REMARK Name = BDB029987 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.869 -1.296 -3.109 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 -0.325 -2.048 -3.542 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -2.674 -1.385 -1.435 0.00 0.00 +0.262 C ATOM 4 N LIG 1 -2.301 -1.591 -2.754 0.00 0.00 -0.228 N ATOM 5 H LIG 1 -2.976 -1.393 -3.497 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 -1.859 -1.232 -0.528 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 -5.899 -1.075 0.544 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.538 -1.136 0.194 0.00 0.00 +0.026 A ATOM 9 C LIG 1 -4.133 -1.333 -1.137 0.00 0.00 +0.075 A ATOM 10 C LIG 1 -5.109 -1.471 -2.123 0.00 0.00 +0.154 A ATOM 11 F LIG 1 -4.757 -1.655 -3.406 0.00 0.00 -0.203 F ATOM 12 C LIG 1 -6.462 -1.414 -1.788 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 -7.667 -1.587 -3.007 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -6.859 -1.218 -0.464 0.00 0.00 +0.033 A BRANCH 7 18 ATOM 15 C LIG 1 -8.412 -0.391 4.771 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -7.365 -0.566 3.798 0.00 0.00 -0.339 N ATOM 17 C LIG 1 -7.541 -0.749 2.454 0.00 0.00 +0.115 A ATOM 18 C LIG 1 -6.267 -0.868 1.937 0.00 0.00 +0.089 A ATOM 19 N LIG 1 -5.337 -0.759 2.946 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 -6.026 -0.579 4.050 0.00 0.00 +0.199 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 -0.540 0.226 -3.763 0.00 0.00 +0.045 S ATOM 22 O LIG 1 0.527 0.038 -4.720 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -1.815 0.787 -4.168 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 0.066 1.142 -2.348 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 1.520 0.863 -1.946 0.00 0.00 +0.012 C ATOM 26 C LIG 1 1.728 -0.512 -1.304 0.00 0.00 +0.007 C ATOM 27 C LIG 1 3.199 -0.785 -0.964 0.00 0.00 +0.022 C ATOM 28 C LIG 1 4.026 0.483 -0.714 0.00 0.00 +0.073 C ATOM 29 C LIG 1 3.163 1.573 -0.081 0.00 0.00 +0.022 C ATOM 30 C LIG 1 1.994 1.974 -0.983 0.00 0.00 +0.007 C BRANCH 28 31 ATOM 31 N LIG 1 5.183 0.181 0.117 0.00 0.00 -0.312 N ATOM 32 H LIG 1 5.071 -0.480 0.875 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 6.318 0.969 0.107 0.00 0.00 +0.216 C ATOM 34 O LIG 1 6.460 1.901 -0.685 0.00 0.00 -0.276 OA BRANCH 33 35 ATOM 35 C LIG 1 7.359 0.556 1.181 0.00 0.00 +0.075 C ATOM 36 C LIG 1 8.493 1.565 1.516 0.00 0.00 +0.013 C ATOM 37 C LIG 1 8.398 1.089 2.978 0.00 0.00 +0.001 C ATOM 38 C LIG 1 6.944 0.682 2.674 0.00 0.00 +0.013 C ENDBRANCH 33 35 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8