REMARK Name = BDB056676 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.458 -1.393 0.520 0.00 0.00 +0.136 C ATOM 2 N LIG 1 -1.475 -2.387 0.373 0.00 0.00 -0.230 N ATOM 3 C LIG 1 -0.088 -2.357 0.223 0.00 0.00 +0.308 C ATOM 4 N LIG 1 0.503 -1.180 0.611 0.00 0.00 -0.299 N ATOM 5 H LIG 1 0.024 -0.662 1.335 0.00 0.00 +0.150 HD ATOM 6 O LIG 1 0.563 -3.306 -0.204 0.00 0.00 -0.252 OA ATOM 7 C LIG 1 -2.198 -3.636 0.271 0.00 0.00 +0.143 C ATOM 8 C LIG 1 -3.482 -3.279 1.065 0.00 0.00 +0.162 C ATOM 9 N LIG 1 -3.652 -1.801 0.848 0.00 0.00 -0.258 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -2.382 -4.054 -1.192 0.00 0.00 -0.024 A ATOM 11 C LIG 1 -3.303 -3.429 -2.052 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -3.437 -3.842 -3.381 0.00 0.00 +0.020 A ATOM 13 C LIG 1 -2.643 -4.875 -3.870 0.00 0.00 +0.041 A ATOM 14 CL LIG 1 -2.808 -5.380 -5.506 0.00 0.00 -0.084 Cl ATOM 15 C LIG 1 -1.712 -5.496 -3.043 0.00 0.00 +0.020 A ATOM 16 C LIG 1 -1.582 -5.086 -1.713 0.00 0.00 +0.007 A ENDBRANCH 7 10 BRANCH 8 17 ATOM 17 C LIG 1 -4.726 -4.109 0.818 0.00 0.00 -0.021 A ATOM 18 C LIG 1 -4.661 -5.513 0.856 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -5.805 -6.287 0.645 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -7.028 -5.666 0.409 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 -8.437 -6.619 0.152 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 -7.119 -4.277 0.387 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -5.974 -3.504 0.597 0.00 0.00 +0.007 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 -2.194 0.969 1.255 0.00 0.00 +0.131 A ATOM 25 C LIG 1 -2.155 0.014 0.242 0.00 0.00 +0.057 A ATOM 26 C LIG 1 -1.816 0.388 -1.057 0.00 0.00 +0.015 A ATOM 27 C LIG 1 -1.491 1.720 -1.329 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -1.492 2.704 -0.317 0.00 0.00 -0.038 A ATOM 29 C LIG 1 -1.848 2.298 0.983 0.00 0.00 +0.050 A BRANCH 28 30 ATOM 30 C LIG 1 -1.094 4.152 -0.654 0.00 0.00 -0.013 C ATOM 31 C LIG 1 0.356 4.177 -1.184 0.00 0.00 +0.015 C ATOM 32 C LIG 1 -1.156 5.115 0.554 0.00 0.00 +0.015 C ATOM 33 C LIG 1 -2.042 4.715 -1.734 0.00 0.00 +0.015 C ENDBRANCH 28 30 BRANCH 24 34 ATOM 34 O LIG 1 -2.446 0.598 2.550 0.00 0.00 -0.492 OA BRANCH 34 36 ATOM 35 C LIG 1 -4.162 0.125 4.141 0.00 0.00 +0.048 C ATOM 36 C LIG 1 -3.799 0.922 2.902 0.00 0.00 +0.226 C ENDBRANCH 34 36 ENDBRANCH 24 34 ENDBRANCH 1 25 BRANCH 4 37 ATOM 37 C LIG 1 1.929 -0.960 0.491 0.00 0.00 +0.106 C BRANCH 37 38 ATOM 38 C LIG 1 2.295 -0.482 -0.913 0.00 0.00 +0.019 C BRANCH 38 39 ATOM 39 C LIG 1 3.792 -0.225 -1.098 0.00 0.00 +0.011 C BRANCH 39 40 ATOM 40 C LIG 1 4.314 0.936 -0.251 0.00 0.00 +0.096 C BRANCH 40 41 ATOM 41 C LIG 1 5.764 1.280 -0.562 0.00 0.00 +0.217 C ATOM 42 N LIG 1 6.200 2.342 0.205 0.00 0.00 -0.284 N ATOM 43 H LIG 1 5.559 2.766 0.869 0.00 0.00 +0.155 HD ATOM 44 O LIG 1 6.423 0.660 -1.388 0.00 0.00 -0.275 OA BRANCH 42 45 ATOM 45 C LIG 1 7.457 2.981 0.182 0.00 0.00 +0.054 A ATOM 46 C LIG 1 7.630 4.032 1.109 0.00 0.00 +0.046 A ATOM 47 C LIG 1 8.862 4.688 1.188 0.00 0.00 +0.024 A ATOM 48 C LIG 1 9.888 4.359 0.302 0.00 0.00 +0.002 A ATOM 49 C LIG 1 9.701 3.348 -0.639 0.00 0.00 +0.002 A ATOM 50 C LIG 1 8.489 2.654 -0.696 0.00 0.00 +0.025 A BRANCH 46 51 ATOM 51 N LIG 1 6.642 4.254 2.110 0.00 0.00 -0.357 N ATOM 52 H LIG 1 6.737 5.188 2.506 0.00 0.00 +0.142 HD ATOM 53 H LIG 1 6.782 3.573 2.857 0.00 0.00 +0.142 HD ENDBRANCH 46 51 ENDBRANCH 42 45 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 13