REMARK Name = BDB029854 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.296 1.517 0.187 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 0.096 0.857 -0.584 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 1.814 1.690 0.330 0.00 0.00 -0.228 N ATOM 4 H LIG 1 2.129 1.984 1.259 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 2.587 0.852 -0.454 0.00 0.00 +0.262 C ATOM 6 O LIG 1 2.096 0.218 -1.386 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 4.033 0.732 -0.127 0.00 0.00 +0.075 A ATOM 8 C LIG 1 4.616 1.392 0.953 0.00 0.00 +0.154 A ATOM 9 F LIG 1 3.873 2.173 1.755 0.00 0.00 -0.203 F ATOM 10 C LIG 1 5.978 1.246 1.215 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 6.701 2.067 2.547 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 6.775 0.438 0.402 0.00 0.00 +0.033 A ATOM 13 C LIG 1 6.213 -0.236 -0.688 0.00 0.00 +0.004 A ATOM 14 C LIG 1 4.839 -0.080 -0.942 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 7.007 -1.085 -1.562 0.00 0.00 +0.089 A ATOM 16 N LIG 1 6.505 -1.643 -2.717 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 7.490 -2.341 -3.234 0.00 0.00 +0.199 A ATOM 18 N LIG 1 8.611 -2.257 -2.463 0.00 0.00 -0.339 N ATOM 19 C LIG 1 9.870 -2.899 -2.738 0.00 0.00 +0.150 C ATOM 20 C LIG 1 8.324 -1.460 -1.389 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 -0.463 0.960 1.614 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -0.702 -0.454 1.439 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 0.322 1.464 2.723 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -2.013 1.854 1.552 0.00 0.00 +0.190 C BRANCH 24 27 ATOM 25 C LIG 1 -4.915 1.068 0.974 0.00 0.00 +0.075 C ATOM 26 C LIG 1 -4.206 2.215 0.222 0.00 0.00 +0.027 C ATOM 27 C LIG 1 -2.875 1.430 0.370 0.00 0.00 +0.015 C ATOM 28 C LIG 1 -3.744 0.154 0.549 0.00 0.00 +0.027 C BRANCH 25 32 ATOM 29 N LIG 1 -8.201 -0.407 0.339 0.00 0.00 -0.300 N ATOM 30 H LIG 1 -8.498 0.379 -0.221 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 -7.075 -0.145 1.084 0.00 0.00 +0.300 C ATOM 32 N LIG 1 -6.220 0.692 0.407 0.00 0.00 -0.297 N ATOM 33 H LIG 1 -6.332 0.656 -0.597 0.00 0.00 +0.151 HD ATOM 34 O LIG 1 -6.860 -0.596 2.200 0.00 0.00 -0.253 OA BRANCH 29 36 ATOM 35 C LIG 1 -10.275 -1.620 -0.128 0.00 0.00 +0.024 C ATOM 36 C LIG 1 -9.261 -1.207 0.920 0.00 0.00 +0.102 C ENDBRANCH 29 36 ENDBRANCH 25 32 ENDBRANCH 24 27 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8