REMARK Name = BDB009861 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.047 -2.481 -0.208 0.00 0.00 +0.058 C ATOM 2 C LIG 1 0.218 -2.106 0.590 0.00 0.00 +0.223 C ATOM 3 O LIG 1 1.011 -2.987 0.930 0.00 0.00 -0.275 OA ATOM 4 N LIG 1 0.506 -0.750 0.797 0.00 0.00 -0.288 N ATOM 5 C LIG 1 -0.405 0.301 0.277 0.00 0.00 +0.114 C ATOM 6 C LIG 1 -1.907 -0.084 0.413 0.00 0.00 +0.045 C ATOM 7 C LIG 1 -2.209 -1.582 0.244 0.00 0.00 +0.027 C ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -0.213 1.687 0.905 0.00 0.00 -0.026 A ATOM 9 C LIG 1 0.024 2.804 0.085 0.00 0.00 +0.007 A ATOM 10 C LIG 1 0.158 4.080 0.638 0.00 0.00 +0.020 A ATOM 11 C LIG 1 0.045 4.253 2.015 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 0.208 5.825 2.695 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -0.207 3.163 2.843 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.340 1.888 2.290 0.00 0.00 +0.007 A ENDBRANCH 5 8 BRANCH 6 15 ATOM 15 C LIG 1 -2.830 0.781 -0.444 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -3.780 1.607 0.183 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -4.627 2.418 -0.574 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -5.777 3.424 0.218 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -4.547 2.420 -1.962 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -3.612 1.606 -2.598 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -2.760 0.793 -1.845 0.00 0.00 +0.004 A ENDBRANCH 6 15 BRANCH 1 23 ATOM 22 C LIG 1 -1.700 -2.781 -2.733 0.00 0.00 +0.005 C ATOM 23 C LIG 1 -0.667 -2.334 -1.710 0.00 0.00 +0.013 C ENDBRANCH 1 23 BRANCH 4 24 ATOM 24 C LIG 1 1.907 -0.404 1.223 0.00 0.00 +0.101 C BRANCH 24 25 ATOM 25 C LIG 1 2.083 -0.803 2.687 0.00 0.00 +0.011 C ATOM 26 C LIG 1 3.387 -0.592 3.427 0.00 0.00 +0.006 C ATOM 27 C LIG 1 2.193 0.244 3.772 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 2.973 -1.056 0.321 0.00 0.00 +0.189 C BRANCH 28 29 ATOM 29 S LIG 1 4.145 0.116 -0.352 0.00 0.00 -0.027 S ATOM 30 O LIG 1 4.604 0.972 0.726 0.00 0.00 -0.174 OA ATOM 31 O LIG 1 5.107 -0.640 -1.133 0.00 0.00 -0.174 OA BRANCH 29 32 ATOM 32 C LIG 1 3.211 1.147 -1.498 0.00 0.00 +0.124 C ATOM 33 C LIG 1 2.604 0.344 -2.642 0.00 0.00 +0.031 C ATOM 34 C LIG 1 4.109 2.255 -2.048 0.00 0.00 +0.031 C ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 4 24 BRANCH 1 35 ATOM 35 C LIG 1 -1.359 -3.977 0.124 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 C LIG 1 -2.800 -4.401 -0.006 0.00 0.00 +0.306 C ATOM 37 O LIG 1 -3.384 -4.700 -1.032 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -3.450 -4.407 1.173 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -4.354 -4.715 0.949 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 11