REMARK Name = BDB030713 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.837 -0.462 -0.052 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -2.579 -1.452 -0.740 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -1.912 -2.587 -1.215 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -0.535 -2.738 -1.028 0.00 0.00 +0.030 A ATOM 5 C LIG 1 0.196 -1.753 -0.350 0.00 0.00 +0.069 A ATOM 6 C LIG 1 -0.462 -0.613 0.141 0.00 0.00 +0.053 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -3.977 -1.264 -0.891 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -4.426 -1.278 -2.306 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -5.959 -1.452 -2.378 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -6.417 -2.757 -1.848 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -7.816 -2.679 -1.435 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.545 -3.239 -0.754 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -4.772 -2.140 0.012 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 1.594 -1.899 -0.149 0.00 0.00 -0.219 N ATOM 15 N LIG 1 2.327 -0.980 0.524 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 3.588 -1.383 0.553 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 3.680 -2.574 -0.112 0.00 0.00 +0.167 A ATOM 18 C LIG 1 2.420 -2.914 -0.564 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 4.894 -3.351 -0.330 0.00 0.00 +0.266 C ATOM 20 N LIG 1 6.094 -2.964 0.216 0.00 0.00 -0.310 N ATOM 21 H LIG 1 6.847 -3.593 -0.033 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 4.882 -4.379 -1.010 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 6.412 -1.838 1.077 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 6.652 -0.536 0.307 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 7.923 -0.602 -0.545 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 8.310 0.594 -1.291 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 8.768 1.736 -0.486 0.00 0.00 +0.112 C ATOM 28 C LIG 1 7.693 2.781 -0.146 0.00 0.00 +0.175 C ATOM 29 O LIG 1 6.985 3.204 -1.316 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 6.352 2.080 -1.938 0.00 0.00 +0.175 C ATOM 31 C LIG 1 7.382 1.016 -2.350 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 5 14 BRANCH 1 33 ATOM 32 C LIG 1 -2.135 1.770 1.042 0.00 0.00 +0.250 C ATOM 33 N LIG 1 -2.588 0.643 0.406 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -3.573 0.545 0.164 0.00 0.00 +0.155 HD ATOM 35 O LIG 1 -0.983 2.082 1.303 0.00 0.00 -0.270 OA BRANCH 32 39 ATOM 36 C LIG 1 -5.146 4.542 2.004 0.00 0.00 +0.215 A ATOM 37 N LIG 1 -5.166 3.350 2.640 0.00 0.00 -0.208 NA ATOM 38 C LIG 1 -4.172 2.449 2.353 0.00 0.00 +0.159 A ATOM 39 C LIG 1 -3.197 2.728 1.397 0.00 0.00 +0.067 A ATOM 40 C LIG 1 -3.193 3.974 0.764 0.00 0.00 +0.020 A ATOM 41 C LIG 1 -4.188 4.896 1.071 0.00 0.00 +0.068 A BRANCH 38 42 ATOM 42 C LIG 1 -4.170 1.127 3.097 0.00 0.00 +0.435 C ATOM 43 F LIG 1 -2.944 0.751 3.553 0.00 0.00 -0.164 F ATOM 44 F LIG 1 -4.616 0.097 2.320 0.00 0.00 -0.164 F ATOM 45 F LIG 1 -4.980 1.119 4.197 0.00 0.00 -0.164 F ENDBRANCH 38 42 BRANCH 36 47 ATOM 46 C LIG 1 -7.045 5.066 3.266 0.00 0.00 +0.279 C ATOM 47 O LIG 1 -6.121 5.481 2.266 0.00 0.00 -0.480 OA ENDBRANCH 36 47 ENDBRANCH 32 39 ENDBRANCH 1 33 TORSDOF 11