REMARK Name = BDB031989 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.222 1.805 -0.882 0.00 0.00 +0.152 A ATOM 2 C LIG 1 -0.121 2.985 -0.249 0.00 0.00 +0.057 A ATOM 3 C LIG 1 1.119 3.820 -0.162 0.00 0.00 +0.053 C ATOM 4 C LIG 1 -1.338 3.544 0.409 0.00 0.00 +0.259 A ATOM 5 O LIG 1 -1.236 4.573 1.075 0.00 0.00 -0.267 OA ATOM 6 N LIG 1 -2.536 2.860 0.213 0.00 0.00 -0.299 N ATOM 7 C LIG 1 -3.756 3.495 0.708 0.00 0.00 +0.154 C ATOM 8 C LIG 1 -2.634 1.645 -0.482 0.00 0.00 +0.122 A ATOM 9 C LIG 1 -1.497 1.129 -1.011 0.00 0.00 +0.118 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -1.603 -0.117 -1.817 0.00 0.00 +0.251 C ATOM 11 N LIG 1 -1.365 -1.321 -1.212 0.00 0.00 -0.308 N ATOM 12 H LIG 1 -1.478 -2.107 -1.843 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -1.932 -0.064 -3.001 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 -1.089 -1.600 0.160 0.00 0.00 +0.073 C ATOM 15 C LIG 1 -1.725 -2.791 0.826 0.00 0.00 +0.024 C ATOM 16 C LIG 1 -0.256 -2.799 0.525 0.00 0.00 +0.024 C ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 8 17 ATOM 17 N LIG 1 -3.884 1.041 -0.656 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -3.983 0.649 -1.601 0.00 0.00 +0.154 HD BRANCH 17 19 ATOM 19 C LIG 1 -4.410 0.078 0.256 0.00 0.00 +0.068 A ATOM 20 C LIG 1 -5.421 -0.792 -0.186 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -5.808 -0.748 -1.471 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -6.022 -1.720 0.661 0.00 0.00 +0.054 A ATOM 23 C LIG 1 -5.622 -1.775 1.992 0.00 0.00 +0.016 A ATOM 24 I LIG 1 -6.487 -3.162 3.273 0.00 0.00 -0.044 I ATOM 25 C LIG 1 -4.643 -0.904 2.471 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -4.048 0.025 1.608 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 8 17 BRANCH 1 27 ATOM 27 O LIG 1 0.839 1.247 -1.577 0.00 0.00 -0.455 OA BRANCH 27 30 ATOM 28 C LIG 1 3.298 -1.406 -1.226 0.00 0.00 +0.056 A ATOM 29 C LIG 1 2.397 -0.491 -1.768 0.00 0.00 +0.071 A ATOM 30 C LIG 1 1.689 0.373 -0.929 0.00 0.00 +0.134 A ATOM 31 C LIG 1 1.887 0.329 0.455 0.00 0.00 +0.092 A ATOM 32 C LIG 1 2.777 -0.598 1.001 0.00 0.00 +0.125 A ATOM 33 C LIG 1 3.474 -1.467 0.156 0.00 0.00 +0.070 A BRANCH 28 34 ATOM 34 N LIG 1 3.994 -2.288 -2.102 0.00 0.00 -0.206 N ATOM 35 H LIG 1 3.611 -2.395 -3.040 0.00 0.00 +0.175 HD BRANCH 34 36 ATOM 36 S LIG 1 5.664 -2.300 -2.172 0.00 0.00 +0.109 S ATOM 37 O LIG 1 6.253 -2.264 -0.858 0.00 0.00 -0.138 OA ATOM 38 O LIG 1 6.026 -3.304 -3.145 0.00 0.00 -0.138 OA BRANCH 36 40 ATOM 39 C LIG 1 6.112 0.352 -2.081 0.00 0.00 +0.129 C ATOM 40 N LIG 1 5.959 -0.834 -2.937 0.00 0.00 -0.180 NA ATOM 41 H LIG 1 6.767 -0.968 -3.549 0.00 0.00 +0.149 HD ENDBRANCH 36 40 ENDBRANCH 34 36 ENDBRANCH 28 34 BRANCH 32 42 ATOM 42 O LIG 1 3.045 -0.762 2.332 0.00 0.00 -0.495 OA ATOM 43 C LIG 1 2.395 0.117 3.243 0.00 0.00 +0.277 C ENDBRANCH 32 42 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 10