REMARK Name = BDB030143 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.851 1.162 3.245 0.00 0.00 -0.228 N ATOM 2 H LIG 1 -0.597 0.438 3.919 0.00 0.00 +0.171 HD ATOM 3 C LIG 1 -0.230 1.312 2.019 0.00 0.00 +0.262 C ATOM 4 O LIG 1 -0.684 2.066 1.160 0.00 0.00 -0.269 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.988 0.502 1.756 0.00 0.00 +0.075 A ATOM 6 C LIG 1 1.587 -0.291 2.732 0.00 0.00 +0.154 A ATOM 7 F LIG 1 1.074 -0.344 3.972 0.00 0.00 -0.203 F ATOM 8 C LIG 1 2.721 -1.042 2.429 0.00 0.00 +0.077 A ATOM 9 CL LIG 1 3.462 -2.025 3.634 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 3.273 -1.009 1.146 0.00 0.00 +0.033 A ATOM 11 C LIG 1 2.689 -0.218 0.149 0.00 0.00 +0.004 A ATOM 12 C LIG 1 1.546 0.534 0.468 0.00 0.00 +0.026 A BRANCH 11 13 ATOM 13 C LIG 1 3.229 -0.156 -1.202 0.00 0.00 +0.089 A ATOM 14 N LIG 1 2.658 0.604 -2.198 0.00 0.00 -0.236 NA ATOM 15 C LIG 1 3.405 0.416 -3.262 0.00 0.00 +0.199 A ATOM 16 N LIG 1 4.436 -0.435 -2.997 0.00 0.00 -0.339 N ATOM 17 C LIG 1 5.441 -0.854 -3.939 0.00 0.00 +0.150 C ATOM 18 C LIG 1 4.342 -0.813 -1.686 0.00 0.00 +0.115 A ENDBRANCH 11 13 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 N LIG 1 -2.193 1.813 3.418 0.00 0.00 -0.108 NA ATOM 20 H LIG 1 -2.317 2.680 2.880 0.00 0.00 +0.172 HD BRANCH 19 21 ATOM 21 S LIG 1 -3.583 0.832 3.323 0.00 0.00 +0.075 S ATOM 22 O LIG 1 -3.497 -0.183 4.348 0.00 0.00 -0.152 OA ATOM 23 O LIG 1 -4.712 1.740 3.280 0.00 0.00 -0.152 OA BRANCH 21 28 ATOM 24 C LIG 1 -3.376 -1.009 -0.872 0.00 0.00 +0.122 A ATOM 25 C LIG 1 -2.723 -1.641 0.189 0.00 0.00 +0.067 A ATOM 26 C LIG 1 -2.753 -1.109 1.486 0.00 0.00 +0.071 A ATOM 27 CL LIG 1 -1.854 -1.982 2.674 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -3.447 0.079 1.720 0.00 0.00 +0.125 A ATOM 29 C LIG 1 -4.116 0.709 0.656 0.00 0.00 +0.033 A ATOM 30 C LIG 1 -4.076 0.169 -0.634 0.00 0.00 +0.047 A BRANCH 24 32 ATOM 31 C LIG 1 -3.825 -0.995 -3.207 0.00 0.00 +0.277 C ATOM 32 O LIG 1 -3.255 -1.644 -2.076 0.00 0.00 -0.495 OA ENDBRANCH 24 32 ENDBRANCH 21 28 ENDBRANCH 19 21 ENDBRANCH 1 19 TORSDOF 6