REMARK Name = BDB039860 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.237 1.421 2.115 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -0.653 1.987 1.381 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 -0.776 0.168 2.419 0.00 0.00 +0.298 C ATOM 4 O LIG 1 -0.275 -0.599 3.228 0.00 0.00 -0.265 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.953 -0.128 1.636 0.00 0.00 +0.192 A ATOM 6 O LIG 1 -2.379 0.772 0.690 0.00 0.00 -0.450 OA ATOM 7 C LIG 1 -3.483 0.239 0.096 0.00 0.00 +0.138 A ATOM 8 C LIG 1 -3.778 -0.997 0.648 0.00 0.00 +0.021 A ATOM 9 C LIG 1 -4.882 -1.695 0.147 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -5.637 -1.105 -0.885 0.00 0.00 +0.024 A ATOM 11 C LIG 1 -5.345 0.162 -1.435 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -4.218 0.839 -0.929 0.00 0.00 +0.070 A ATOM 13 C LIG 1 -2.789 -1.229 1.636 0.00 0.00 +0.063 A BRANCH 11 14 ATOM 14 N LIG 1 -6.125 0.689 -2.479 0.00 0.00 -0.336 N ATOM 15 C LIG 1 -5.771 1.988 -3.050 0.00 0.00 +0.129 C ATOM 16 C LIG 1 -7.559 0.385 -2.462 0.00 0.00 +0.129 C ENDBRANCH 11 14 ENDBRANCH 3 5 BRANCH 1 17 ATOM 17 S LIG 1 1.066 2.091 2.886 0.00 0.00 +0.076 S ATOM 18 O LIG 1 0.737 2.170 4.289 0.00 0.00 -0.150 OA ATOM 19 O LIG 1 1.385 3.289 2.136 0.00 0.00 -0.150 OA BRANCH 17 22 ATOM 20 C LIG 1 3.605 -0.248 0.815 0.00 0.00 +0.123 A ATOM 21 C LIG 1 2.620 0.663 1.199 0.00 0.00 +0.076 A ATOM 22 C LIG 1 2.368 0.939 2.557 0.00 0.00 +0.130 A ATOM 23 C LIG 1 3.130 0.316 3.542 0.00 0.00 +0.068 A ATOM 24 CL LIG 1 2.990 0.590 5.236 0.00 0.00 -0.082 Cl ATOM 25 C LIG 1 4.120 -0.597 3.151 0.00 0.00 +0.025 A ATOM 26 C LIG 1 4.357 -0.881 1.800 0.00 0.00 +0.047 A BRANCH 20 27 ATOM 27 O LIG 1 3.722 -0.416 -0.534 0.00 0.00 -0.490 OA BRANCH 27 28 ATOM 28 C LIG 1 4.659 -1.372 -1.029 0.00 0.00 +0.257 C BRANCH 28 29 ATOM 29 C LIG 1 6.040 -0.750 -1.217 0.00 0.00 +0.200 C BRANCH 29 31 ATOM 30 C LIG 1 8.230 -1.205 -1.958 0.00 0.00 +0.194 C ATOM 31 O LIG 1 6.942 -1.747 -1.699 0.00 0.00 -0.380 OA ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 20 27 ENDBRANCH 17 22 ENDBRANCH 1 17 TORSDOF 8