REMARK Name = BDB007401 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.328 0.231 -1.286 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.253 -0.454 -0.023 0.00 0.00 +0.066 C ATOM 3 C LIG 1 -1.299 0.560 0.521 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -2.530 0.014 1.224 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -2.475 0.336 2.582 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -3.453 -0.026 3.487 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -4.547 -0.736 2.991 0.00 0.00 +0.078 A ATOM 8 C LIG 1 -4.636 -1.042 1.624 0.00 0.00 +0.142 A ATOM 9 F LIG 1 -5.698 -1.707 1.146 0.00 0.00 -0.204 F ATOM 10 CL LIG 1 -5.796 -1.216 4.074 0.00 0.00 -0.081 Cl ATOM 11 N LIG 1 -1.345 1.087 2.844 0.00 0.00 -0.284 N ATOM 12 H LIG 1 -1.091 1.486 3.737 0.00 0.00 +0.155 HD ATOM 13 C LIG 1 -3.635 -0.661 0.728 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -0.612 1.325 1.692 0.00 0.00 +0.230 C ATOM 15 O LIG 1 0.408 1.992 1.645 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -1.601 1.469 -0.682 0.00 0.00 +0.075 C ATOM 17 N LIG 1 -0.334 1.549 -1.433 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 0.287 2.251 -1.004 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 19 ATOM 19 C LIG 1 -0.745 -1.873 -0.280 0.00 0.00 -0.040 A ATOM 20 C LIG 1 -1.491 -2.225 -1.417 0.00 0.00 +0.024 A ATOM 21 C LIG 1 -1.932 -3.538 -1.597 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -2.852 -3.942 -2.993 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -1.641 -4.519 -0.653 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -0.906 -4.184 0.482 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.464 -2.872 0.668 0.00 0.00 +0.004 A ENDBRANCH 2 19 BRANCH 1 27 ATOM 26 O LIG 1 2.400 1.506 -1.070 0.00 0.00 -0.274 OA ATOM 27 C LIG 1 1.856 0.409 -1.171 0.00 0.00 +0.231 C ATOM 28 N LIG 1 2.563 -0.778 -1.179 0.00 0.00 -0.314 N ATOM 29 H LIG 1 2.071 -1.657 -1.286 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 4.005 -0.796 -1.041 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 4.426 -0.595 0.412 0.00 0.00 +0.052 C BRANCH 31 32 ATOM 32 C LIG 1 5.939 -0.651 0.610 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 O LIG 1 6.224 -0.612 2.019 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 5.800 0.186 2.384 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 6.699 0.503 -0.054 0.00 0.00 +0.187 C BRANCH 35 36 ATOM 36 O LIG 1 8.092 0.368 0.227 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 8.149 0.048 1.149 0.00 0.00 +0.210 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 1 27 BRANCH 16 38 ATOM 38 C LIG 1 -2.159 2.859 -0.322 0.00 0.00 +0.023 C BRANCH 38 39 ATOM 39 C LIG 1 -2.791 3.654 -1.436 0.00 0.00 -0.009 C ATOM 40 C LIG 1 -2.745 3.290 -2.900 0.00 0.00 +0.004 C ATOM 41 C LIG 1 -4.027 3.138 -2.131 0.00 0.00 +0.004 C ENDBRANCH 38 39 ENDBRANCH 16 38 TORSDOF 10