REMARK Name = BDB030086 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.308 1.925 -0.106 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 0.284 0.966 -0.491 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 2.366 0.982 0.878 0.00 0.00 +0.262 C ATOM 4 N LIG 1 1.491 2.054 0.861 0.00 0.00 -0.228 N ATOM 5 H LIG 1 1.824 3.010 1.012 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 2.064 -0.095 0.366 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 5.847 0.207 2.167 0.00 0.00 +0.004 A ATOM 8 C LIG 1 4.582 0.091 1.566 0.00 0.00 +0.026 A ATOM 9 C LIG 1 3.689 1.176 1.528 0.00 0.00 +0.075 A ATOM 10 C LIG 1 4.075 2.386 2.100 0.00 0.00 +0.154 A ATOM 11 F LIG 1 3.247 3.444 2.076 0.00 0.00 -0.203 F ATOM 12 C LIG 1 5.326 2.513 2.702 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 5.801 4.007 3.419 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 6.210 1.433 2.738 0.00 0.00 +0.033 A BRANCH 7 18 ATOM 15 C LIG 1 9.725 -2.834 2.793 0.00 0.00 +0.150 C ATOM 16 N LIG 1 8.439 -2.282 2.454 0.00 0.00 -0.339 N ATOM 17 C LIG 1 8.027 -0.996 2.671 0.00 0.00 +0.115 A ATOM 18 C LIG 1 6.737 -0.945 2.182 0.00 0.00 +0.089 A ATOM 19 N LIG 1 6.374 -2.175 1.680 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 7.415 -2.954 1.857 0.00 0.00 +0.199 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 0.354 3.044 -1.395 0.00 0.00 +0.045 S ATOM 22 O LIG 1 1.028 4.227 -0.898 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 0.842 2.332 -2.554 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -1.386 3.416 -1.601 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 -2.243 2.211 -1.975 0.00 0.00 +0.013 C ATOM 26 C LIG 1 -3.740 2.526 -1.888 0.00 0.00 +0.027 C ATOM 27 C LIG 1 -4.388 1.449 -2.758 0.00 0.00 +0.075 C ATOM 28 C LIG 1 -3.441 1.365 -3.953 0.00 0.00 +0.022 C ATOM 29 C LIG 1 -2.049 1.714 -3.416 0.00 0.00 +0.007 C BRANCH 27 30 ATOM 30 N LIG 1 -4.485 0.168 -2.076 0.00 0.00 -0.296 N ATOM 31 H LIG 1 -3.627 -0.339 -1.926 0.00 0.00 +0.151 HD ATOM 32 C LIG 1 -5.450 -0.047 -1.123 0.00 0.00 +0.302 C ATOM 33 N LIG 1 -5.398 -1.294 -0.521 0.00 0.00 -0.286 N ATOM 34 C LIG 1 -4.622 -2.429 -1.028 0.00 0.00 +0.109 C ATOM 35 C LIG 1 -5.273 -3.768 -0.696 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -5.503 -3.943 0.804 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -5.762 -2.622 1.528 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -6.309 -1.550 0.593 0.00 0.00 +0.109 C ATOM 39 O LIG 1 -6.284 0.805 -0.831 0.00 0.00 -0.253 OA ENDBRANCH 27 30 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 7