REMARK Name = BDB038171 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.770 1.143 3.256 0.00 0.00 +0.147 A ATOM 2 C LIG 1 -3.454 1.648 4.511 0.00 0.00 +0.099 A ATOM 3 CL LIG 1 -4.627 2.293 5.593 0.00 0.00 -0.078 Cl ATOM 4 C LIG 1 -2.133 1.591 4.874 0.00 0.00 +0.137 A ATOM 5 N LIG 1 -1.166 1.096 4.081 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 -1.529 0.631 2.874 0.00 0.00 +0.220 A ATOM 7 N LIG 1 -2.807 0.642 2.452 0.00 0.00 -0.198 NA ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 -0.539 0.169 2.027 0.00 0.00 -0.297 N ATOM 9 C LIG 1 0.748 -0.153 2.659 0.00 0.00 +0.123 C ATOM 10 C LIG 1 1.663 -0.960 1.704 0.00 0.00 +0.103 C ATOM 11 N LIG 1 1.592 -0.569 0.280 0.00 0.00 -0.299 NA ATOM 12 C LIG 1 0.183 -0.716 -0.181 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -0.932 -0.678 0.904 0.00 0.00 +0.123 C BRANCH 11 14 ATOM 14 C LIG 1 2.052 0.814 0.041 0.00 0.00 +0.088 C BRANCH 14 15 ATOM 15 C LIG 1 3.521 1.091 0.426 0.00 0.00 +0.006 C ATOM 16 C LIG 1 3.891 2.548 0.123 0.00 0.00 +0.024 C ATOM 17 C LIG 1 5.319 2.822 0.586 0.00 0.00 +0.108 C ATOM 18 N LIG 1 6.277 1.823 0.124 0.00 0.00 -0.298 N ATOM 19 C LIG 1 7.590 1.952 0.571 0.00 0.00 +0.247 C ATOM 20 O LIG 1 7.932 2.745 1.447 0.00 0.00 -0.270 OA ATOM 21 C LIG 1 5.782 0.786 -0.778 0.00 0.00 +0.108 C ATOM 22 C LIG 1 4.508 0.120 -0.253 0.00 0.00 +0.024 C BRANCH 19 23 ATOM 23 C LIG 1 8.638 1.099 -0.021 0.00 0.00 +0.037 A ATOM 24 C LIG 1 8.961 1.206 -1.373 0.00 0.00 +0.015 A ATOM 25 C LIG 1 9.980 0.407 -1.908 0.00 0.00 +0.024 A ATOM 26 C LIG 1 10.694 -0.502 -1.110 0.00 0.00 +0.038 A ATOM 27 C LIG 1 10.365 -0.568 0.257 0.00 0.00 +0.024 A ATOM 28 C LIG 1 9.349 0.228 0.801 0.00 0.00 +0.015 A BRANCH 26 29 ATOM 29 N LIG 1 11.739 -1.319 -1.664 0.00 0.00 -0.255 N ATOM 30 C LIG 1 11.718 -1.741 -3.000 0.00 0.00 +0.313 C ATOM 31 O LIG 1 10.859 -1.479 -3.839 0.00 0.00 -0.252 OA ATOM 32 N LIG 1 12.766 -2.545 -3.378 0.00 0.00 -0.240 N ATOM 33 H LIG 1 12.725 -2.897 -4.326 0.00 0.00 +0.159 HD ATOM 34 C LIG 1 13.966 -2.692 -2.742 0.00 0.00 +0.222 C ATOM 35 O LIG 1 14.902 -3.294 -3.260 0.00 0.00 -0.275 OA ATOM 36 C LIG 1 14.087 -1.992 -1.425 0.00 0.00 +0.115 C ATOM 37 C LIG 1 12.722 -1.929 -0.773 0.00 0.00 +0.124 C ENDBRANCH 26 29 ENDBRANCH 19 23 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 6 8 BRANCH 1 38 ATOM 38 N LIG 1 -5.119 1.225 2.819 0.00 0.00 -0.298 N ATOM 39 H LIG 1 -5.751 1.196 3.615 0.00 0.00 +0.154 HD BRANCH 38 47 ATOM 40 C LIG 1 -10.012 0.380 -0.724 0.00 0.00 +0.186 A ATOM 41 C LIG 1 -9.295 -0.062 -1.976 0.00 0.00 +0.294 A ATOM 42 O LIG 1 -9.979 -0.484 -2.912 0.00 0.00 -0.264 OA ATOM 43 N LIG 1 -7.897 0.031 -2.019 0.00 0.00 -0.303 N ATOM 44 C LIG 1 -7.146 0.335 -0.832 0.00 0.00 +0.053 A ATOM 45 C LIG 1 -7.837 0.638 0.349 0.00 0.00 +0.004 A ATOM 46 C LIG 1 -7.141 0.915 1.542 0.00 0.00 +0.033 A ATOM 47 C LIG 1 -5.742 0.891 1.605 0.00 0.00 +0.033 A ATOM 48 C LIG 1 -5.062 0.633 0.419 0.00 0.00 +0.025 A ATOM 49 C LIG 1 -5.747 0.341 -0.773 0.00 0.00 +0.028 A ATOM 50 C LIG 1 -9.294 0.693 0.363 0.00 0.00 +0.061 A BRANCH 43 51 ATOM 51 C LIG 1 -7.213 -0.329 -3.282 0.00 0.00 +0.085 C ATOM 52 C LIG 1 -7.720 0.465 -4.496 0.00 0.00 +0.030 C ATOM 53 C LIG 1 -7.257 -1.837 -3.542 0.00 0.00 +0.030 C ENDBRANCH 43 51 BRANCH 40 54 ATOM 54 O LIG 1 -11.394 0.406 -0.816 0.00 0.00 -0.477 OA BRANCH 54 55 ATOM 55 C LIG 1 -12.164 0.798 0.311 0.00 0.00 +0.324 C BRANCH 55 59 ATOM 56 C LIG 1 -12.473 -2.712 1.726 0.00 0.00 +0.128 C ATOM 57 N LIG 1 -12.443 -1.557 0.869 0.00 0.00 -0.316 N ATOM 58 H LIG 1 -12.227 -1.684 -0.115 0.00 0.00 +0.148 HD ATOM 59 C LIG 1 -12.270 -0.287 1.381 0.00 0.00 +0.250 C ATOM 60 O LIG 1 -12.231 -0.031 2.581 0.00 0.00 -0.272 OA ENDBRANCH 55 59 ENDBRANCH 54 55 ENDBRANCH 40 54 ENDBRANCH 38 47 ENDBRANCH 1 38 TORSDOF 11