REMARK Name = BDB038057 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.171 -1.489 -2.517 0.00 0.00 -0.300 N ATOM 2 C LIG 1 0.735 -1.718 -2.366 0.00 0.00 +0.108 C ATOM 3 C LIG 1 0.087 -0.534 -1.650 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.704 -0.282 -0.256 0.00 0.00 +0.006 C ATOM 5 C LIG 1 2.091 -0.946 -0.121 0.00 0.00 +0.024 C ATOM 6 C LIG 1 2.883 -0.834 -1.421 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.456 -0.547 -5.126 0.00 0.00 +0.147 A ATOM 8 C LIG 1 3.699 -0.767 -6.269 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 4.286 -0.473 -7.859 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 2.433 -1.258 -6.073 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.912 -1.507 -4.857 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.677 -1.250 -3.786 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.935 -0.781 -3.902 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.758 -0.001 -5.266 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.087 -0.081 -6.224 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 8.658 0.119 0.175 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.925 0.777 -0.317 0.00 0.00 +0.293 A ATOM 18 O LIG 1 10.828 1.004 0.492 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 10.014 1.096 -1.670 0.00 0.00 -0.308 N ATOM 20 C LIG 1 11.229 1.739 -2.146 0.00 0.00 +0.152 C ATOM 21 C LIG 1 8.954 0.819 -2.582 0.00 0.00 +0.052 A ATOM 22 C LIG 1 7.786 0.215 -2.108 0.00 0.00 +0.004 A ATOM 23 C LIG 1 6.723 -0.069 -2.984 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.801 0.215 -4.348 0.00 0.00 +0.033 A ATOM 25 C LIG 1 7.969 0.839 -4.807 0.00 0.00 +0.025 A ATOM 26 C LIG 1 9.033 1.132 -3.943 0.00 0.00 +0.028 A ATOM 27 C LIG 1 7.664 -0.130 -0.693 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 8.639 -0.175 1.525 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 7.508 -0.849 2.062 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 9.328 -1.054 5.400 0.00 0.00 +0.128 C ATOM 31 N LIG 1 8.987 -0.948 4.007 0.00 0.00 -0.316 N ATOM 32 H LIG 1 9.638 -0.494 3.368 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 7.693 -1.102 3.558 0.00 0.00 +0.250 C ATOM 34 O LIG 1 6.759 -1.445 4.279 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 -0.205 -0.751 0.903 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 -1.562 -0.179 0.921 0.00 0.00 -0.302 NA ATOM 37 C LIG 1 -2.406 -0.825 1.938 0.00 0.00 +0.086 C ATOM 38 C LIG 1 -3.004 0.123 2.977 0.00 0.00 +0.040 C ATOM 39 C LIG 1 -3.683 1.349 2.351 0.00 0.00 +0.091 C ATOM 40 C LIG 1 -3.018 1.795 1.043 0.00 0.00 +0.040 C ATOM 41 C LIG 1 -1.584 1.285 0.952 0.00 0.00 +0.086 C BRANCH 39 42 ATOM 42 N LIG 1 -5.127 1.186 2.208 0.00 0.00 -0.327 N ATOM 43 C LIG 1 -6.104 1.917 2.851 0.00 0.00 +0.070 A ATOM 44 C LIG 1 -7.304 1.365 2.397 0.00 0.00 +0.101 A ATOM 45 C LIG 1 -8.529 1.889 2.861 0.00 0.00 +0.064 A ATOM 46 C LIG 1 -8.498 2.964 3.768 0.00 0.00 +0.015 A ATOM 47 C LIG 1 -7.286 3.498 4.207 0.00 0.00 +0.003 A ATOM 48 N LIG 1 -7.058 0.334 1.510 0.00 0.00 -0.235 NA ATOM 49 C LIG 1 -6.064 2.984 3.760 0.00 0.00 +0.028 A ATOM 50 C LIG 1 -5.752 0.268 1.407 0.00 0.00 +0.200 A BRANCH 45 51 ATOM 51 C LIG 1 -9.837 1.344 2.416 0.00 0.00 +0.247 C ATOM 52 N LIG 1 -9.802 0.233 1.603 0.00 0.00 -0.300 N ATOM 53 H LIG 1 -8.885 -0.013 1.224 0.00 0.00 +0.150 HD ATOM 54 O LIG 1 -10.884 1.870 2.783 0.00 0.00 -0.270 OA BRANCH 52 55 ATOM 55 C LIG 1 -10.979 -0.231 0.892 0.00 0.00 +0.160 C ATOM 56 C LIG 1 -10.936 0.227 -0.575 0.00 0.00 +0.240 C ATOM 57 O LIG 1 -10.236 1.145 -0.998 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 -11.766 -0.458 -1.433 0.00 0.00 -0.255 N ATOM 59 H LIG 1 -11.721 -0.161 -2.398 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 -12.302 -1.704 -1.230 0.00 0.00 +0.219 C ATOM 61 O LIG 1 -12.780 -2.347 -2.160 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 -12.299 -2.218 0.190 0.00 0.00 +0.098 C ATOM 63 C LIG 1 -11.062 -1.752 0.941 0.00 0.00 +0.041 C ENDBRANCH 52 55 ENDBRANCH 45 51 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 11