REMARK Name = BDB032004 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.558 -0.918 1.046 0.00 0.00 +0.118 A ATOM 2 C LIG 1 2.729 -0.252 1.188 0.00 0.00 +0.122 A ATOM 3 N LIG 1 3.116 0.129 2.482 0.00 0.00 -0.299 N ATOM 4 C LIG 1 4.385 0.820 2.687 0.00 0.00 +0.154 C ATOM 5 C LIG 1 2.339 -0.110 3.618 0.00 0.00 +0.259 A ATOM 6 O LIG 1 2.650 0.264 4.748 0.00 0.00 -0.267 OA ATOM 7 C LIG 1 1.058 -0.848 3.426 0.00 0.00 +0.057 A ATOM 8 C LIG 1 0.266 -1.142 4.662 0.00 0.00 +0.053 C ATOM 9 C LIG 1 0.695 -1.184 2.180 0.00 0.00 +0.152 A ENDROOT BRANCH 1 12 ATOM 10 N LIG 1 0.652 -0.530 -1.148 0.00 0.00 -0.311 N ATOM 11 H LIG 1 0.777 0.445 -0.920 0.00 0.00 +0.149 HD ATOM 12 C LIG 1 1.194 -1.463 -0.294 0.00 0.00 +0.251 C ATOM 13 O LIG 1 1.352 -2.648 -0.561 0.00 0.00 -0.270 OA BRANCH 10 15 ATOM 14 C LIG 1 -0.448 0.222 -3.198 0.00 0.00 +0.024 C ATOM 15 C LIG 1 0.335 -0.881 -2.515 0.00 0.00 +0.101 C ENDBRANCH 10 15 ENDBRANCH 1 12 BRANCH 2 16 ATOM 16 N LIG 1 3.534 0.005 0.081 0.00 0.00 -0.298 N ATOM 17 H LIG 1 4.438 -0.467 0.154 0.00 0.00 +0.154 HD BRANCH 16 18 ATOM 18 C LIG 1 3.717 1.290 -0.496 0.00 0.00 +0.068 A ATOM 19 C LIG 1 4.788 1.492 -1.382 0.00 0.00 +0.145 A ATOM 20 F LIG 1 5.669 0.499 -1.581 0.00 0.00 -0.204 F ATOM 21 C LIG 1 4.980 2.700 -2.047 0.00 0.00 +0.054 A ATOM 22 C LIG 1 4.073 3.734 -1.842 0.00 0.00 +0.016 A ATOM 23 I LIG 1 4.333 5.547 -2.822 0.00 0.00 -0.044 I ATOM 24 C LIG 1 2.986 3.559 -0.984 0.00 0.00 +0.016 A ATOM 25 C LIG 1 2.805 2.338 -0.323 0.00 0.00 +0.027 A ENDBRANCH 16 18 ENDBRANCH 2 16 BRANCH 9 26 ATOM 26 O LIG 1 -0.482 -1.876 1.932 0.00 0.00 -0.453 OA BRANCH 26 27 ATOM 27 C LIG 1 -1.562 -1.200 1.393 0.00 0.00 +0.149 A ATOM 28 C LIG 1 -2.506 -1.952 0.676 0.00 0.00 +0.105 A ATOM 29 CL LIG 1 -2.299 -3.662 0.475 0.00 0.00 -0.078 Cl ATOM 30 C LIG 1 -3.649 -1.327 0.146 0.00 0.00 +0.071 A ATOM 31 C LIG 1 -3.841 0.043 0.334 0.00 0.00 +0.026 A ATOM 32 C LIG 1 -2.906 0.790 1.050 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -1.772 0.172 1.582 0.00 0.00 +0.048 A BRANCH 30 34 ATOM 34 N LIG 1 -4.618 -2.074 -0.621 0.00 0.00 -0.205 N ATOM 35 H LIG 1 -4.566 -3.071 -0.387 0.00 0.00 +0.175 HD BRANCH 34 36 ATOM 36 S LIG 1 -4.456 -2.010 -2.301 0.00 0.00 +0.109 S ATOM 37 O LIG 1 -5.248 -3.089 -2.836 0.00 0.00 -0.138 OA ATOM 38 O LIG 1 -3.068 -1.827 -2.641 0.00 0.00 -0.138 OA BRANCH 36 39 ATOM 39 N LIG 1 -5.228 -0.571 -2.634 0.00 0.00 -0.180 NA ATOM 40 H LIG 1 -4.648 0.237 -2.428 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 -6.654 -0.469 -2.345 0.00 0.00 +0.129 C ENDBRANCH 36 39 ENDBRANCH 34 36 ENDBRANCH 30 34 ENDBRANCH 26 27 ENDBRANCH 9 26 TORSDOF 9