REMARK Name = BDB037992 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.326 0.850 1.991 0.00 0.00 -0.300 N ATOM 2 C LIG 1 2.756 0.611 0.614 0.00 0.00 +0.108 C ATOM 3 C LIG 1 1.718 -0.241 -0.115 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.314 0.390 -0.062 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.052 0.631 1.413 0.00 0.00 +0.024 C ATOM 6 C LIG 1 1.006 1.458 2.146 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.581 1.699 3.289 0.00 0.00 +0.147 A ATOM 8 C LIG 1 5.266 2.456 4.407 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 6.450 3.148 5.444 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.929 2.650 4.646 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.952 2.149 3.866 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 3.316 1.421 2.798 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.608 1.190 2.503 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.945 1.428 3.000 0.00 0.00 -0.298 N ATOM 15 H LIG 1 7.512 2.248 3.194 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 11.389 -0.494 -0.744 0.00 0.00 +0.102 A ATOM 17 C LIG 1 10.671 -1.668 -1.327 0.00 0.00 +0.264 A ATOM 18 O LIG 1 11.228 -2.358 -2.185 0.00 0.00 -0.267 OA ATOM 19 N LIG 1 9.382 -1.937 -0.868 0.00 0.00 -0.311 N ATOM 20 C LIG 1 8.676 -3.085 -1.417 0.00 0.00 +0.152 C ATOM 21 C LIG 1 8.741 -1.118 0.108 0.00 0.00 +0.052 A ATOM 22 C LIG 1 9.424 -0.012 0.625 0.00 0.00 +0.001 A ATOM 23 C LIG 1 8.812 0.820 1.579 0.00 0.00 +0.033 A ATOM 24 C LIG 1 7.504 0.582 2.022 0.00 0.00 +0.033 A ATOM 25 C LIG 1 6.848 -0.547 1.528 0.00 0.00 +0.025 A ATOM 26 C LIG 1 7.450 -1.381 0.577 0.00 0.00 +0.028 A ATOM 27 C LIG 1 10.780 0.275 0.174 0.00 0.00 +0.028 A BRANCH 16 31 ATOM 28 C LIG 1 14.729 -0.639 -2.534 0.00 0.00 +0.128 C ATOM 29 N LIG 1 13.416 -0.924 -2.021 0.00 0.00 -0.314 N ATOM 30 H LIG 1 12.882 -1.691 -2.431 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 12.787 -0.102 -1.123 0.00 0.00 +0.249 C ATOM 32 O LIG 1 13.326 0.899 -0.654 0.00 0.00 -0.270 OA ENDBRANCH 16 31 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 33 ATOM 33 C LIG 1 -0.695 -0.534 -0.791 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 N LIG 1 -1.828 0.157 -1.431 0.00 0.00 -0.299 NA ATOM 35 C LIG 1 -2.734 0.818 -0.471 0.00 0.00 +0.103 C ATOM 36 C LIG 1 -4.187 1.006 -0.973 0.00 0.00 +0.120 C ATOM 37 N LIG 1 -4.798 -0.301 -1.273 0.00 0.00 -0.327 N ATOM 38 C LIG 1 -3.875 -1.361 -1.713 0.00 0.00 +0.120 C ATOM 39 C LIG 1 -2.586 -0.757 -2.320 0.00 0.00 +0.103 C BRANCH 37 40 ATOM 40 C LIG 1 -6.156 -0.523 -1.131 0.00 0.00 +0.031 A ATOM 41 C LIG 1 -7.076 0.540 -1.146 0.00 0.00 +0.037 A ATOM 42 C LIG 1 -8.422 0.267 -0.983 0.00 0.00 +0.051 A ATOM 43 C LIG 1 -9.573 1.166 -0.952 0.00 0.00 +0.255 C ATOM 44 N LIG 1 -10.682 0.383 -0.772 0.00 0.00 -0.222 N ATOM 45 C LIG 1 -10.344 -0.935 -0.641 0.00 0.00 +0.254 C ATOM 46 O LIG 1 -11.066 -1.892 -0.438 0.00 0.00 -0.270 OA ATOM 47 O LIG 1 -9.496 2.377 -1.037 0.00 0.00 -0.270 OA ATOM 48 C LIG 1 -8.894 -1.015 -0.799 0.00 0.00 +0.050 A ATOM 49 C LIG 1 -8.045 -2.097 -0.786 0.00 0.00 +0.015 A ATOM 50 C LIG 1 -6.677 -1.837 -0.959 0.00 0.00 +0.024 A BRANCH 44 51 ATOM 51 C LIG 1 -12.031 0.920 -0.669 0.00 0.00 +0.171 C ATOM 52 C LIG 1 -12.934 0.234 -1.691 0.00 0.00 +0.240 C ATOM 53 O LIG 1 -12.692 0.237 -2.897 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 -14.017 -0.451 -1.199 0.00 0.00 -0.255 N ATOM 55 H LIG 1 -14.598 -0.903 -1.893 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 -14.236 -0.860 0.092 0.00 0.00 +0.219 C ATOM 57 O LIG 1 -15.161 -1.624 0.359 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 -13.274 -0.364 1.143 0.00 0.00 +0.098 C ATOM 59 C LIG 1 -12.611 0.940 0.743 0.00 0.00 +0.041 C ENDBRANCH 44 51 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 8