REMARK Name = BDB029997 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.621 -0.463 1.442 0.00 0.00 -0.228 N ATOM 2 H LIG 1 0.440 -1.440 1.194 0.00 0.00 +0.171 HD ATOM 3 C LIG 1 1.756 0.183 0.986 0.00 0.00 +0.262 C ATOM 4 O LIG 1 1.833 1.411 0.965 0.00 0.00 -0.269 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.889 -0.652 0.507 0.00 0.00 +0.075 A ATOM 6 C LIG 1 2.849 -2.045 0.504 0.00 0.00 +0.154 A ATOM 7 F LIG 1 1.754 -2.693 0.937 0.00 0.00 -0.203 F ATOM 8 C LIG 1 3.943 -2.779 0.048 0.00 0.00 +0.077 A ATOM 9 CL LIG 1 3.897 -4.501 0.047 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 5.086 -2.125 -0.410 0.00 0.00 +0.033 A ATOM 11 C LIG 1 5.150 -0.725 -0.421 0.00 0.00 +0.004 A ATOM 12 C LIG 1 4.043 0.003 0.042 0.00 0.00 +0.026 A BRANCH 11 13 ATOM 13 C LIG 1 6.356 -0.072 -0.907 0.00 0.00 +0.089 A ATOM 14 N LIG 1 7.476 -0.773 -1.300 0.00 0.00 -0.236 NA ATOM 15 C LIG 1 8.349 0.135 -1.675 0.00 0.00 +0.199 A ATOM 16 N LIG 1 7.842 1.393 -1.542 0.00 0.00 -0.339 N ATOM 17 C LIG 1 8.530 2.615 -1.867 0.00 0.00 +0.150 C ATOM 18 C LIG 1 6.570 1.283 -1.053 0.00 0.00 +0.115 A ENDBRANCH 11 13 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 N LIG 1 -0.633 0.411 1.574 0.00 0.00 -0.112 NA ATOM 20 H LIG 1 -0.381 1.405 1.447 0.00 0.00 +0.171 HD BRANCH 19 21 ATOM 21 S LIG 1 -1.863 0.006 0.458 0.00 0.00 +0.047 S ATOM 22 O LIG 1 -1.723 -1.409 0.180 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -1.756 0.997 -0.590 0.00 0.00 -0.157 OA BRANCH 21 25 ATOM 24 C LIG 1 -3.250 -0.385 2.799 0.00 0.00 +0.034 C ATOM 25 C LIG 1 -3.382 0.297 1.431 0.00 0.00 +0.149 C BRANCH 25 26 ATOM 26 C LIG 1 -4.647 -0.182 0.647 0.00 0.00 +0.014 C ATOM 27 C LIG 1 -5.923 -0.114 1.516 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -7.189 -0.499 0.753 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -7.365 0.339 -0.503 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -6.138 0.237 -1.395 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -4.862 0.627 -0.651 0.00 0.00 +0.005 C ENDBRANCH 25 26 ENDBRANCH 21 25 ENDBRANCH 19 21 ENDBRANCH 1 19 TORSDOF 6