REMARK Name = BDB064160 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.610 -2.329 1.705 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.569 -2.008 0.266 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.104 -0.922 -0.389 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -1.884 -0.744 -1.595 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -1.057 -3.139 -0.496 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -1.351 -4.345 0.391 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -1.158 -3.799 1.796 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.436 -0.985 1.869 0.00 0.00 -0.310 N ATOM 9 H LIG 1 0.331 -0.876 0.869 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.637 -1.496 2.560 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -0.747 -1.437 3.782 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 1.430 -0.177 2.537 0.00 0.00 +0.143 C BRANCH 12 14 ATOM 13 C LIG 1 3.488 -0.487 1.065 0.00 0.00 +0.126 A ATOM 14 C LIG 1 2.459 0.337 1.560 0.00 0.00 +0.014 A ATOM 15 C LIG 1 2.365 1.662 1.107 0.00 0.00 +0.047 A ATOM 16 C LIG 1 3.278 2.156 0.182 0.00 0.00 +0.132 A ATOM 17 F LIG 1 3.148 3.429 -0.224 0.00 0.00 -0.205 F ATOM 18 C LIG 1 4.307 1.355 -0.318 0.00 0.00 +0.029 A ATOM 19 C LIG 1 4.400 0.027 0.132 0.00 0.00 +0.058 A BRANCH 18 20 ATOM 20 C LIG 1 5.252 1.879 -1.306 0.00 0.00 +0.045 A ATOM 21 C LIG 1 5.030 2.462 -2.549 0.00 0.00 +0.053 A ATOM 22 C LIG 1 3.720 2.692 -3.216 0.00 0.00 +0.067 C ATOM 23 N LIG 1 6.177 2.857 -3.225 0.00 0.00 -0.252 NA ATOM 24 C LIG 1 7.236 2.587 -2.497 0.00 0.00 +0.156 A ATOM 25 S LIG 1 6.945 1.840 -0.987 0.00 0.00 -0.075 S ENDBRANCH 18 20 BRANCH 13 27 ATOM 26 C LIG 1 4.604 -2.596 1.172 0.00 0.00 +0.277 C ATOM 27 O LIG 1 3.506 -1.772 1.540 0.00 0.00 -0.495 OA ENDBRANCH 13 27 ENDBRANCH 12 14 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 28 ATOM 28 O LIG 1 -2.706 -4.762 0.224 0.00 0.00 -0.390 OA ATOM 29 H LIG 1 -2.844 -5.545 0.786 0.00 0.00 +0.210 HD ENDBRANCH 6 28 BRANCH 3 30 ATOM 30 C LIG 1 -2.983 0.093 0.388 0.00 0.00 +0.164 C BRANCH 30 31 ATOM 31 C LIG 1 -4.521 -0.144 0.208 0.00 0.00 -0.011 C ATOM 32 C LIG 1 -4.953 -1.490 0.819 0.00 0.00 +0.013 C ATOM 33 C LIG 1 -4.958 -0.135 -1.272 0.00 0.00 +0.013 C ATOM 34 C LIG 1 -5.296 0.970 0.946 0.00 0.00 +0.013 C ENDBRANCH 30 31 BRANCH 30 35 ATOM 35 N LIG 1 -2.586 1.403 -0.150 0.00 0.00 -0.301 N ATOM 36 H LIG 1 -2.706 1.498 -1.149 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -1.539 2.105 0.408 0.00 0.00 +0.251 C ATOM 38 O LIG 1 -1.027 1.790 1.477 0.00 0.00 -0.272 OA BRANCH 37 39 ATOM 39 C LIG 1 -0.994 3.268 -0.367 0.00 0.00 +0.187 C ATOM 40 C LIG 1 -0.138 2.989 -1.582 0.00 0.00 +0.053 C ATOM 41 C LIG 1 -1.456 3.689 -1.742 0.00 0.00 +0.053 C ATOM 42 F LIG 1 -0.549 4.337 0.417 0.00 0.00 -0.232 F ENDBRANCH 37 39 ENDBRANCH 30 35 ENDBRANCH 3 30 TORSDOF 10