REMARK Name = BDB029947 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.205 0.860 0.824 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 -0.227 0.253 -0.014 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 1.118 0.644 1.575 0.00 0.00 -0.228 N ATOM 4 H LIG 1 1.384 1.409 2.201 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 2.084 -0.070 0.886 0.00 0.00 +0.262 C ATOM 6 O LIG 1 1.803 -0.719 -0.120 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 3.480 -0.020 1.397 0.00 0.00 +0.075 A ATOM 8 C LIG 1 3.852 0.756 2.493 0.00 0.00 +0.154 A ATOM 9 F LIG 1 2.940 1.504 3.136 0.00 0.00 -0.203 F ATOM 10 C LIG 1 5.175 0.766 2.931 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 5.635 1.724 4.288 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 6.146 0.003 2.279 0.00 0.00 +0.033 A ATOM 13 C LIG 1 5.798 -0.784 1.175 0.00 0.00 +0.004 A ATOM 14 C LIG 1 4.459 -0.787 0.744 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 6.776 -1.597 0.468 0.00 0.00 +0.089 A ATOM 16 N LIG 1 6.435 -2.450 -0.557 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 7.559 -3.005 -0.950 0.00 0.00 +0.199 A ATOM 18 N LIG 1 8.616 -2.546 -0.220 0.00 0.00 -0.339 N ATOM 19 C LIG 1 9.987 -2.949 -0.394 0.00 0.00 +0.150 C ATOM 20 C LIG 1 8.137 -1.645 0.691 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 -0.465 2.484 0.365 0.00 0.00 +0.045 S ATOM 22 O LIG 1 0.217 3.300 1.351 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -0.146 2.587 -1.040 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -2.229 2.649 0.627 0.00 0.00 +0.190 C BRANCH 24 27 ATOM 25 C LIG 1 -4.050 0.285 -1.934 0.00 0.00 +0.073 C ATOM 26 C LIG 1 -2.942 0.750 -0.966 0.00 0.00 +0.027 C ATOM 27 C LIG 1 -3.160 2.195 -0.504 0.00 0.00 +0.013 C ATOM 28 C LIG 1 -3.180 3.180 -1.690 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -3.516 2.516 -3.027 0.00 0.00 +0.002 C ATOM 30 C LIG 1 -4.549 1.411 -2.856 0.00 0.00 +0.022 C BRANCH 25 32 ATOM 31 C LIG 1 -5.135 -1.576 -0.698 0.00 0.00 +0.216 C ATOM 32 N LIG 1 -5.174 -0.290 -1.202 0.00 0.00 -0.312 N ATOM 33 H LIG 1 -5.919 0.323 -0.899 0.00 0.00 +0.149 HD ATOM 34 O LIG 1 -4.196 -2.340 -0.892 0.00 0.00 -0.276 OA BRANCH 31 36 ATOM 35 C LIG 1 -6.399 -3.448 0.410 0.00 0.00 +0.017 C ATOM 36 C LIG 1 -6.365 -1.948 0.126 0.00 0.00 +0.069 C ATOM 37 C LIG 1 -6.388 -1.160 1.435 0.00 0.00 +0.017 C ENDBRANCH 31 36 ENDBRANCH 25 32 ENDBRANCH 24 27 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8