REMARK Name = BDB038121 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.679 -4.464 -1.541 0.00 0.00 +0.147 A ATOM 2 C LIG 1 -1.565 -5.586 -2.349 0.00 0.00 +0.099 A ATOM 3 CL LIG 1 -2.823 -6.139 -3.382 0.00 0.00 -0.078 Cl ATOM 4 C LIG 1 -0.377 -6.267 -2.270 0.00 0.00 +0.137 A ATOM 5 N LIG 1 0.641 -5.902 -1.466 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 0.470 -4.809 -0.711 0.00 0.00 +0.220 A ATOM 7 N LIG 1 -0.661 -4.082 -0.740 0.00 0.00 -0.198 NA ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 1.501 -4.389 0.104 0.00 0.00 -0.295 N ATOM 9 C LIG 1 1.198 -3.342 1.082 0.00 0.00 +0.143 C ATOM 10 C LIG 1 2.473 -3.002 1.879 0.00 0.00 +0.173 C ATOM 11 O LIG 1 2.966 -4.136 2.624 0.00 0.00 -0.370 OA ATOM 12 C LIG 1 2.702 -5.402 1.999 0.00 0.00 +0.179 C ATOM 13 C LIG 1 2.558 -5.337 0.469 0.00 0.00 +0.136 C BRANCH 10 14 ATOM 14 C LIG 1 2.195 -1.849 2.854 0.00 0.00 +0.262 C BRANCH 14 15 ATOM 15 O LIG 1 3.403 -1.335 3.427 0.00 0.00 -0.488 OA BRANCH 15 16 ATOM 16 C LIG 1 4.061 -0.333 2.780 0.00 0.00 +0.139 A ATOM 17 C LIG 1 5.107 0.259 3.482 0.00 0.00 +0.157 A ATOM 18 N LIG 1 5.881 1.265 3.011 0.00 0.00 -0.247 NA ATOM 19 C LIG 1 5.609 1.707 1.761 0.00 0.00 +0.126 A ATOM 20 C LIG 1 4.588 1.178 0.976 0.00 0.00 +0.036 A ATOM 21 C LIG 1 3.806 0.143 1.498 0.00 0.00 +0.049 A BRANCH 19 22 ATOM 22 C LIG 1 6.476 2.820 1.249 0.00 0.00 +0.263 C ATOM 23 N LIG 1 6.746 2.808 -0.111 0.00 0.00 -0.299 N ATOM 24 H LIG 1 6.626 1.932 -0.612 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 6.933 3.679 1.996 0.00 0.00 -0.269 OA BRANCH 23 26 ATOM 26 C LIG 1 7.730 3.723 -0.675 0.00 0.00 +0.160 C ATOM 27 C LIG 1 8.129 3.209 -2.063 0.00 0.00 +0.240 C ATOM 28 O LIG 1 7.890 2.062 -2.441 0.00 0.00 -0.273 OA ATOM 29 N LIG 1 8.782 4.106 -2.871 0.00 0.00 -0.255 N ATOM 30 H LIG 1 9.024 3.763 -3.792 0.00 0.00 +0.158 HD ATOM 31 C LIG 1 8.716 5.472 -2.770 0.00 0.00 +0.219 C ATOM 32 O LIG 1 9.042 6.191 -3.710 0.00 0.00 -0.275 OA ATOM 33 C LIG 1 8.254 6.029 -1.444 0.00 0.00 +0.098 C ATOM 34 C LIG 1 7.191 5.143 -0.812 0.00 0.00 +0.041 C ENDBRANCH 23 26 ENDBRANCH 19 22 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 6 8 BRANCH 1 35 ATOM 35 N LIG 1 -2.872 -3.696 -1.593 0.00 0.00 -0.298 N ATOM 36 H LIG 1 -3.677 -4.309 -1.686 0.00 0.00 +0.154 HD BRANCH 35 44 ATOM 37 C LIG 1 -6.699 0.569 0.528 0.00 0.00 +0.186 A ATOM 38 C LIG 1 -5.670 1.620 0.865 0.00 0.00 +0.294 A ATOM 39 O LIG 1 -6.073 2.739 1.192 0.00 0.00 -0.264 OA ATOM 40 N LIG 1 -4.315 1.277 0.795 0.00 0.00 -0.303 N ATOM 41 C LIG 1 -3.903 0.040 0.192 0.00 0.00 +0.053 A ATOM 42 C LIG 1 -4.878 -0.897 -0.173 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -4.516 -2.128 -0.753 0.00 0.00 +0.033 A ATOM 44 C LIG 1 -3.178 -2.466 -0.981 0.00 0.00 +0.033 A ATOM 45 C LIG 1 -2.216 -1.508 -0.666 0.00 0.00 +0.025 A ATOM 46 C LIG 1 -2.568 -0.280 -0.086 0.00 0.00 +0.028 A ATOM 47 C LIG 1 -6.293 -0.611 0.039 0.00 0.00 +0.061 A BRANCH 40 48 ATOM 48 C LIG 1 -3.313 2.270 1.244 0.00 0.00 +0.085 C ATOM 49 C LIG 1 -3.573 2.801 2.662 0.00 0.00 +0.030 C ATOM 50 C LIG 1 -3.159 3.414 0.240 0.00 0.00 +0.030 C ENDBRANCH 40 48 BRANCH 37 51 ATOM 51 O LIG 1 -8.014 0.946 0.744 0.00 0.00 -0.477 OA BRANCH 51 52 ATOM 52 C LIG 1 -9.066 0.108 0.292 0.00 0.00 +0.324 C BRANCH 52 56 ATOM 53 C LIG 1 -9.128 1.530 -3.240 0.00 0.00 +0.128 C ATOM 54 N LIG 1 -8.966 1.312 -1.827 0.00 0.00 -0.316 N ATOM 55 H LIG 1 -8.676 2.085 -1.234 0.00 0.00 +0.148 HD ATOM 56 C LIG 1 -9.251 0.106 -1.227 0.00 0.00 +0.250 C ATOM 57 O LIG 1 -9.646 -0.885 -1.836 0.00 0.00 -0.272 OA ENDBRANCH 52 56 ENDBRANCH 51 52 ENDBRANCH 37 51 ENDBRANCH 35 44 ENDBRANCH 1 35 TORSDOF 12