REMARK Name = BDB013532 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.100 -1.317 1.884 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -2.123 -2.518 1.146 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -3.390 -3.277 0.874 0.00 0.00 +0.044 C ATOM 4 C LIG 1 -0.925 -3.009 0.601 0.00 0.00 +0.004 A ATOM 5 C LIG 1 0.283 -2.334 0.781 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.326 -1.141 1.506 0.00 0.00 -0.039 A ATOM 7 C LIG 1 -0.869 -0.654 2.058 0.00 0.00 +0.009 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -3.345 -0.678 2.471 0.00 0.00 +0.145 C BRANCH 8 19 ATOM 9 C LIG 1 -6.111 0.013 -0.050 0.00 0.00 +0.189 C ATOM 10 O LIG 1 -6.489 1.404 -0.026 0.00 0.00 -0.486 OA ATOM 11 C LIG 1 -5.523 2.185 -0.590 0.00 0.00 +0.147 A ATOM 12 C LIG 1 -4.295 2.434 0.015 0.00 0.00 +0.147 A ATOM 13 C LIG 1 -3.348 3.238 -0.634 0.00 0.00 +0.032 A ATOM 14 C LIG 1 -3.643 3.799 -1.877 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -4.885 3.571 -2.467 0.00 0.00 +0.004 A ATOM 16 S LIG 1 -3.929 1.798 1.623 0.00 0.00 +0.065 S ATOM 17 O LIG 1 -4.935 2.269 2.551 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 -2.527 2.071 1.874 0.00 0.00 -0.153 OA ATOM 19 N LIG 1 -4.106 0.103 1.455 0.00 0.00 -0.169 NA ATOM 20 C LIG 1 -5.827 2.770 -1.821 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -5.521 -0.369 1.315 0.00 0.00 +0.154 C BRANCH 9 23 ATOM 22 C LIG 1 -7.188 -2.237 -0.643 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -7.405 -0.759 -0.360 0.00 0.00 +0.042 C ENDBRANCH 9 23 ENDBRANCH 8 19 ENDBRANCH 1 8 BRANCH 6 24 ATOM 24 C LIG 1 1.625 -0.365 1.713 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 2.289 0.022 0.378 0.00 0.00 -0.036 A ATOM 26 C LIG 1 1.825 1.128 -0.379 0.00 0.00 -0.044 A ATOM 27 C LIG 1 0.661 1.980 0.055 0.00 0.00 +0.044 C ATOM 28 C LIG 1 2.442 1.433 -1.604 0.00 0.00 +0.042 A ATOM 29 C LIG 1 3.502 0.669 -2.078 0.00 0.00 +0.127 A ATOM 30 F LIG 1 4.050 0.999 -3.256 0.00 0.00 -0.205 F ATOM 31 C LIG 1 3.981 -0.421 -1.360 0.00 0.00 -0.012 A ATOM 32 C LIG 1 3.361 -0.740 -0.141 0.00 0.00 +0.011 A BRANCH 31 33 ATOM 33 C LIG 1 5.130 -1.249 -1.880 0.00 0.00 +0.039 C BRANCH 33 34 ATOM 34 C LIG 1 6.406 -1.145 -1.032 0.00 0.00 +0.020 C BRANCH 34 35 ATOM 35 C LIG 1 7.073 0.239 -1.060 0.00 0.00 +0.084 C BRANCH 35 36 ATOM 36 N LIG 1 7.474 0.682 -2.405 0.00 0.00 -0.308 NA ATOM 37 C LIG 1 7.795 2.111 -2.392 0.00 0.00 +0.104 C ATOM 38 C LIG 1 8.612 -0.079 -2.922 0.00 0.00 +0.104 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 24 25 BRANCH 24 39 ATOM 39 C LIG 1 2.555 -1.109 2.693 0.00 0.00 +0.133 C BRANCH 39 40 ATOM 40 C LIG 1 1.983 -1.192 4.080 0.00 0.00 +0.306 C ATOM 41 O LIG 1 1.844 -2.210 4.738 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 1.688 0.008 4.614 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 1.360 -0.206 5.513 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 24 39 ENDBRANCH 6 24 TORSDOF 12