REMARK Name = BDB022322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.081 -0.960 -0.255 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -1.243 -0.820 0.186 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -1.986 0.367 -0.005 0.00 0.00 +0.021 A ATOM 4 C LIG 1 -3.389 0.479 0.478 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -3.989 1.669 0.339 0.00 0.00 +0.093 A ATOM 6 C LIG 1 -3.356 2.845 -0.294 0.00 0.00 +0.253 A ATOM 7 N LIG 1 -2.075 2.683 -0.793 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -1.441 3.821 -1.439 0.00 0.00 +0.152 C ATOM 9 O LIG 1 -4.002 3.890 -0.358 0.00 0.00 -0.268 OA ATOM 10 C LIG 1 -1.368 1.454 -0.649 0.00 0.00 +0.054 A ATOM 11 C LIG 1 -0.058 1.304 -1.128 0.00 0.00 +0.028 A ATOM 12 C LIG 1 0.646 0.109 -0.946 0.00 0.00 +0.025 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 0.739 -2.192 -0.068 0.00 0.00 -0.298 N ATOM 14 H LIG 1 0.230 -2.820 0.547 0.00 0.00 +0.154 HD BRANCH 13 17 ATOM 15 C LIG 1 4.345 -1.755 0.040 0.00 0.00 +0.220 A ATOM 16 N LIG 1 3.031 -1.472 0.001 0.00 0.00 -0.198 NA ATOM 17 C LIG 1 2.129 -2.478 -0.002 0.00 0.00 +0.147 A ATOM 18 C LIG 1 2.541 -3.802 0.026 0.00 0.00 +0.099 A ATOM 19 CL LIG 1 1.453 -5.133 0.038 0.00 0.00 -0.078 Cl ATOM 20 C LIG 1 3.897 -4.011 0.057 0.00 0.00 +0.137 A ATOM 21 N LIG 1 4.805 -3.015 0.064 0.00 0.00 -0.221 NA BRANCH 15 28 ATOM 22 C LIG 1 8.887 -0.114 -0.943 0.00 0.00 +0.039 C ATOM 23 C LIG 1 7.554 0.149 -0.255 0.00 0.00 +0.133 C ATOM 24 O LIG 1 7.014 1.366 -0.804 0.00 0.00 -0.371 OA ATOM 25 C LIG 1 5.775 1.700 -0.150 0.00 0.00 +0.133 C ATOM 26 C LIG 1 5.291 3.022 -0.730 0.00 0.00 +0.039 C ATOM 27 C LIG 1 4.724 0.589 -0.355 0.00 0.00 +0.139 C ATOM 28 N LIG 1 5.261 -0.704 0.096 0.00 0.00 -0.295 N ATOM 29 C LIG 1 6.582 -1.033 -0.462 0.00 0.00 +0.139 C ENDBRANCH 15 28 ENDBRANCH 13 17 ENDBRANCH 1 13 BRANCH 4 30 ATOM 30 N LIG 1 -3.965 -0.681 1.007 0.00 0.00 -0.331 N ATOM 31 H LIG 1 -3.889 -1.414 0.296 0.00 0.00 +0.147 HD BRANCH 30 32 ATOM 32 C LIG 1 -5.290 -0.829 1.670 0.00 0.00 +0.086 C ATOM 33 C LIG 1 -5.344 0.041 2.940 0.00 0.00 +0.039 C ATOM 34 C LIG 1 -5.396 -2.303 2.123 0.00 0.00 +0.039 C BRANCH 32 35 ATOM 35 C LIG 1 -6.452 -0.571 0.693 0.00 0.00 +0.151 A ATOM 36 N LIG 1 -7.483 0.205 1.093 0.00 0.00 -0.238 NA ATOM 37 C LIG 1 -8.462 0.422 0.196 0.00 0.00 +0.114 A ATOM 38 C LIG 1 -8.463 -0.108 -1.071 0.00 0.00 +0.039 A ATOM 39 C LIG 1 -7.383 -0.896 -1.384 0.00 0.00 +0.114 A ATOM 40 N LIG 1 -6.375 -1.150 -0.530 0.00 0.00 -0.238 NA ENDBRANCH 32 35 ENDBRANCH 30 32 ENDBRANCH 4 30 TORSDOF 6