REMARK Name = BDB038063 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.557 -1.244 -2.794 0.00 0.00 -0.300 N ATOM 2 C LIG 1 0.362 -1.096 -3.624 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.751 -0.348 -2.884 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.851 -0.817 -1.430 0.00 0.00 +0.006 C ATOM 5 C LIG 1 0.485 -0.598 -0.690 0.00 0.00 +0.024 C ATOM 6 C LIG 1 1.684 -0.391 -1.622 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.042 -1.621 -3.592 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.990 -2.292 -4.806 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 6.389 -2.791 -5.673 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.736 -2.560 -5.293 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.600 -2.213 -4.659 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.715 -1.571 -3.484 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.910 -1.266 -2.949 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.312 -1.279 -3.054 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.958 -2.051 -3.185 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 10.090 0.822 1.280 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.180 1.897 1.831 0.00 0.00 +0.293 A ATOM 18 O LIG 1 9.587 2.619 2.744 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 7.913 2.036 1.265 0.00 0.00 -0.308 N ATOM 20 C LIG 1 7.029 3.056 1.804 0.00 0.00 +0.152 C ATOM 21 C LIG 1 7.471 1.214 0.189 0.00 0.00 +0.052 A ATOM 22 C LIG 1 8.327 0.228 -0.311 0.00 0.00 +0.004 A ATOM 23 C LIG 1 7.915 -0.595 -1.373 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.643 -0.468 -1.951 0.00 0.00 +0.033 A ATOM 25 C LIG 1 5.813 0.542 -1.464 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.211 1.363 -0.401 0.00 0.00 +0.028 A ATOM 27 C LIG 1 9.656 0.054 0.267 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 11.325 0.732 1.892 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 12.316 -0.137 1.378 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 13.372 -3.768 1.761 0.00 0.00 +0.128 C ATOM 31 N LIG 1 13.304 -2.371 1.408 0.00 0.00 -0.316 N ATOM 32 H LIG 1 14.177 -1.879 1.264 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 12.173 -1.630 1.712 0.00 0.00 +0.250 C ATOM 34 O LIG 1 11.153 -2.135 2.172 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 -2.052 -0.226 -0.663 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 -1.990 1.239 -0.530 0.00 0.00 -0.302 NA ATOM 37 C LIG 1 -2.231 1.691 0.848 0.00 0.00 +0.085 C ATOM 38 C LIG 1 -3.692 1.575 1.288 0.00 0.00 +0.023 C ATOM 39 C LIG 1 -4.609 2.337 0.323 0.00 0.00 +0.021 C ATOM 40 C LIG 1 -4.358 1.882 -1.122 0.00 0.00 +0.023 C ATOM 41 C LIG 1 -2.868 1.950 -1.472 0.00 0.00 +0.085 C BRANCH 39 42 ATOM 42 C LIG 1 -6.073 2.219 0.720 0.00 0.00 -0.043 A ATOM 43 C LIG 1 -6.737 0.978 0.699 0.00 0.00 +0.017 A ATOM 44 C LIG 1 -8.065 0.950 1.078 0.00 0.00 +0.050 A ATOM 45 C LIG 1 -9.001 -0.168 1.161 0.00 0.00 +0.255 C ATOM 46 N LIG 1 -10.202 0.352 1.564 0.00 0.00 -0.222 N ATOM 47 C LIG 1 -10.104 1.694 1.818 0.00 0.00 +0.254 C ATOM 48 O LIG 1 -10.943 2.455 2.259 0.00 0.00 -0.270 OA ATOM 49 O LIG 1 -8.717 -1.322 0.902 0.00 0.00 -0.270 OA ATOM 50 C LIG 1 -8.739 2.088 1.474 0.00 0.00 +0.049 A ATOM 51 C LIG 1 -8.124 3.322 1.516 0.00 0.00 +0.014 A ATOM 52 C LIG 1 -6.779 3.380 1.131 0.00 0.00 +0.005 A BRANCH 46 53 ATOM 53 C LIG 1 -11.344 -0.483 1.902 0.00 0.00 +0.171 C ATOM 54 C LIG 1 -11.378 -0.708 3.418 0.00 0.00 +0.240 C ATOM 55 O LIG 1 -10.398 -0.592 4.152 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 -12.586 -1.128 3.930 0.00 0.00 -0.255 N ATOM 57 H LIG 1 -12.611 -1.288 4.928 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 -13.796 -1.190 3.284 0.00 0.00 +0.219 C ATOM 59 O LIG 1 -14.820 -1.498 3.888 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 -13.786 -0.921 1.797 0.00 0.00 +0.098 C ATOM 61 C LIG 1 -12.686 0.062 1.423 0.00 0.00 +0.041 C ENDBRANCH 46 53 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 10