REMARK Name = BDB052270 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 7.293 -2.107 0.257 0.00 0.00 +0.046 C ATOM 2 C LIG 1 5.874 -2.318 -0.206 0.00 0.00 -0.027 A ATOM 3 C LIG 1 4.744 -2.016 0.574 0.00 0.00 +0.037 A ATOM 4 C LIG 1 3.464 -2.433 0.163 0.00 0.00 +0.035 A ATOM 5 C LIG 1 3.288 -3.039 -1.098 0.00 0.00 +0.029 A ATOM 6 C LIG 1 4.417 -3.268 -1.874 0.00 0.00 +0.067 A ATOM 7 N LIG 1 3.960 -3.885 -3.004 0.00 0.00 -0.276 N ATOM 8 H LIG 1 4.505 -4.211 -3.794 0.00 0.00 +0.189 HD ATOM 9 N LIG 1 2.635 -4.080 -3.026 0.00 0.00 -0.173 NA ATOM 10 C LIG 1 2.200 -3.544 -1.877 0.00 0.00 +0.093 A ATOM 11 C LIG 1 5.710 -2.925 -1.468 0.00 0.00 +0.033 A ENDROOT BRANCH 3 12 ATOM 12 N LIG 1 4.801 -1.371 1.820 0.00 0.00 -0.285 N ATOM 13 H LIG 1 4.127 -1.653 2.525 0.00 0.00 +0.155 HD ATOM 14 C LIG 1 5.411 -0.194 2.175 0.00 0.00 +0.222 C ATOM 15 O LIG 1 5.353 0.141 3.362 0.00 0.00 -0.275 OA BRANCH 14 16 ATOM 16 C LIG 1 6.064 0.686 1.117 0.00 0.00 +0.138 C BRANCH 16 17 ATOM 17 C LIG 1 5.569 2.099 1.242 0.00 0.00 -0.001 A ATOM 18 S LIG 1 6.583 3.317 1.894 0.00 0.00 -0.101 S ATOM 19 C LIG 1 5.380 4.514 1.696 0.00 0.00 +0.045 A ATOM 20 C LIG 1 4.231 4.005 1.134 0.00 0.00 +0.008 A ATOM 21 C LIG 1 4.340 2.610 0.867 0.00 0.00 +0.011 A ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 3 12 BRANCH 10 22 ATOM 22 C LIG 1 0.805 -3.551 -1.545 0.00 0.00 +0.031 C ATOM 23 C LIG 1 0.153 -2.643 -0.800 0.00 0.00 +0.010 C BRANCH 23 24 ATOM 24 C LIG 1 -1.290 -2.698 -0.516 0.00 0.00 -0.023 A ATOM 25 C LIG 1 -2.011 -1.497 -0.429 0.00 0.00 +0.031 A ATOM 26 C LIG 1 -3.382 -1.490 -0.129 0.00 0.00 +0.035 A ATOM 27 C LIG 1 -4.031 -2.706 0.084 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -3.321 -3.907 0.015 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -1.957 -3.903 -0.276 0.00 0.00 +0.008 A BRANCH 26 30 ATOM 30 N LIG 1 -4.029 -0.237 -0.087 0.00 0.00 -0.269 N ATOM 31 H LIG 1 -3.442 0.567 -0.233 0.00 0.00 +0.156 HD ATOM 32 C LIG 1 -5.305 0.036 0.354 0.00 0.00 +0.307 C ATOM 33 N LIG 1 -5.717 1.346 0.130 0.00 0.00 -0.283 N ATOM 34 C LIG 1 -7.014 1.765 0.668 0.00 0.00 +0.124 C ATOM 35 C LIG 1 -7.058 3.284 0.902 0.00 0.00 +0.103 C ATOM 36 N LIG 1 -6.834 4.083 -0.321 0.00 0.00 -0.302 NA ATOM 37 C LIG 1 -6.287 5.396 0.009 0.00 0.00 +0.105 C ATOM 38 C LIG 1 -6.018 3.369 -1.320 0.00 0.00 +0.103 C ATOM 39 C LIG 1 -5.050 2.314 -0.750 0.00 0.00 +0.124 C ATOM 40 O LIG 1 -6.040 -0.772 0.915 0.00 0.00 -0.252 OA ENDBRANCH 26 30 ENDBRANCH 23 24 ENDBRANCH 10 22 TORSDOF 6