REMARK Name = BDB030837 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.617 -3.310 3.126 0.00 0.00 +0.152 C ATOM 2 N LIG 1 -2.356 -2.475 2.191 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -1.694 -1.889 1.080 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -2.408 -1.055 0.207 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -1.686 -0.382 -0.809 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -0.306 -0.553 -1.005 0.00 0.00 +0.033 A ATOM 7 C LIG 1 0.353 -1.456 -0.178 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -3.882 -0.876 0.378 0.00 0.00 +0.084 A ATOM 9 N LIG 1 -4.561 -0.213 -0.645 0.00 0.00 -0.337 N ATOM 10 H LIG 1 -4.072 -0.192 -1.532 0.00 0.00 +0.146 HD ATOM 11 C LIG 1 -5.442 0.930 -0.460 0.00 0.00 +0.077 C ATOM 12 C LIG 1 -6.456 0.720 0.663 0.00 0.00 +0.063 C ATOM 13 C LIG 1 -6.760 -0.753 0.881 0.00 0.00 +0.231 C ATOM 14 O LIG 1 -5.831 -1.347 1.780 0.00 0.00 -0.485 OA ATOM 15 C LIG 1 -4.482 -1.408 1.471 0.00 0.00 +0.207 A ATOM 16 C LIG 1 -0.323 -2.100 0.860 0.00 0.00 +0.028 A ATOM 17 C LIG 1 -3.685 -2.199 2.476 0.00 0.00 +0.295 A ATOM 18 O LIG 1 -4.237 -2.602 3.503 0.00 0.00 -0.264 OA ENDROOT BRANCH 11 19 ATOM 19 C LIG 1 -6.140 1.159 -1.780 0.00 0.00 +0.009 C ATOM 20 C LIG 1 -6.596 2.540 -2.183 0.00 0.00 +0.005 C ATOM 21 C LIG 1 -5.441 1.895 -2.898 0.00 0.00 +0.005 C ENDBRANCH 11 19 BRANCH 6 22 ATOM 22 N LIG 1 0.326 0.117 -2.070 0.00 0.00 -0.298 N ATOM 23 H LIG 1 -0.269 0.801 -2.525 0.00 0.00 +0.154 HD BRANCH 22 24 ATOM 24 C LIG 1 1.690 0.484 -2.230 0.00 0.00 +0.147 A ATOM 25 C LIG 1 2.111 0.981 -3.454 0.00 0.00 +0.099 A ATOM 26 CL LIG 1 1.055 1.232 -4.788 0.00 0.00 -0.078 Cl ATOM 27 C LIG 1 3.444 1.289 -3.551 0.00 0.00 +0.137 A ATOM 28 N LIG 1 4.318 1.134 -2.538 0.00 0.00 -0.221 NA ATOM 29 C LIG 1 3.854 0.651 -1.377 0.00 0.00 +0.220 A ATOM 30 N LIG 1 2.561 0.321 -1.210 0.00 0.00 -0.198 NA BRANCH 29 31 ATOM 31 N LIG 1 4.735 0.526 -0.292 0.00 0.00 -0.299 N ATOM 32 C LIG 1 6.138 0.340 -0.699 0.00 0.00 +0.119 C ATOM 33 C LIG 1 7.072 0.447 0.509 0.00 0.00 +0.101 C ATOM 34 C LIG 1 6.567 -0.471 1.605 0.00 0.00 +0.257 C ATOM 35 F LIG 1 6.709 -1.764 1.199 0.00 0.00 -0.205 F ATOM 36 F LIG 1 7.350 -0.346 2.709 0.00 0.00 -0.205 F ATOM 37 C LIG 1 5.125 -0.246 1.993 0.00 0.00 +0.095 C ATOM 38 C LIG 1 4.241 -0.360 0.763 0.00 0.00 +0.114 C BRANCH 33 39 ATOM 39 C LIG 1 7.206 1.891 0.995 0.00 0.00 +0.166 C BRANCH 39 40 ATOM 40 O LIG 1 7.917 2.653 0.023 0.00 0.00 -0.394 OA ATOM 41 H LIG 1 7.938 3.573 0.340 0.00 0.00 +0.209 HD ENDBRANCH 39 40 ENDBRANCH 33 39 ENDBRANCH 29 31 ENDBRANCH 22 24 ENDBRANCH 6 22 TORSDOF 6