REMARK Name = BDB031968 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.879 3.018 2.064 0.00 0.00 +0.053 C ATOM 2 C LIG 1 -0.319 2.201 1.687 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -1.631 2.895 1.738 0.00 0.00 +0.259 A ATOM 4 O LIG 1 -1.675 4.072 2.093 0.00 0.00 -0.267 OA ATOM 5 N LIG 1 -2.752 2.156 1.368 0.00 0.00 -0.299 N ATOM 6 C LIG 1 -4.041 2.822 1.542 0.00 0.00 +0.154 C ATOM 7 C LIG 1 -2.706 0.819 0.927 0.00 0.00 +0.122 A ATOM 8 C LIG 1 -1.509 0.171 0.998 0.00 0.00 +0.118 A ATOM 9 C LIG 1 -0.293 0.913 1.311 0.00 0.00 +0.152 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -1.472 -1.308 0.696 0.00 0.00 +0.251 C ATOM 11 N LIG 1 -0.562 -2.040 1.428 0.00 0.00 -0.308 N ATOM 12 H LIG 1 0.067 -1.554 2.056 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -2.259 -1.826 -0.093 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 -0.379 -3.443 1.240 0.00 0.00 +0.073 C ATOM 15 C LIG 1 0.605 -3.956 0.226 0.00 0.00 +0.024 C ATOM 16 C LIG 1 0.889 -4.116 1.690 0.00 0.00 +0.024 C ENDBRANCH 11 14 ENDBRANCH 8 10 BRANCH 7 17 ATOM 17 N LIG 1 -3.882 0.184 0.503 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -3.771 -0.841 0.464 0.00 0.00 +0.154 HD BRANCH 17 19 ATOM 19 C LIG 1 -4.584 0.513 -0.699 0.00 0.00 +0.068 A ATOM 20 C LIG 1 -5.746 -0.214 -1.016 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -6.146 -1.206 -0.204 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -6.500 0.057 -2.155 0.00 0.00 +0.054 A ATOM 23 C LIG 1 -6.096 1.080 -3.005 0.00 0.00 +0.016 A ATOM 24 I LIG 1 -7.204 1.506 -4.710 0.00 0.00 -0.044 I ATOM 25 C LIG 1 -4.950 1.823 -2.718 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -4.199 1.540 -1.570 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 7 17 BRANCH 9 27 ATOM 27 O LIG 1 0.904 0.216 1.241 0.00 0.00 -0.455 OA BRANCH 27 28 ATOM 28 C LIG 1 1.601 0.183 0.050 0.00 0.00 +0.131 A ATOM 29 C LIG 1 2.823 -0.492 0.102 0.00 0.00 +0.074 A ATOM 30 C LIG 1 3.611 -0.597 -1.041 0.00 0.00 +0.078 A ATOM 31 C LIG 1 3.182 -0.037 -2.242 0.00 0.00 +0.029 A ATOM 32 C LIG 1 1.962 0.637 -2.300 0.00 0.00 +0.006 A ATOM 33 C LIG 1 1.171 0.750 -1.154 0.00 0.00 +0.046 A BRANCH 30 34 ATOM 34 N LIG 1 4.889 -1.306 -0.978 0.00 0.00 -0.186 NA ATOM 35 S LIG 1 6.155 -0.518 -0.637 0.00 0.00 +0.109 S ATOM 36 O LIG 1 6.250 0.767 0.013 0.00 0.00 -0.232 OA ATOM 37 C LIG 1 7.296 -1.622 0.155 0.00 0.00 +0.150 C BRANCH 35 38 ATOM 38 N LIG 1 6.753 -0.214 -2.183 0.00 0.00 -0.245 NA ATOM 39 H LIG 1 6.676 -1.088 -2.687 0.00 0.00 +0.134 HD ATOM 40 H LIG 1 7.729 0.031 -2.098 0.00 0.00 +0.134 HD ENDBRANCH 35 38 ENDBRANCH 30 34 ENDBRANCH 27 28 ENDBRANCH 9 27 TORSDOF 8