REMARK Name = BDB061851 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.137 2.810 2.028 0.00 0.00 +0.140 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.433 2.032 1.948 0.00 0.00 -0.019 A ATOM 3 C LIG 1 3.437 2.322 1.002 0.00 0.00 +0.060 A ATOM 4 C LIG 1 4.597 1.520 0.966 0.00 0.00 +0.018 A ATOM 5 C LIG 1 4.765 0.418 1.820 0.00 0.00 -0.026 A ATOM 6 C LIG 1 3.773 0.165 2.770 0.00 0.00 +0.005 A ATOM 7 C LIG 1 2.617 0.949 2.824 0.00 0.00 +0.006 A BRANCH 3 8 ATOM 8 C LIG 1 3.288 3.456 0.011 0.00 0.00 +0.418 C ATOM 9 F LIG 1 3.173 4.674 0.612 0.00 0.00 -0.166 F ATOM 10 F LIG 1 4.339 3.567 -0.853 0.00 0.00 -0.166 F ATOM 11 F LIG 1 2.183 3.310 -0.774 0.00 0.00 -0.166 F ENDBRANCH 3 8 BRANCH 5 12 ATOM 12 C LIG 1 6.021 -0.414 1.744 0.00 0.00 +0.201 C BRANCH 12 13 ATOM 13 S LIG 1 5.761 -2.128 1.340 0.00 0.00 -0.024 S ATOM 14 O LIG 1 7.082 -2.736 1.321 0.00 0.00 -0.174 OA ATOM 15 O LIG 1 4.736 -2.690 2.200 0.00 0.00 -0.174 OA BRANCH 13 16 ATOM 16 C LIG 1 5.176 -2.367 -0.357 0.00 0.00 +0.131 C ATOM 17 C LIG 1 3.904 -1.663 -0.737 0.00 0.00 +0.028 C ATOM 18 C LIG 1 5.227 -1.200 -1.297 0.00 0.00 +0.028 C ENDBRANCH 13 16 ENDBRANCH 12 13 ENDBRANCH 5 12 ENDBRANCH 1 2 BRANCH 1 21 ATOM 19 O LIG 1 -1.080 1.427 3.023 0.00 0.00 -0.270 OA ATOM 20 C LIG 1 -0.923 1.491 1.805 0.00 0.00 +0.244 C ATOM 21 N LIG 1 0.121 2.179 1.221 0.00 0.00 -0.307 N ATOM 22 H LIG 1 0.299 2.091 0.228 0.00 0.00 +0.149 HD BRANCH 20 23 ATOM 23 C LIG 1 -1.871 0.785 0.895 0.00 0.00 +0.037 A ATOM 24 C LIG 1 -2.644 -0.248 1.449 0.00 0.00 +0.023 A ATOM 25 C LIG 1 -3.570 -0.943 0.644 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -4.479 -2.006 0.897 0.00 0.00 +0.027 A ATOM 27 C LIG 1 -5.145 -2.276 -0.276 0.00 0.00 +0.087 A ATOM 28 N LIG 1 -4.676 -1.415 -1.236 0.00 0.00 -0.346 N ATOM 29 C LIG 1 -3.706 -0.587 -0.700 0.00 0.00 +0.049 A ATOM 30 C LIG 1 -2.948 0.447 -1.269 0.00 0.00 +0.027 A ATOM 31 C LIG 1 -2.035 1.131 -0.449 0.00 0.00 +0.015 A BRANCH 28 32 ATOM 32 C LIG 1 -5.141 -1.410 -2.621 0.00 0.00 +0.125 C BRANCH 32 33 ATOM 33 C LIG 1 -6.206 -0.380 -2.852 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -7.639 -0.640 -2.457 0.00 0.00 +0.005 C ATOM 35 C LIG 1 -7.258 -0.603 -3.911 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 20 23 ENDBRANCH 1 21 TORSDOF 9