REMARK Name = BDB038245 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.591 -2.813 2.195 0.00 0.00 -0.299 N ATOM 2 C LIG 1 0.329 -2.734 2.940 0.00 0.00 +0.110 C ATOM 3 C LIG 1 -0.328 -1.360 2.775 0.00 0.00 +0.050 C ATOM 4 C LIG 1 -0.105 -0.826 1.359 0.00 0.00 +0.122 C ATOM 5 C LIG 1 1.399 -0.635 1.088 0.00 0.00 +0.050 C ATOM 6 C LIG 1 2.262 -1.536 1.972 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 2.824 -4.589 -0.686 0.00 0.00 +0.147 A ATOM 8 C LIG 1 1.909 -5.627 -0.797 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 1.989 -6.827 -2.027 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 0.927 -5.675 0.159 0.00 0.00 +0.137 A ATOM 11 N LIG 1 0.814 -4.775 1.153 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 1.702 -3.771 1.194 0.00 0.00 +0.220 A ATOM 13 N LIG 1 2.699 -3.667 0.295 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 3.851 -4.488 -1.667 0.00 0.00 -0.298 N ATOM 15 H LIG 1 4.040 -5.403 -2.068 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 7.324 0.466 -0.543 0.00 0.00 +0.186 A ATOM 17 C LIG 1 8.352 0.228 -1.622 0.00 0.00 +0.294 A ATOM 18 O LIG 1 9.198 1.103 -1.814 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.301 -0.971 -2.348 0.00 0.00 -0.303 N ATOM 20 C LIG 1 7.195 -1.876 -2.197 0.00 0.00 +0.053 A ATOM 21 C LIG 1 6.218 -1.597 -1.234 0.00 0.00 +0.004 A ATOM 22 C LIG 1 5.108 -2.446 -1.054 0.00 0.00 +0.033 A ATOM 23 C LIG 1 4.950 -3.617 -1.788 0.00 0.00 +0.033 A ATOM 24 C LIG 1 5.907 -3.873 -2.776 0.00 0.00 +0.025 A ATOM 25 C LIG 1 7.010 -3.024 -2.978 0.00 0.00 +0.028 A ATOM 26 C LIG 1 6.330 -0.417 -0.385 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 9.384 -1.243 -3.321 0.00 0.00 +0.085 C ATOM 28 C LIG 1 9.322 -0.302 -4.529 0.00 0.00 +0.030 C ATOM 29 C LIG 1 10.778 -1.238 -2.677 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 7.503 1.622 0.201 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 6.574 1.942 1.226 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 4.138 3.624 -1.167 0.00 0.00 +0.128 C ATOM 33 N LIG 1 5.303 3.158 -0.464 0.00 0.00 -0.316 N ATOM 34 H LIG 1 6.210 3.184 -0.926 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 5.219 2.438 0.709 0.00 0.00 +0.250 C ATOM 36 O LIG 1 4.172 2.219 1.310 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 O LIG 1 -0.741 0.445 1.199 0.00 0.00 -0.372 OA BRANCH 37 38 ATOM 38 C LIG 1 -1.933 0.426 0.394 0.00 0.00 +0.136 C ATOM 39 C LIG 1 -3.136 -0.224 1.108 0.00 0.00 +0.116 C ATOM 40 N LIG 1 -3.455 0.404 2.405 0.00 0.00 -0.299 NA ATOM 41 C LIG 1 -4.827 0.104 2.804 0.00 0.00 +0.105 C ATOM 42 C LIG 1 -3.156 1.848 2.433 0.00 0.00 +0.128 C ATOM 43 C LIG 1 -3.176 2.566 1.067 0.00 0.00 +0.190 C ATOM 44 C LIG 1 -2.260 1.881 0.036 0.00 0.00 +0.078 C BRANCH 43 45 ATOM 45 O LIG 1 -4.508 2.562 0.521 0.00 0.00 -0.487 OA BRANCH 45 46 ATOM 46 C LIG 1 -5.418 3.483 0.930 0.00 0.00 +0.134 A ATOM 47 C LIG 1 -6.748 3.225 0.637 0.00 0.00 +0.091 A ATOM 48 C LIG 1 -7.396 2.064 0.013 0.00 0.00 +0.258 C ATOM 49 N LIG 1 -8.733 2.348 -0.057 0.00 0.00 -0.222 N ATOM 50 C LIG 1 -9.023 3.548 0.529 0.00 0.00 +0.255 C ATOM 51 O LIG 1 -10.106 4.071 0.712 0.00 0.00 -0.270 OA ATOM 52 O LIG 1 -6.842 1.040 -0.338 0.00 0.00 -0.269 OA ATOM 53 C LIG 1 -7.753 4.119 0.966 0.00 0.00 +0.053 A ATOM 54 C LIG 1 -7.501 5.314 1.610 0.00 0.00 +0.014 A ATOM 55 C LIG 1 -6.172 5.594 1.923 0.00 0.00 +0.004 A ATOM 56 C LIG 1 -5.140 4.690 1.584 0.00 0.00 +0.046 A BRANCH 49 57 ATOM 57 C LIG 1 -9.759 1.437 -0.545 0.00 0.00 +0.171 C ATOM 58 C LIG 1 -9.421 0.977 -1.961 0.00 0.00 +0.240 C ATOM 59 O LIG 1 -9.226 1.762 -2.889 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 -9.289 -0.377 -2.154 0.00 0.00 -0.255 N ATOM 61 H LIG 1 -9.039 -0.656 -3.094 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 -9.043 -1.329 -1.200 0.00 0.00 +0.219 C ATOM 63 O LIG 1 -8.679 -2.458 -1.520 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 -9.188 -0.912 0.243 0.00 0.00 +0.098 C ATOM 65 C LIG 1 -10.100 0.289 0.404 0.00 0.00 +0.041 C ENDBRANCH 49 57 ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 12