REMARK Name = BDB061376 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.717 -0.781 0.265 0.00 0.00 +0.128 A ATOM 2 N LIG 1 -1.524 -1.350 0.019 0.00 0.00 -0.199 NA ATOM 3 C LIG 1 -0.431 -0.609 0.210 0.00 0.00 +0.219 A ATOM 4 N LIG 1 -0.453 0.651 0.628 0.00 0.00 -0.199 NA ATOM 5 C LIG 1 -1.627 1.223 0.901 0.00 0.00 +0.131 A ATOM 6 C LIG 1 -2.801 0.518 0.739 0.00 0.00 +0.087 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 -5.906 -3.198 -1.277 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 -4.985 -3.737 -0.246 0.00 0.00 +0.103 C ATOM 9 C LIG 1 -3.649 -2.963 -0.168 0.00 0.00 +0.122 C ATOM 10 N LIG 1 -3.905 -1.530 0.093 0.00 0.00 -0.313 N ATOM 11 C LIG 1 -4.804 -0.948 -0.927 0.00 0.00 +0.122 C ATOM 12 C LIG 1 -6.123 -1.757 -1.013 0.00 0.00 +0.103 C BRANCH 7 14 ATOM 13 C LIG 1 -8.066 -3.623 -2.455 0.00 0.00 +0.020 C ATOM 14 C LIG 1 -7.163 -3.960 -1.273 0.00 0.00 +0.081 C ENDBRANCH 7 14 ENDBRANCH 1 10 BRANCH 3 15 ATOM 15 N LIG 1 0.797 -1.244 -0.004 0.00 0.00 -0.309 N ATOM 16 H LIG 1 0.549 -2.229 -0.015 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 1.785 -0.872 1.020 0.00 0.00 +0.090 C ATOM 18 C LIG 1 2.479 0.484 0.765 0.00 0.00 +0.131 C ATOM 19 N LIG 1 3.760 0.185 0.036 0.00 0.00 -0.175 NA ATOM 20 C LIG 1 3.852 -1.285 -0.109 0.00 0.00 +0.111 C ATOM 21 C LIG 1 2.954 -1.849 0.978 0.00 0.00 +0.040 C BRANCH 19 22 ATOM 22 S LIG 1 5.112 1.004 0.641 0.00 0.00 +0.064 S ATOM 23 O LIG 1 5.575 0.257 1.794 0.00 0.00 -0.153 OA ATOM 24 O LIG 1 4.813 2.415 0.759 0.00 0.00 -0.153 OA BRANCH 22 25 ATOM 25 C LIG 1 6.307 0.813 -0.641 0.00 0.00 +0.141 A ATOM 26 C LIG 1 6.066 1.391 -1.881 0.00 0.00 +0.151 A ATOM 27 F LIG 1 4.942 2.075 -2.126 0.00 0.00 -0.203 F ATOM 28 C LIG 1 6.997 1.263 -2.910 0.00 0.00 +0.060 A ATOM 29 C LIG 1 8.174 0.553 -2.683 0.00 0.00 +0.044 A ATOM 30 CL LIG 1 9.328 0.389 -3.948 0.00 0.00 -0.083 Cl ATOM 31 C LIG 1 8.426 -0.026 -1.438 0.00 0.00 +0.022 A ATOM 32 C LIG 1 7.491 0.104 -0.408 0.00 0.00 +0.033 A ENDBRANCH 22 25 ENDBRANCH 19 22 ENDBRANCH 15 17 ENDBRANCH 3 15 BRANCH 5 33 ATOM 33 N LIG 1 -1.683 2.547 1.401 0.00 0.00 -0.283 N ATOM 34 H LIG 1 -2.460 3.041 0.984 0.00 0.00 +0.155 HD BRANCH 33 35 ATOM 35 C LIG 1 -0.624 3.303 1.790 0.00 0.00 +0.146 A ATOM 36 N LIG 1 0.546 2.881 2.277 0.00 0.00 -0.158 NA ATOM 37 N LIG 1 1.276 3.994 2.425 0.00 0.00 -0.280 N ATOM 38 H LIG 1 2.244 3.897 2.718 0.00 0.00 +0.189 HD ATOM 39 C LIG 1 0.584 5.141 2.154 0.00 0.00 +0.035 A ATOM 40 C LIG 1 1.188 6.482 2.293 0.00 0.00 +0.065 C ATOM 41 C LIG 1 -0.662 4.720 1.744 0.00 0.00 +0.068 A ENDBRANCH 33 35 ENDBRANCH 5 33 TORSDOF 8