REMARK Name = BDB030010 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.818 -3.343 1.073 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 0.453 -4.230 1.434 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 2.989 -2.509 0.243 0.00 0.00 +0.262 C ATOM 4 N LIG 1 2.290 -3.079 1.297 0.00 0.00 -0.228 N ATOM 5 H LIG 1 2.534 -2.798 2.249 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 2.555 -2.472 -0.907 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 6.317 -0.782 -0.300 0.00 0.00 +0.004 A ATOM 8 C LIG 1 5.059 -1.362 -0.517 0.00 0.00 +0.026 A ATOM 9 C LIG 1 4.317 -1.908 0.547 0.00 0.00 +0.075 A ATOM 10 C LIG 1 4.850 -1.866 1.836 0.00 0.00 +0.154 A ATOM 11 F LIG 1 4.162 -2.380 2.870 0.00 0.00 -0.203 F ATOM 12 C LIG 1 6.098 -1.291 2.064 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 6.757 -1.245 3.655 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 6.828 -0.751 1.005 0.00 0.00 +0.033 A BRANCH 7 18 ATOM 15 C LIG 1 7.991 0.645 -4.750 0.00 0.00 +0.150 C ATOM 16 N LIG 1 7.847 0.418 -3.335 0.00 0.00 -0.339 N ATOM 17 C LIG 1 6.801 -0.224 -2.729 0.00 0.00 +0.115 A ATOM 18 C LIG 1 7.106 -0.214 -1.383 0.00 0.00 +0.089 A ATOM 19 N LIG 1 8.310 0.422 -1.175 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 8.727 0.792 -2.365 0.00 0.00 +0.199 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 -0.235 -2.047 1.406 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -1.339 -2.634 2.133 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 0.566 -0.983 1.975 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -0.755 -1.617 -0.252 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 -1.848 -0.542 -0.361 0.00 0.00 +0.012 C ATOM 26 C LIG 1 -1.402 0.837 0.150 0.00 0.00 +0.007 C ATOM 27 C LIG 1 -2.575 1.812 0.153 0.00 0.00 +0.022 C ATOM 28 C LIG 1 -3.701 1.360 1.099 0.00 0.00 +0.073 C ATOM 29 C LIG 1 -3.649 -0.145 1.415 0.00 0.00 +0.022 C ATOM 30 C LIG 1 -3.215 -0.976 0.208 0.00 0.00 +0.007 C BRANCH 28 31 ATOM 31 N LIG 1 -4.996 1.731 0.535 0.00 0.00 -0.308 N ATOM 32 H LIG 1 -5.168 1.476 -0.428 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -6.089 1.972 1.345 0.00 0.00 +0.244 C ATOM 34 O LIG 1 -6.042 1.977 2.570 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -7.386 2.199 0.654 0.00 0.00 +0.040 A ATOM 36 C LIG 1 -8.562 1.899 1.343 0.00 0.00 +0.033 A ATOM 37 C LIG 1 -9.765 2.114 0.697 0.00 0.00 +0.111 A ATOM 38 N LIG 1 -9.863 2.603 -0.558 0.00 0.00 -0.263 NA ATOM 39 C LIG 1 -8.711 2.906 -1.191 0.00 0.00 +0.111 A ATOM 40 C LIG 1 -7.457 2.725 -0.636 0.00 0.00 +0.033 A ENDBRANCH 33 35 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8