REMARK Name = BDB008124 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.282 -0.962 -0.232 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.065 -0.471 -0.682 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.028 0.539 -0.590 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -1.444 -2.134 0.087 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.161 -1.224 -0.402 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 C LIG 1 1.643 -0.725 0.979 0.00 0.00 +0.234 C ATOM 7 N LIG 1 2.532 -1.549 1.626 0.00 0.00 -0.310 N ATOM 8 H LIG 1 2.913 -2.347 1.134 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 1.262 0.353 1.443 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 3.216 -1.135 2.831 0.00 0.00 +0.139 C BRANCH 10 11 ATOM 11 C LIG 1 4.614 -0.680 2.504 0.00 0.00 -0.030 A ATOM 12 C LIG 1 4.851 0.634 2.077 0.00 0.00 +0.005 A ATOM 13 C LIG 1 6.139 1.044 1.725 0.00 0.00 +0.005 A ATOM 14 C LIG 1 7.220 0.154 1.798 0.00 0.00 -0.034 A ATOM 15 C LIG 1 6.978 -1.163 2.213 0.00 0.00 +0.005 A ATOM 16 C LIG 1 5.689 -1.576 2.562 0.00 0.00 +0.005 A BRANCH 14 17 ATOM 17 C LIG 1 8.608 0.576 1.380 0.00 0.00 +0.113 C BRANCH 17 18 ATOM 18 N LIG 1 8.996 1.861 1.952 0.00 0.00 -0.326 NA ATOM 19 H LIG 1 8.939 1.799 2.967 0.00 0.00 +0.119 HD ATOM 20 H LIG 1 9.973 2.043 1.728 0.00 0.00 +0.119 HD ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 21 ATOM 21 C LIG 1 2.218 -0.952 -1.480 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 3.337 -1.959 -1.497 0.00 0.00 -0.038 A ATOM 23 C LIG 1 4.650 -1.685 -1.162 0.00 0.00 +0.049 A ATOM 24 S LIG 1 5.665 -3.057 -1.275 0.00 0.00 -0.105 S ATOM 25 C LIG 1 4.369 -4.038 -1.799 0.00 0.00 +0.045 A ATOM 26 C LIG 1 3.188 -3.335 -1.879 0.00 0.00 +0.011 A ENDBRANCH 21 22 ENDBRANCH 5 21 ENDBRANCH 2 5 BRANCH 1 27 ATOM 27 C LIG 1 -2.371 0.126 -0.161 0.00 0.00 +0.163 C BRANCH 27 28 ATOM 28 N LIG 1 -1.865 1.142 0.770 0.00 0.00 -0.299 N ATOM 29 H LIG 1 -1.226 0.863 1.511 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -2.336 2.436 0.780 0.00 0.00 +0.253 C ATOM 31 O LIG 1 -3.136 2.825 -0.071 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -1.845 3.304 1.845 0.00 0.00 +0.095 A ATOM 33 C LIG 1 -2.143 4.649 2.030 0.00 0.00 +0.053 A ATOM 34 C LIG 1 -1.494 5.173 3.189 0.00 0.00 +0.031 A ATOM 35 C LIG 1 -0.731 4.232 3.842 0.00 0.00 +0.048 A ATOM 36 S LIG 1 -0.799 2.716 3.070 0.00 0.00 -0.090 S BRANCH 33 37 ATOM 37 N LIG 1 -2.981 5.335 1.149 0.00 0.00 -0.285 N ATOM 38 H LIG 1 -3.355 4.781 0.379 0.00 0.00 +0.155 HD ATOM 39 C LIG 1 -3.360 6.658 1.256 0.00 0.00 +0.214 C ATOM 40 O LIG 1 -3.044 7.441 2.147 0.00 0.00 -0.276 OA ATOM 41 C LIG 1 -4.280 7.082 0.140 0.00 0.00 +0.109 C ENDBRANCH 33 37 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 42 ATOM 42 C LIG 1 -3.735 -0.425 0.283 0.00 0.00 +0.067 C BRANCH 42 46 ATOM 43 C LIG 1 -5.779 -2.383 -2.994 0.00 0.00 +0.121 A ATOM 44 C LIG 1 -5.098 -3.137 -2.041 0.00 0.00 +0.046 A ATOM 45 C LIG 1 -4.448 -2.505 -0.975 0.00 0.00 +0.007 A ATOM 46 C LIG 1 -4.474 -1.112 -0.844 0.00 0.00 -0.045 A ATOM 47 C LIG 1 -5.173 -0.359 -1.793 0.00 0.00 +0.007 A ATOM 48 C LIG 1 -5.822 -0.994 -2.855 0.00 0.00 +0.046 A BRANCH 43 49 ATOM 49 O LIG 1 -6.447 -2.869 -4.082 0.00 0.00 -0.492 OA BRANCH 49 51 ATOM 50 C LIG 1 -7.316 -5.115 -3.825 0.00 0.00 +0.048 C ATOM 51 C LIG 1 -6.249 -4.233 -4.447 0.00 0.00 +0.225 C ENDBRANCH 49 51 ENDBRANCH 43 49 ENDBRANCH 42 46 ENDBRANCH 27 42 ENDBRANCH 1 27 TORSDOF 16