REMARK Name = BDB029849 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.424 -0.053 -1.563 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 0.510 -1.064 -1.366 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 1.816 0.591 -1.560 0.00 0.00 -0.228 N ATOM 4 H LIG 1 1.826 1.600 -1.390 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 2.848 -0.218 -1.117 0.00 0.00 +0.262 C ATOM 6 O LIG 1 2.701 -1.433 -0.998 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 4.143 0.430 -0.779 0.00 0.00 +0.075 A ATOM 8 C LIG 1 4.329 1.810 -0.831 0.00 0.00 +0.154 A ATOM 9 F LIG 1 3.319 2.618 -1.193 0.00 0.00 -0.203 F ATOM 10 C LIG 1 5.564 2.367 -0.504 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 5.796 4.074 -0.572 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 6.631 1.553 -0.118 0.00 0.00 +0.033 A ATOM 13 C LIG 1 6.469 0.164 -0.056 0.00 0.00 +0.004 A ATOM 14 C LIG 1 5.219 -0.386 -0.390 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 7.554 -0.722 0.338 0.00 0.00 +0.089 A ATOM 16 N LIG 1 7.454 -2.094 0.285 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 8.607 -2.554 0.714 0.00 0.00 +0.199 A ATOM 18 N LIG 1 9.451 -1.536 1.043 0.00 0.00 -0.339 N ATOM 19 C LIG 1 10.793 -1.682 1.545 0.00 0.00 +0.150 C ATOM 20 C LIG 1 8.798 -0.357 0.811 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 -0.653 0.650 -0.436 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -0.687 -0.229 0.710 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -0.289 2.047 -0.320 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -2.192 0.507 -1.336 0.00 0.00 +0.190 C BRANCH 24 27 ATOM 25 C LIG 1 -5.261 0.814 0.324 0.00 0.00 +0.075 C ATOM 26 C LIG 1 -4.743 0.907 -1.132 0.00 0.00 +0.027 C ATOM 27 C LIG 1 -3.325 1.128 -0.541 0.00 0.00 +0.015 C ATOM 28 C LIG 1 -3.832 0.372 0.717 0.00 0.00 +0.027 C BRANCH 25 32 ATOM 29 N LIG 1 -8.369 -1.110 0.463 0.00 0.00 -0.300 N ATOM 30 H LIG 1 -7.880 -1.989 0.547 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 -7.568 -0.062 0.076 0.00 0.00 +0.300 C ATOM 32 N LIG 1 -6.288 -0.216 0.552 0.00 0.00 -0.297 N ATOM 33 H LIG 1 -6.231 -0.784 1.387 0.00 0.00 +0.151 HD ATOM 34 O LIG 1 -7.939 0.884 -0.605 0.00 0.00 -0.253 OA BRANCH 29 36 ATOM 35 C LIG 1 -10.655 -0.249 0.784 0.00 0.00 +0.024 C ATOM 36 C LIG 1 -9.744 -1.185 0.010 0.00 0.00 +0.102 C ENDBRANCH 29 36 ENDBRANCH 25 32 ENDBRANCH 24 27 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8