REMARK Name = BDB052802 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.703 1.362 0.312 0.00 0.00 +0.096 C ATOM 2 C LIG 1 1.496 2.327 0.198 0.00 0.00 +0.035 C ATOM 3 C LIG 1 1.577 3.405 1.288 0.00 0.00 +0.024 C ATOM 4 C LIG 1 2.866 4.220 1.143 0.00 0.00 +0.081 C ATOM 5 N LIG 1 4.042 3.447 0.735 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 4.173 3.548 -0.278 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 3.905 2.018 1.018 0.00 0.00 +0.094 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 0.185 1.571 0.198 0.00 0.00 -0.025 A ATOM 9 C LIG 1 -0.377 1.026 1.344 0.00 0.00 +0.116 A ATOM 10 N LIG 1 -1.516 0.296 1.366 0.00 0.00 -0.240 NA ATOM 11 C LIG 1 -2.172 0.075 0.208 0.00 0.00 +0.121 A ATOM 12 C LIG 1 -1.667 0.577 -0.989 0.00 0.00 +0.044 A ATOM 13 C LIG 1 -0.491 1.327 -0.996 0.00 0.00 +0.009 A BRANCH 11 14 ATOM 14 N LIG 1 -3.317 -0.696 0.234 0.00 0.00 -0.312 N ATOM 15 C LIG 1 -4.428 -0.433 -0.682 0.00 0.00 +0.151 C ATOM 16 C LIG 1 -5.700 -0.806 0.108 0.00 0.00 +0.192 C ATOM 17 C LIG 1 -5.167 -1.753 1.181 0.00 0.00 +0.065 C ATOM 18 C LIG 1 -3.816 -1.145 1.529 0.00 0.00 +0.110 C BRANCH 16 19 ATOM 19 O LIG 1 -6.642 -1.488 -0.729 0.00 0.00 -0.484 OA BRANCH 19 20 ATOM 20 C LIG 1 -7.894 -0.928 -0.649 0.00 0.00 +0.157 A ATOM 21 C LIG 1 -8.240 0.174 -1.441 0.00 0.00 +0.084 A ATOM 22 CL LIG 1 -7.120 0.888 -2.544 0.00 0.00 -0.080 Cl ATOM 23 C LIG 1 -9.527 0.720 -1.371 0.00 0.00 +0.027 A ATOM 24 C LIG 1 -10.489 0.166 -0.517 0.00 0.00 -0.047 A ATOM 25 C LIG 1 -11.879 0.729 -0.468 0.00 0.00 +0.044 C ATOM 26 C LIG 1 -10.155 -0.965 0.236 0.00 0.00 +0.027 A ATOM 27 C LIG 1 -8.869 -1.513 0.167 0.00 0.00 +0.084 A ATOM 28 CL LIG 1 -8.540 -2.926 1.103 0.00 0.00 -0.080 Cl ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 1 30 ATOM 29 N LIG 1 2.760 -0.363 -1.525 0.00 0.00 -0.294 N ATOM 30 C LIG 1 3.111 0.916 -1.093 0.00 0.00 +0.221 C ATOM 31 O LIG 1 3.694 1.714 -1.836 0.00 0.00 -0.275 OA BRANCH 29 32 ATOM 32 C LIG 1 3.009 -0.728 -2.905 0.00 0.00 +0.077 C ATOM 33 C LIG 1 1.940 -1.362 -3.762 0.00 0.00 +0.024 C ATOM 34 C LIG 1 2.380 0.040 -4.041 0.00 0.00 +0.024 C ENDBRANCH 29 32 BRANCH 29 35 ATOM 35 C LIG 1 2.313 -1.448 -0.634 0.00 0.00 +0.144 C BRANCH 35 38 ATOM 36 C LIG 1 5.722 -2.241 0.970 0.00 0.00 -0.045 A ATOM 37 C LIG 1 4.741 -1.803 0.067 0.00 0.00 +0.010 A ATOM 38 C LIG 1 3.366 -1.939 0.344 0.00 0.00 -0.012 A ATOM 39 C LIG 1 3.000 -2.582 1.539 0.00 0.00 +0.046 A ATOM 40 CL LIG 1 1.346 -2.855 1.961 0.00 0.00 -0.083 Cl ATOM 41 C LIG 1 3.971 -3.026 2.442 0.00 0.00 +0.020 A ATOM 42 C LIG 1 5.325 -2.848 2.163 0.00 0.00 +0.005 A BRANCH 36 43 ATOM 43 C LIG 1 7.184 -2.034 0.663 0.00 0.00 +0.063 C BRANCH 43 44 ATOM 44 C LIG 1 7.633 -0.598 0.930 0.00 0.00 +0.164 C BRANCH 44 46 ATOM 45 C LIG 1 9.508 0.826 0.854 0.00 0.00 +0.193 C ATOM 46 O LIG 1 9.032 -0.499 0.656 0.00 0.00 -0.383 OA ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 36 43 ENDBRANCH 35 38 ENDBRANCH 29 35 ENDBRANCH 1 30 TORSDOF 11