REMARK Name = BDB038253 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.924 -1.411 -1.901 0.00 0.00 -0.299 N ATOM 2 C LIG 1 1.697 -0.750 -0.850 0.00 0.00 +0.110 C ATOM 3 C LIG 1 0.910 0.397 -0.218 0.00 0.00 +0.050 C ATOM 4 C LIG 1 -0.574 0.050 -0.135 0.00 0.00 +0.122 C ATOM 5 C LIG 1 -1.150 -0.171 -1.537 0.00 0.00 +0.050 C ATOM 6 C LIG 1 -0.112 -0.632 -2.562 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 3.456 -3.753 -2.895 0.00 0.00 +0.147 A ATOM 8 C LIG 1 2.959 -4.237 -4.095 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 3.738 -5.460 -5.020 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 1.774 -3.691 -4.517 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.099 -2.749 -3.830 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 1.624 -2.330 -2.669 0.00 0.00 +0.220 A ATOM 13 N LIG 1 2.790 -2.808 -2.198 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 4.695 -4.247 -2.407 0.00 0.00 -0.298 N ATOM 15 H LIG 1 4.731 -5.256 -2.512 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 7.038 -0.041 1.405 0.00 0.00 +0.186 A ATOM 17 C LIG 1 7.828 -0.988 2.276 0.00 0.00 +0.294 A ATOM 18 O LIG 1 8.368 -0.536 3.287 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 7.915 -2.336 1.895 0.00 0.00 -0.303 N ATOM 20 C LIG 1 7.113 -2.850 0.818 0.00 0.00 +0.053 A ATOM 21 C LIG 1 6.323 -1.962 0.078 0.00 0.00 +0.004 A ATOM 22 C LIG 1 5.521 -2.419 -0.984 0.00 0.00 +0.033 A ATOM 23 C LIG 1 5.463 -3.769 -1.328 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.263 -4.653 -0.603 0.00 0.00 +0.025 A ATOM 25 C LIG 1 7.062 -4.205 0.461 0.00 0.00 +0.028 A ATOM 26 C LIG 1 6.330 -0.535 0.380 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 8.780 -3.231 2.697 0.00 0.00 +0.085 C ATOM 28 C LIG 1 10.230 -2.735 2.803 0.00 0.00 +0.030 C ATOM 29 C LIG 1 8.182 -3.519 4.076 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 7.117 1.292 1.763 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 6.396 2.268 1.036 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 6.628 4.178 -2.243 0.00 0.00 +0.128 C ATOM 33 N LIG 1 6.210 3.651 -0.968 0.00 0.00 -0.316 N ATOM 34 H LIG 1 5.592 4.217 -0.400 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 6.932 2.639 -0.356 0.00 0.00 +0.250 C ATOM 36 O LIG 1 7.885 2.085 -0.896 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 -1.233 1.134 0.529 0.00 0.00 -0.372 OA BRANCH 37 38 ATOM 38 C LIG 1 -2.402 0.776 1.283 0.00 0.00 +0.136 C ATOM 39 C LIG 1 -2.506 1.716 2.507 0.00 0.00 +0.116 C ATOM 40 N LIG 1 -2.706 3.143 2.185 0.00 0.00 -0.299 NA ATOM 41 C LIG 1 -3.451 3.825 3.239 0.00 0.00 +0.105 C ATOM 42 C LIG 1 -3.289 3.356 0.854 0.00 0.00 +0.128 C ATOM 43 C LIG 1 -4.304 2.282 0.425 0.00 0.00 +0.190 C ATOM 44 C LIG 1 -3.678 0.876 0.440 0.00 0.00 +0.078 C BRANCH 43 45 ATOM 45 O LIG 1 -4.751 2.550 -0.920 0.00 0.00 -0.487 OA BRANCH 45 46 ATOM 46 C LIG 1 -5.935 3.219 -0.970 0.00 0.00 +0.134 A ATOM 47 C LIG 1 -7.163 2.622 -0.765 0.00 0.00 +0.091 A ATOM 48 C LIG 1 -7.547 1.251 -0.423 0.00 0.00 +0.258 C ATOM 49 N LIG 1 -8.912 1.227 -0.337 0.00 0.00 -0.222 N ATOM 50 C LIG 1 -9.452 2.447 -0.634 0.00 0.00 +0.255 C ATOM 51 O LIG 1 -10.620 2.784 -0.665 0.00 0.00 -0.270 OA ATOM 52 O LIG 1 -6.777 0.325 -0.259 0.00 0.00 -0.269 OA ATOM 53 C LIG 1 -8.335 3.346 -0.902 0.00 0.00 +0.053 A ATOM 54 C LIG 1 -8.347 4.684 -1.252 0.00 0.00 +0.014 A ATOM 55 C LIG 1 -7.113 5.296 -1.481 0.00 0.00 +0.004 A ATOM 56 C LIG 1 -5.917 4.565 -1.353 0.00 0.00 +0.046 A BRANCH 49 57 ATOM 57 C LIG 1 -9.721 0.037 -0.101 0.00 0.00 +0.171 C ATOM 58 C LIG 1 -9.627 -0.875 -1.327 0.00 0.00 +0.240 C ATOM 59 O LIG 1 -9.651 -0.455 -2.482 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 -9.530 -2.219 -1.079 0.00 0.00 -0.255 N ATOM 61 H LIG 1 -9.520 -2.800 -1.907 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 -8.828 -2.763 -0.038 0.00 0.00 +0.219 C ATOM 63 O LIG 1 -8.421 -3.920 -0.096 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 -8.504 -1.855 1.122 0.00 0.00 +0.098 C ATOM 65 C LIG 1 -9.456 -0.676 1.226 0.00 0.00 +0.041 C ENDBRANCH 49 57 ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 12