REMARK Name = BDB022155 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.383 0.815 -2.348 0.00 0.00 +0.077 A ATOM 2 C LIG 1 -0.078 0.797 -1.033 0.00 0.00 +0.057 A ATOM 3 C LIG 1 0.561 1.266 0.228 0.00 0.00 +0.066 C ATOM 4 N LIG 1 -1.368 0.251 -1.077 0.00 0.00 -0.202 N ATOM 5 N LIG 1 -1.774 0.060 -2.367 0.00 0.00 -0.171 NA ATOM 6 C LIG 1 -0.724 0.392 -3.108 0.00 0.00 +0.148 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.240 -0.104 0.025 0.00 0.00 +0.252 A ATOM 8 N LIG 1 -3.462 -0.592 -0.269 0.00 0.00 -0.210 NA ATOM 9 C LIG 1 -4.267 -0.940 0.757 0.00 0.00 +0.086 A ATOM 10 C LIG 1 -3.911 -0.771 2.085 0.00 0.00 -0.006 A ATOM 11 C LIG 1 -4.782 -1.093 3.254 0.00 0.00 +0.047 C ATOM 12 C LIG 1 -2.635 -0.282 2.279 0.00 0.00 +0.120 A ATOM 13 N LIG 1 -1.789 0.053 1.286 0.00 0.00 -0.219 NA BRANCH 9 14 ATOM 14 C LIG 1 -5.556 -1.470 0.299 0.00 0.00 +0.038 A ATOM 15 S LIG 1 -6.098 -3.024 0.788 0.00 0.00 -0.095 S ATOM 16 C LIG 1 -7.529 -2.894 -0.138 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -7.586 -1.710 -0.837 0.00 0.00 +0.008 A ATOM 18 C LIG 1 -6.442 -0.897 -0.596 0.00 0.00 +0.017 A ENDBRANCH 9 14 ENDBRANCH 4 7 BRANCH 1 21 ATOM 19 N LIG 1 2.740 1.084 -2.042 0.00 0.00 -0.311 N ATOM 20 H LIG 1 2.603 0.472 -1.243 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 1.670 1.210 -2.900 0.00 0.00 +0.247 C ATOM 22 O LIG 1 1.788 1.575 -4.064 0.00 0.00 -0.270 OA BRANCH 19 23 ATOM 23 C LIG 1 4.105 1.216 -2.514 0.00 0.00 +0.115 C BRANCH 23 24 ATOM 24 C LIG 1 5.062 1.641 -1.411 0.00 0.00 +0.139 C BRANCH 24 25 ATOM 25 C LIG 1 5.200 0.576 -0.353 0.00 0.00 +0.309 C ATOM 26 O LIG 1 4.325 -0.228 -0.058 0.00 0.00 -0.251 OA BRANCH 25 27 ATOM 27 O LIG 1 6.416 0.676 0.252 0.00 0.00 -0.465 OA BRANCH 27 29 ATOM 28 C LIG 1 6.144 0.257 2.622 0.00 0.00 +0.048 C ATOM 29 C LIG 1 6.674 -0.269 1.302 0.00 0.00 +0.229 C ENDBRANCH 27 29 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 1 21 TORSDOF 8