REMARK Name = BDB029958 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.205 3.443 0.676 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 0.606 4.271 0.225 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 -1.289 3.275 0.549 0.00 0.00 -0.228 N ATOM 4 H LIG 1 -1.829 3.587 1.361 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 -1.740 2.200 -0.200 0.00 0.00 +0.262 C ATOM 6 O LIG 1 -1.006 1.553 -0.945 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 -3.172 1.818 -0.055 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -4.061 2.521 0.756 0.00 0.00 +0.154 A ATOM 9 F LIG 1 -3.644 3.590 1.455 0.00 0.00 -0.203 F ATOM 10 C LIG 1 -5.392 2.118 0.856 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 -6.491 2.987 1.860 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -5.854 1.006 0.149 0.00 0.00 +0.033 A ATOM 13 C LIG 1 -4.980 0.282 -0.672 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -3.641 0.700 -0.765 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 -5.415 -0.886 -1.422 0.00 0.00 +0.089 A ATOM 16 N LIG 1 -4.545 -1.677 -2.139 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 -5.283 -2.621 -2.678 0.00 0.00 +0.199 A ATOM 18 N LIG 1 -6.595 -2.474 -2.340 0.00 0.00 -0.339 N ATOM 19 C LIG 1 -7.671 -3.333 -2.763 0.00 0.00 +0.150 C ATOM 20 C LIG 1 -6.701 -1.371 -1.537 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 0.877 3.150 2.206 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -0.206 2.813 3.106 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 1.753 4.271 2.469 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 1.878 1.704 1.866 0.00 0.00 +0.191 C BRANCH 24 30 ATOM 25 N LIG 1 3.934 -0.977 -0.948 0.00 0.00 -0.297 N ATOM 26 H LIG 1 3.046 -1.305 -1.296 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 4.107 -1.187 0.395 0.00 0.00 +0.302 C ATOM 28 N LIG 1 2.958 -1.063 1.157 0.00 0.00 -0.285 N ATOM 29 C LIG 1 1.684 -0.512 0.686 0.00 0.00 +0.114 C ATOM 30 C LIG 1 1.044 0.420 1.721 0.00 0.00 +0.029 C ATOM 31 C LIG 1 0.846 -0.288 3.077 0.00 0.00 +0.008 C ATOM 32 C LIG 1 1.691 -1.553 3.232 0.00 0.00 +0.019 C ATOM 33 C LIG 1 3.056 -1.407 2.574 0.00 0.00 +0.109 C ATOM 34 O LIG 1 5.201 -1.453 0.885 0.00 0.00 -0.253 OA BRANCH 25 35 ATOM 35 C LIG 1 5.046 -1.135 -1.870 0.00 0.00 +0.133 C BRANCH 35 36 ATOM 36 C LIG 1 6.126 -0.061 -1.726 0.00 0.00 +0.178 C BRANCH 36 38 ATOM 37 C LIG 1 8.086 0.782 -2.724 0.00 0.00 +0.194 C ATOM 38 O LIG 1 7.030 -0.164 -2.830 0.00 0.00 -0.381 OA ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 24 30 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 9