REMARK Name = BDB010524 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.302 -0.337 0.133 0.00 0.00 +0.199 A ATOM 2 N LIG 1 -0.007 -0.031 0.470 0.00 0.00 -0.309 N ATOM 3 C LIG 1 -0.119 1.343 0.507 0.00 0.00 +0.115 A ATOM 4 C LIG 1 1.130 1.788 0.099 0.00 0.00 +0.184 A ATOM 5 N LIG 1 1.465 3.079 -0.052 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 0.465 3.910 0.241 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -0.782 3.592 0.660 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -1.095 2.284 0.811 0.00 0.00 +0.101 A ATOM 9 N LIG 1 1.979 0.752 -0.127 0.00 0.00 -0.195 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 0.727 5.361 0.106 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -0.253 6.231 0.404 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -1.182 6.014 0.723 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 0.240 7.459 0.201 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -0.360 8.508 0.370 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 1.538 7.340 -0.229 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 1.821 5.936 -0.278 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.433 2.000 1.302 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -3.537 2.057 0.438 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -4.819 1.780 0.914 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 -6.155 1.825 -0.168 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -5.024 1.462 2.254 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.939 1.425 3.129 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -2.653 1.696 2.656 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 N LIG 1 1.748 -1.614 0.075 0.00 0.00 -0.305 N ATOM 25 H LIG 1 1.245 -2.348 0.559 0.00 0.00 +0.150 HD BRANCH 24 26 ATOM 26 C LIG 1 3.196 -1.917 -0.011 0.00 0.00 +0.131 C BRANCH 26 27 ATOM 27 C LIG 1 4.015 -1.276 1.103 0.00 0.00 -0.025 A ATOM 28 C LIG 1 3.639 -1.496 2.444 0.00 0.00 +0.005 A ATOM 29 C LIG 1 4.370 -0.952 3.502 0.00 0.00 +0.000 A ATOM 30 C LIG 1 5.497 -0.181 3.242 0.00 0.00 +0.000 A ATOM 31 C LIG 1 5.894 0.041 1.926 0.00 0.00 +0.000 A ATOM 32 C LIG 1 5.163 -0.507 0.867 0.00 0.00 +0.005 A ENDBRANCH 26 27 BRANCH 26 34 ATOM 33 C LIG 1 3.598 -0.578 -2.257 0.00 0.00 +0.040 C ATOM 34 C LIG 1 3.708 -1.888 -1.486 0.00 0.00 +0.136 C BRANCH 34 35 ATOM 35 O LIG 1 2.971 -2.876 -2.240 0.00 0.00 -0.390 OA ATOM 36 H LIG 1 2.038 -2.603 -2.161 0.00 0.00 +0.210 HD ENDBRANCH 34 35 ENDBRANCH 26 34 ENDBRANCH 24 26 ENDBRANCH 1 24 BRANCH 2 37 ATOM 37 C LIG 1 -1.052 -1.012 0.708 0.00 0.00 +0.128 C BRANCH 37 38 ATOM 38 C LIG 1 -1.533 -1.747 -0.559 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -2.247 -0.822 -1.550 0.00 0.00 +0.005 C ATOM 40 C LIG 1 -2.602 -1.554 -2.848 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -3.092 -3.000 -2.645 0.00 0.00 -0.014 C ATOM 42 C LIG 1 -2.042 -4.018 -3.100 0.00 0.00 +0.007 C ATOM 43 C LIG 1 -3.526 -3.250 -1.198 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -2.440 -2.930 -0.167 0.00 0.00 +0.005 C ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 9