REMARK Name = BDB038081 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.891 0.095 2.340 0.00 0.00 -0.299 N ATOM 2 C LIG 1 2.380 0.902 1.220 0.00 0.00 +0.110 C ATOM 3 C LIG 1 2.382 0.079 -0.070 0.00 0.00 +0.050 C ATOM 4 C LIG 1 1.010 -0.548 -0.336 0.00 0.00 +0.122 C ATOM 5 C LIG 1 0.471 -1.288 0.894 0.00 0.00 +0.050 C ATOM 6 C LIG 1 0.533 -0.416 2.151 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.002 -1.518 3.149 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.601 -2.516 4.024 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.682 -3.661 4.716 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.256 -2.575 4.291 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.349 -1.736 3.750 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.800 -0.781 2.921 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.105 -0.655 2.628 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.379 -1.404 2.805 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.758 -2.334 2.642 0.00 0.00 +0.154 HD BRANCH 14 20 ATOM 16 N LIG 1 8.921 2.423 -0.538 0.00 0.00 -0.305 N ATOM 17 C LIG 1 8.267 1.496 0.327 0.00 0.00 +0.052 A ATOM 18 C LIG 1 8.719 0.172 0.371 0.00 0.00 +0.004 A ATOM 19 C LIG 1 8.087 -0.773 1.200 0.00 0.00 +0.033 A ATOM 20 C LIG 1 6.983 -0.426 1.987 0.00 0.00 +0.033 A ATOM 21 C LIG 1 6.570 0.906 1.974 0.00 0.00 +0.025 A ATOM 22 C LIG 1 9.848 -0.244 -0.458 0.00 0.00 +0.061 A ATOM 23 C LIG 1 10.484 0.620 -1.266 0.00 0.00 +0.186 A ATOM 24 C LIG 1 7.193 1.853 1.150 0.00 0.00 +0.028 A ATOM 25 C LIG 1 10.035 2.061 -1.299 0.00 0.00 +0.294 A ATOM 26 O LIG 1 10.664 2.871 -1.985 0.00 0.00 -0.264 OA BRANCH 16 28 ATOM 27 C LIG 1 9.129 4.690 0.442 0.00 0.00 +0.027 C ATOM 28 C LIG 1 8.483 3.814 -0.623 0.00 0.00 +0.122 C ENDBRANCH 16 28 BRANCH 23 29 ATOM 29 O LIG 1 11.548 0.319 -2.095 0.00 0.00 -0.477 OA BRANCH 29 30 ATOM 30 C LIG 1 12.096 -0.987 -2.114 0.00 0.00 +0.324 C BRANCH 30 31 ATOM 31 C LIG 1 11.280 -2.076 -2.831 0.00 0.00 +0.250 C ATOM 32 N LIG 1 11.830 -3.329 -2.915 0.00 0.00 -0.316 N ATOM 33 H LIG 1 11.237 -4.006 -3.381 0.00 0.00 +0.148 HD ATOM 34 C LIG 1 13.092 -3.763 -2.369 0.00 0.00 +0.128 C ATOM 35 O LIG 1 10.163 -1.893 -3.310 0.00 0.00 -0.272 OA ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 14 20 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 36 ATOM 36 O LIG 1 0.115 0.505 -0.717 0.00 0.00 -0.371 OA BRANCH 36 37 ATOM 37 C LIG 1 -0.922 0.162 -1.667 0.00 0.00 +0.146 C ATOM 38 C LIG 1 -1.720 1.354 -2.269 0.00 0.00 +0.117 C ATOM 39 N LIG 1 -2.927 0.508 -2.175 0.00 0.00 -0.297 NA ATOM 40 C LIG 1 -2.301 -0.250 -1.079 0.00 0.00 +0.117 C BRANCH 39 41 ATOM 41 C LIG 1 -4.161 1.227 -1.844 0.00 0.00 +0.091 C BRANCH 41 42 ATOM 42 C LIG 1 -4.223 2.037 -0.546 0.00 0.00 +0.038 C ATOM 43 C LIG 1 -4.643 1.298 0.737 0.00 0.00 +0.111 C ATOM 44 N LIG 1 -5.961 1.837 0.572 0.00 0.00 -0.329 N ATOM 45 C LIG 1 -5.554 2.800 -0.403 0.00 0.00 +0.111 C BRANCH 44 46 ATOM 46 C LIG 1 -7.183 1.144 0.701 0.00 0.00 +0.030 A ATOM 47 C LIG 1 -8.313 1.507 -0.048 0.00 0.00 +0.037 A ATOM 48 C LIG 1 -9.463 0.754 0.106 0.00 0.00 +0.051 A ATOM 49 C LIG 1 -10.759 0.859 -0.561 0.00 0.00 +0.255 C ATOM 50 N LIG 1 -11.542 -0.147 -0.062 0.00 0.00 -0.222 N ATOM 51 C LIG 1 -10.867 -0.896 0.864 0.00 0.00 +0.254 C ATOM 52 O LIG 1 -11.242 -1.871 1.488 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 -11.049 1.718 -1.371 0.00 0.00 -0.270 OA ATOM 54 C LIG 1 -9.533 -0.312 0.982 0.00 0.00 +0.050 A ATOM 55 C LIG 1 -8.459 -0.684 1.762 0.00 0.00 +0.015 A ATOM 56 C LIG 1 -7.283 0.059 1.614 0.00 0.00 +0.024 A BRANCH 50 57 ATOM 57 C LIG 1 -12.847 -0.480 -0.616 0.00 0.00 +0.171 C ATOM 58 C LIG 1 -12.678 -1.660 -1.584 0.00 0.00 +0.240 C ATOM 59 O LIG 1 -11.624 -1.933 -2.157 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 -13.820 -2.380 -1.852 0.00 0.00 -0.255 N ATOM 61 H LIG 1 -13.722 -3.135 -2.518 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 -15.067 -2.223 -1.298 0.00 0.00 +0.219 C ATOM 63 O LIG 1 -16.007 -2.924 -1.661 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 -15.227 -1.107 -0.288 0.00 0.00 +0.098 C ATOM 65 C LIG 1 -13.913 -0.811 0.424 0.00 0.00 +0.041 C ENDBRANCH 50 57 ENDBRANCH 44 46 ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 13