REMARK Name = BDB031973 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.250 -0.083 -0.977 0.00 0.00 +0.152 A ATOM 2 C LIG 1 0.176 0.650 -2.019 0.00 0.00 +0.057 A ATOM 3 C LIG 1 1.567 0.657 -2.575 0.00 0.00 +0.053 C ATOM 4 C LIG 1 -0.811 1.524 -2.719 0.00 0.00 +0.259 A ATOM 5 O LIG 1 -0.428 2.232 -3.649 0.00 0.00 -0.267 OA ATOM 6 N LIG 1 -2.135 1.480 -2.276 0.00 0.00 -0.299 N ATOM 7 C LIG 1 -3.087 2.357 -2.951 0.00 0.00 +0.154 C ATOM 8 C LIG 1 -2.567 0.678 -1.208 0.00 0.00 +0.122 A ATOM 9 C LIG 1 -1.645 -0.099 -0.589 0.00 0.00 +0.118 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -2.075 -0.985 0.529 0.00 0.00 +0.251 C ATOM 11 N LIG 1 -2.533 -2.237 0.207 0.00 0.00 -0.308 N ATOM 12 H LIG 1 -2.813 -2.787 1.012 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -1.984 -0.620 1.700 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 -2.699 -2.783 -1.098 0.00 0.00 +0.073 C ATOM 15 C LIG 1 -2.606 -4.270 -1.311 0.00 0.00 +0.024 C ATOM 16 C LIG 1 -1.537 -3.368 -1.851 0.00 0.00 +0.024 C ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 8 17 ATOM 17 N LIG 1 -3.914 0.643 -0.846 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -4.525 0.647 -1.662 0.00 0.00 +0.154 HD BRANCH 17 19 ATOM 19 C LIG 1 -4.492 1.496 0.138 0.00 0.00 +0.068 A ATOM 20 C LIG 1 -5.886 1.675 0.137 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -6.615 1.110 -0.840 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -6.538 2.441 1.099 0.00 0.00 +0.054 A ATOM 23 C LIG 1 -5.787 3.034 2.108 0.00 0.00 +0.016 A ATOM 24 I LIG 1 -6.730 4.180 3.560 0.00 0.00 -0.044 I ATOM 25 C LIG 1 -4.404 2.856 2.153 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -3.762 2.083 1.176 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 8 17 BRANCH 1 27 ATOM 27 O LIG 1 0.572 -0.954 -0.277 0.00 0.00 -0.454 OA BRANCH 27 31 ATOM 28 N LIG 1 4.803 -1.449 1.490 0.00 0.00 -0.208 N ATOM 29 C LIG 1 3.730 -0.587 1.573 0.00 0.00 +0.077 A ATOM 30 C LIG 1 2.755 -1.101 0.707 0.00 0.00 +0.044 A ATOM 31 C LIG 1 1.522 -0.421 0.574 0.00 0.00 +0.138 A ATOM 32 C LIG 1 1.292 0.729 1.342 0.00 0.00 +0.047 A ATOM 33 C LIG 1 2.277 1.224 2.194 0.00 0.00 +0.006 A ATOM 34 C LIG 1 3.296 -2.276 0.101 0.00 0.00 +0.033 A ATOM 35 C LIG 1 3.513 0.583 2.319 0.00 0.00 +0.028 A ATOM 36 C LIG 1 4.572 -2.452 0.584 0.00 0.00 +0.114 A BRANCH 28 37 ATOM 37 S LIG 1 6.311 -1.191 2.250 0.00 0.00 +0.121 S ATOM 38 O LIG 1 7.152 -2.306 1.866 0.00 0.00 -0.136 OA ATOM 39 O LIG 1 6.011 -0.916 3.638 0.00 0.00 -0.136 OA BRANCH 37 41 ATOM 40 C LIG 1 7.466 0.148 0.225 0.00 0.00 +0.129 C ATOM 41 N LIG 1 7.022 0.216 1.621 0.00 0.00 -0.178 NA ATOM 42 H LIG 1 7.739 0.548 2.268 0.00 0.00 +0.149 HD ENDBRANCH 37 41 ENDBRANCH 28 37 ENDBRANCH 27 31 ENDBRANCH 1 27 TORSDOF 8