REMARK Name = BDB029970 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.067 -1.815 -0.235 0.00 0.00 +0.045 S ATOM 2 O LIG 1 0.371 -1.620 1.167 0.00 0.00 -0.157 OA ATOM 3 O LIG 1 0.630 -2.923 -0.976 0.00 0.00 -0.157 OA ENDROOT BRANCH 1 4 ATOM 4 N LIG 1 0.553 -0.397 -1.056 0.00 0.00 -0.112 NA ATOM 5 H LIG 1 0.789 -0.638 -2.035 0.00 0.00 +0.171 HD BRANCH 4 7 ATOM 6 C LIG 1 2.929 0.277 -1.127 0.00 0.00 +0.262 C ATOM 7 N LIG 1 1.751 0.305 -0.401 0.00 0.00 -0.228 N ATOM 8 H LIG 1 1.765 0.268 0.622 0.00 0.00 +0.171 HD ATOM 9 O LIG 1 2.936 -0.021 -2.320 0.00 0.00 -0.269 OA BRANCH 6 12 ATOM 10 C LIG 1 6.632 0.809 -0.503 0.00 0.00 +0.004 A ATOM 11 C LIG 1 5.403 0.518 -1.121 0.00 0.00 +0.026 A ATOM 12 C LIG 1 4.192 0.602 -0.413 0.00 0.00 +0.075 A ATOM 13 C LIG 1 4.219 0.983 0.928 0.00 0.00 +0.154 A ATOM 14 F LIG 1 3.080 1.067 1.635 0.00 0.00 -0.203 F ATOM 15 C LIG 1 5.432 1.275 1.552 0.00 0.00 +0.077 A ATOM 16 CL LIG 1 5.467 1.745 3.209 0.00 0.00 -0.081 Cl ATOM 17 C LIG 1 6.633 1.190 0.845 0.00 0.00 +0.033 A BRANCH 10 21 ATOM 18 C LIG 1 11.371 0.902 -1.995 0.00 0.00 +0.150 C ATOM 19 N LIG 1 9.942 0.737 -1.927 0.00 0.00 -0.339 N ATOM 20 C LIG 1 9.137 1.022 -0.859 0.00 0.00 +0.115 A ATOM 21 C LIG 1 7.861 0.698 -1.274 0.00 0.00 +0.089 A ATOM 22 N LIG 1 7.890 0.233 -2.569 0.00 0.00 -0.236 NA ATOM 23 C LIG 1 9.152 0.267 -2.933 0.00 0.00 +0.199 A ENDBRANCH 10 21 ENDBRANCH 6 12 ENDBRANCH 4 7 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 C LIG 1 -1.701 -1.793 -0.517 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 -2.551 -0.919 0.415 0.00 0.00 +0.012 C ATOM 26 C LIG 1 -2.102 0.539 0.513 0.00 0.00 +0.007 C ATOM 27 C LIG 1 -3.108 1.404 1.283 0.00 0.00 +0.022 C ATOM 28 C LIG 1 -3.813 0.675 2.442 0.00 0.00 +0.073 C ATOM 29 C LIG 1 -3.003 -0.533 2.919 0.00 0.00 +0.022 C ATOM 30 C LIG 1 -2.736 -1.554 1.808 0.00 0.00 +0.007 C BRANCH 28 31 ATOM 31 N LIG 1 -5.162 0.261 2.070 0.00 0.00 -0.312 N ATOM 32 H LIG 1 -5.262 -0.588 1.530 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -6.201 1.168 1.984 0.00 0.00 +0.218 C ATOM 34 O LIG 1 -6.114 2.334 2.361 0.00 0.00 -0.275 OA BRANCH 33 35 ATOM 35 C LIG 1 -7.495 0.594 1.428 0.00 0.00 +0.130 C BRANCH 35 36 ATOM 36 C LIG 1 -7.317 -0.148 0.122 0.00 0.00 -0.039 A ATOM 37 C LIG 1 -6.876 0.532 -1.022 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -6.692 -0.152 -2.224 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -6.946 -1.521 -2.294 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -7.388 -2.206 -1.163 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -7.575 -1.524 0.041 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 9