REMARK Name = BDB036386 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.257 -0.535 -1.387 0.00 0.00 -0.038 A ATOM 2 C LIG 1 -0.121 0.584 -2.241 0.00 0.00 +0.016 A ATOM 3 C LIG 1 1.146 1.152 -2.456 0.00 0.00 +0.021 A ATOM 4 C LIG 1 2.244 0.581 -1.826 0.00 0.00 +0.139 A ATOM 5 O LIG 1 3.376 1.276 -2.136 0.00 0.00 -0.463 OA ATOM 6 C LIG 1 3.008 2.284 -2.970 0.00 0.00 +0.196 A ATOM 7 C LIG 1 2.183 -0.531 -0.986 0.00 0.00 +0.011 A ATOM 8 C LIG 1 1.652 2.251 -3.198 0.00 0.00 +0.049 A ATOM 9 C LIG 1 0.895 -1.074 -0.785 0.00 0.00 +0.012 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -1.661 -1.107 -1.157 0.00 0.00 +0.060 C BRANCH 10 11 ATOM 11 C LIG 1 -2.631 -0.100 -0.507 0.00 0.00 -0.034 A ATOM 12 C LIG 1 -2.388 0.581 0.714 0.00 0.00 -0.017 A ATOM 13 C LIG 1 -1.116 0.443 1.503 0.00 0.00 +0.046 C ATOM 14 C LIG 1 -3.395 1.464 1.174 0.00 0.00 +0.116 A ATOM 15 N LIG 1 -3.402 2.244 2.304 0.00 0.00 -0.129 NA ATOM 16 N LIG 1 -4.549 2.900 2.349 0.00 0.00 -0.065 NA ATOM 17 N LIG 1 -5.265 2.536 1.271 0.00 0.00 -0.247 N ATOM 18 C LIG 1 -6.588 3.077 1.109 0.00 0.00 +0.175 C ATOM 19 C LIG 1 -4.583 1.651 0.470 0.00 0.00 +0.092 A ATOM 20 C LIG 1 -4.856 1.005 -0.744 0.00 0.00 -0.017 A ATOM 21 C LIG 1 -3.851 0.123 -1.187 0.00 0.00 +0.010 A BRANCH 20 22 ATOM 22 C LIG 1 -6.148 1.228 -1.471 0.00 0.00 +0.021 C ATOM 23 C LIG 1 -6.172 1.301 -2.984 0.00 0.00 +0.009 C ATOM 24 C LIG 1 -6.407 2.539 -2.179 0.00 0.00 +0.009 C ENDBRANCH 20 22 ENDBRANCH 10 11 BRANCH 10 25 ATOM 25 C LIG 1 -1.722 -2.479 -0.457 0.00 0.00 +0.133 C BRANCH 25 26 ATOM 26 C LIG 1 -3.082 -3.116 -0.606 0.00 0.00 +0.308 C ATOM 27 O LIG 1 -3.714 -3.161 -1.653 0.00 0.00 -0.251 OA BRANCH 26 28 ATOM 28 O LIG 1 -3.477 -3.662 0.577 0.00 0.00 -0.465 OA BRANCH 28 30 ATOM 29 C LIG 1 -4.634 -5.741 0.126 0.00 0.00 +0.048 C ATOM 30 C LIG 1 -4.763 -4.297 0.576 0.00 0.00 +0.229 C ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 10 25 ENDBRANCH 1 10 BRANCH 7 31 ATOM 31 C LIG 1 3.386 -1.108 -0.292 0.00 0.00 +0.148 C BRANCH 31 32 ATOM 32 N LIG 1 3.344 -0.953 1.185 0.00 0.00 -0.168 NA ATOM 33 S LIG 1 4.381 -1.977 2.062 0.00 0.00 +0.066 S ATOM 34 O LIG 1 4.189 -1.752 3.476 0.00 0.00 -0.153 OA ATOM 35 O LIG 1 4.232 -3.305 1.500 0.00 0.00 -0.153 OA ATOM 36 C LIG 1 5.985 -1.416 1.635 0.00 0.00 +0.168 A ATOM 37 C LIG 1 6.339 -0.100 1.860 0.00 0.00 +0.242 A ATOM 38 N LIG 1 7.552 0.404 1.536 0.00 0.00 -0.218 NA ATOM 39 C LIG 1 8.441 -0.451 0.973 0.00 0.00 +0.134 A ATOM 40 C LIG 1 8.166 -1.786 0.713 0.00 0.00 +0.061 A ATOM 41 CL LIG 1 9.341 -2.801 -0.013 0.00 0.00 -0.082 Cl ATOM 42 O LIG 1 5.498 0.795 2.453 0.00 0.00 -0.470 OA ATOM 43 C LIG 1 4.518 1.271 1.519 0.00 0.00 +0.191 C ATOM 44 C LIG 1 6.912 -2.281 1.048 0.00 0.00 +0.055 A ATOM 45 C LIG 1 3.226 0.452 1.687 0.00 0.00 +0.154 C BRANCH 43 46 ATOM 46 C LIG 1 4.242 2.747 1.847 0.00 0.00 +0.042 C ATOM 47 C LIG 1 5.471 3.623 1.641 0.00 0.00 +0.007 C ENDBRANCH 43 46 ENDBRANCH 31 32 ENDBRANCH 7 31 TORSDOF 10