REMARK Name = BDB008326 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.168 -0.113 -0.235 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -1.722 1.225 -0.645 0.00 0.00 +0.105 C ATOM 3 C LIG 1 -0.299 1.145 -1.200 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.673 0.482 -0.209 0.00 0.00 +0.006 C ATOM 5 C LIG 1 0.104 -0.869 0.256 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.317 -0.725 0.799 0.00 0.00 +0.105 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.872 0.419 0.189 0.00 0.00 +0.127 A ATOM 8 C LIG 1 -6.339 -0.910 0.197 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -5.384 -1.938 0.092 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -4.024 -1.656 -0.051 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -3.543 -0.342 -0.066 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -4.494 0.683 0.058 0.00 0.00 +0.069 A BRANCH 8 13 ATOM 13 C LIG 1 -7.807 -1.330 0.327 0.00 0.00 +0.138 C ATOM 14 N LIG 1 -8.280 -1.603 1.727 0.00 0.00 -0.282 NA ATOM 15 C LIG 1 -9.722 -2.013 1.746 0.00 0.00 +0.059 C ATOM 16 C LIG 1 -9.912 -3.394 1.089 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -10.712 -0.970 1.135 0.00 0.00 +0.056 C ATOM 18 C LIG 1 -10.158 -0.386 -0.119 0.00 0.00 -0.016 A ATOM 19 C LIG 1 -10.781 0.360 -1.155 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -9.796 0.629 -2.109 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -10.062 1.332 -3.292 0.00 0.00 +0.026 A ATOM 22 C LIG 1 -11.371 1.777 -3.501 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -12.373 1.529 -2.563 0.00 0.00 +0.001 A ATOM 24 N LIG 1 -8.619 0.072 -1.655 0.00 0.00 -0.356 N ATOM 25 H LIG 1 -7.734 0.109 -2.144 0.00 0.00 +0.166 HD ATOM 26 C LIG 1 -12.092 0.822 -1.387 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -8.826 -0.539 -0.449 0.00 0.00 +0.042 A BRANCH 14 28 ATOM 28 C LIG 1 -8.014 -0.454 2.636 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 -8.336 -0.640 4.128 0.00 0.00 +0.355 C ATOM 30 F LIG 1 -7.978 0.485 4.806 0.00 0.00 -0.208 F ATOM 31 F LIG 1 -7.597 -1.650 4.653 0.00 0.00 -0.208 F ENDBRANCH 28 29 ENDBRANCH 14 28 ENDBRANCH 8 13 BRANCH 7 33 ATOM 32 C LIG 1 -6.431 2.747 0.091 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -6.814 1.402 0.353 0.00 0.00 -0.495 OA ENDBRANCH 7 33 ENDBRANCH 1 11 BRANCH 4 34 ATOM 34 C LIG 1 2.065 0.269 -0.844 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 2.740 1.527 -1.227 0.00 0.00 -0.299 NA ATOM 36 C LIG 1 3.869 1.245 -2.157 0.00 0.00 +0.110 C ATOM 37 C LIG 1 5.312 1.357 -1.583 0.00 0.00 +0.125 C ATOM 38 N LIG 1 5.347 0.876 -0.189 0.00 0.00 -0.318 N ATOM 39 C LIG 1 6.623 0.521 0.274 0.00 0.00 +0.073 A ATOM 40 C LIG 1 7.718 0.415 -0.623 0.00 0.00 +0.147 A ATOM 41 O LIG 1 7.629 0.664 -1.971 0.00 0.00 -0.488 OA ATOM 42 C LIG 1 8.969 0.064 -0.147 0.00 0.00 +0.025 A ATOM 43 C LIG 1 10.257 -0.086 -0.877 0.00 0.00 +0.148 C ATOM 44 N LIG 1 11.145 -0.611 0.153 0.00 0.00 -0.281 N ATOM 45 C LIG 1 10.548 -0.605 1.405 0.00 0.00 +0.248 C ATOM 46 O LIG 1 11.047 -0.856 2.483 0.00 0.00 -0.270 OA ATOM 47 C LIG 1 9.146 -0.223 1.200 0.00 0.00 +0.045 A ATOM 48 C LIG 1 8.116 -0.162 2.114 0.00 0.00 +0.015 A ATOM 49 C LIG 1 6.852 0.208 1.637 0.00 0.00 +0.027 A ATOM 50 C LIG 1 4.408 1.554 0.727 0.00 0.00 +0.121 C ATOM 51 C LIG 1 6.283 0.547 -2.445 0.00 0.00 +0.252 C ATOM 52 C LIG 1 3.257 2.257 -0.046 0.00 0.00 +0.103 C BRANCH 44 53 ATOM 53 C LIG 1 12.572 -0.779 -0.083 0.00 0.00 +0.163 C ATOM 54 C LIG 1 13.361 0.473 0.329 0.00 0.00 +0.240 C ATOM 55 O LIG 1 12.905 1.615 0.276 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 14.682 0.266 0.660 0.00 0.00 -0.255 N ATOM 57 H LIG 1 15.213 1.093 0.901 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 15.390 -0.909 0.617 0.00 0.00 +0.219 C ATOM 59 O LIG 1 16.603 -0.924 0.814 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 14.625 -2.152 0.229 0.00 0.00 +0.098 C ATOM 61 C LIG 1 13.152 -2.028 0.582 0.00 0.00 +0.041 C ENDBRANCH 44 53 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 8