.752 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -3.255 -2.712 0.739 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -2.285 -3.269 0.239 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.503 -3.473 1.023 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -5.756 -2.846 1.084 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -6.916 -3.595 1.350 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -6.803 -4.982 1.531 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -5.560 -5.610 1.454 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -4.413 -4.858 1.197 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -8.268 -2.924 1.390 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -9.146 -3.541 2.229 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -8.205 -1.628 1.805 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -8.868 -2.898 0.169 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 6 38 ATOM 38 C LIG 1 -1.435 2.932 2.468 0.00 0.00 +0.112 C ATOM 39 C LIG 1 -2.701 3.778 2.551 0.00 0.00 +0.025 C ENDBRANCH 6 38 BRANCH 1 40 ATOM 40 C LIG 1 1.202 -0.026 -2.326 0.00 0.00 +0.162 C BRANCH 40 42 ATOM 41 C LIG 1 3.465 -0.994 -2.136 0.00 0.00 +0.241 C ATOM 42 N LIG 1 2.643 0.088 -2.279 0.00 0.00 -0.306 N ATOM 43 H LIG 1 2.990 1.017 -2.070 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 3.078 -2.157 -2.131 0.00 0.00 -0.271 OA BRANCH 41 46 ATOM 45 C LIG 1 5.485 0.357 -2.541 0.00 0.00 +0.019 C ATOM 46 C LIG 1 4.899 -0.660 -1.883 0.00 0.00 +0.021 C BRANCH 46 47 ATOM 47 C LIG 1 5.565 -1.579 -0.882 0.00 0.00 +0.125 C BRANCH 47 48 ATOM 48 N LIG 1 6.826 -1.060 -0.328 0.00 0.00 -0.288 NA ATOM 49 C LIG 1 7.433 -1.904 0.690 0.00 0.00 +0.070 C ATOM 50 C LIG 1 6.844 -3.188 1.200 0.00 0.00 +0.184 C ATOM 51 O LIG 1 8.154 -3.833 1.077 0.00 0.00 -0.376 OA ATOM 52 C LIG 1 8.640 -2.700 0.284 0.00 0.00 +0.184 C ATOM 53 C LIG 1 7.620 -0.739 1.622 0.00 0.00 +0.042 C ATOM 54 C LIG 1 6.550 -0.052 0.741 0.00 0.00 +0.087 C ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 41 46 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 11