REMARK Name = BDB016616 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.628 1.115 -1.108 0.00 0.00 +0.090 A ATOM 2 C LIG 1 4.497 0.546 -1.739 0.00 0.00 +0.057 A ATOM 3 C LIG 1 3.303 0.790 -1.046 0.00 0.00 +0.098 A ATOM 4 C LIG 1 3.296 1.561 0.175 0.00 0.00 +0.063 A ATOM 5 C LIG 1 1.999 1.616 0.607 0.00 0.00 +0.221 A ATOM 6 O LIG 1 1.417 2.213 1.647 0.00 0.00 -0.474 OA ATOM 7 C LIG 1 0.141 1.667 2.001 0.00 0.00 +0.251 C ATOM 8 C LIG 1 -0.814 1.573 0.792 0.00 0.00 +0.121 C ATOM 9 N LIG 1 -2.021 0.802 1.176 0.00 0.00 -0.276 NA ATOM 10 C LIG 1 -2.152 -0.326 0.210 0.00 0.00 +0.135 C ATOM 11 C LIG 1 -2.875 -1.513 0.803 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -3.995 -1.814 0.024 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -4.845 -2.860 0.316 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -4.544 -3.625 1.443 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -3.425 -3.335 2.245 0.00 0.00 +0.020 A ATOM 16 CL LIG 1 -5.565 -4.946 1.865 0.00 0.00 -0.083 Cl ATOM 17 N LIG 1 -4.107 -0.918 -1.029 0.00 0.00 -0.283 N ATOM 18 H LIG 1 -4.842 -0.912 -1.721 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 -2.580 -2.267 1.928 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -0.697 -0.614 -0.231 0.00 0.00 +0.082 C ATOM 21 C LIG 1 -3.082 0.022 -1.010 0.00 0.00 +0.243 C ATOM 22 O LIG 1 -2.961 0.950 -1.795 0.00 0.00 -0.273 OA ATOM 23 C LIG 1 -0.144 0.813 -0.375 0.00 0.00 +0.141 C ATOM 24 N LIG 1 1.297 0.917 -0.340 0.00 0.00 -0.227 N ATOM 25 C LIG 1 4.388 2.146 0.807 0.00 0.00 +0.017 A ATOM 26 N LIG 1 2.048 0.407 -1.337 0.00 0.00 -0.168 NA ATOM 27 C LIG 1 5.580 1.889 0.100 0.00 0.00 +0.028 A ENDROOT BRANCH 20 28 ATOM 28 C LIG 1 -0.542 -1.564 -1.408 0.00 0.00 -0.003 A ATOM 29 C LIG 1 -0.329 -2.930 -1.157 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -0.250 -3.353 0.116 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -0.197 -3.851 -2.196 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 0.056 -5.521 -1.860 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.273 -3.423 -3.518 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -0.479 -2.072 -3.792 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.613 -1.151 -2.747 0.00 0.00 +0.007 A ENDBRANCH 20 28 BRANCH 1 37 ATOM 36 C LIG 1 7.726 -0.713 -1.295 0.00 0.00 +0.200 C ATOM 37 S LIG 1 7.212 0.875 -1.896 0.00 0.00 -0.006 S ATOM 38 O LIG 1 8.123 1.872 -1.367 0.00 0.00 -0.170 OA ATOM 39 O LIG 1 6.976 0.767 -3.323 0.00 0.00 -0.170 OA ENDBRANCH 1 37 BRANCH 9 40 ATOM 40 C LIG 1 -3.224 1.618 1.349 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -3.122 2.428 2.608 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -2.706 3.879 2.579 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -4.134 3.517 2.871 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 9 40 TORSDOF 4