REMARK Name = BDB049042 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.445 -1.992 1.303 0.00 0.00 +0.038 A ATOM 2 C LIG 1 4.035 -0.709 0.935 0.00 0.00 +0.047 A ATOM 3 C LIG 1 3.104 -0.469 -0.110 0.00 0.00 +0.044 A ATOM 4 N LIG 1 2.865 0.909 -0.304 0.00 0.00 -0.285 N ATOM 5 H LIG 1 3.054 1.490 0.506 0.00 0.00 +0.155 HD ATOM 6 C LIG 1 2.603 1.738 -1.348 0.00 0.00 +0.218 C ATOM 7 C LIG 1 2.611 1.300 -2.795 0.00 0.00 +0.100 C ATOM 8 C LIG 1 1.806 2.210 -3.737 0.00 0.00 +0.036 C ATOM 9 C LIG 1 0.509 2.747 -3.195 0.00 0.00 -0.031 C ATOM 10 C LIG 1 -0.738 2.272 -3.327 0.00 0.00 -0.029 C ATOM 11 C LIG 1 -1.208 1.048 -4.065 0.00 0.00 +0.057 C ATOM 12 C LIG 1 -1.596 -0.150 -3.163 0.00 0.00 +0.143 C ATOM 13 C LIG 1 -0.378 -0.892 -2.697 0.00 0.00 +0.129 A ATOM 14 N LIG 1 0.117 -1.964 -3.396 0.00 0.00 -0.346 N ATOM 15 H LIG 1 -0.286 -2.361 -4.235 0.00 0.00 +0.167 HD ATOM 16 C LIG 1 1.269 -2.363 -2.784 0.00 0.00 +0.112 A ATOM 17 C LIG 1 1.416 -1.527 -1.694 0.00 0.00 +0.091 A ATOM 18 N LIG 1 0.366 -0.642 -1.632 0.00 0.00 -0.231 NA ATOM 19 O LIG 1 2.522 2.941 -1.059 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 2.522 -1.578 -0.752 0.00 0.00 +0.023 A ATOM 21 C LIG 1 2.950 -2.872 -0.371 0.00 0.00 +0.014 A ATOM 22 C LIG 1 3.902 -3.078 0.630 0.00 0.00 +0.024 A ENDROOT BRANCH 1 24 ATOM 23 C LIG 1 6.040 -1.381 3.124 0.00 0.00 +0.404 C ATOM 24 N LIG 1 5.379 -2.262 2.317 0.00 0.00 -0.251 N ATOM 25 H LIG 1 5.612 -3.227 2.507 0.00 0.00 +0.158 HD ATOM 26 O LIG 1 5.960 -0.163 3.134 0.00 0.00 -0.226 OA BRANCH 23 28 ATOM 27 C LIG 1 7.601 -1.298 4.867 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.842 -2.098 3.957 0.00 0.00 -0.453 OA ENDBRANCH 23 28 ENDBRANCH 1 24 BRANCH 12 29 ATOM 29 N LIG 1 -2.349 0.221 -1.983 0.00 0.00 -0.302 N ATOM 30 H LIG 1 -1.793 0.403 -1.157 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 -3.665 0.568 -2.045 0.00 0.00 +0.237 C ATOM 32 O LIG 1 -4.326 0.557 -3.078 0.00 0.00 -0.271 OA BRANCH 31 33 ATOM 33 C LIG 1 -4.277 1.040 -0.779 0.00 0.00 +0.068 C ATOM 34 C LIG 1 -3.833 0.726 0.449 0.00 0.00 +0.015 C BRANCH 34 35 ATOM 35 C LIG 1 -4.517 1.198 1.662 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -5.208 0.372 2.582 0.00 0.00 +0.076 A ATOM 37 C LIG 1 -5.814 0.967 3.708 0.00 0.00 +0.030 A ATOM 38 C LIG 1 -5.736 2.347 3.924 0.00 0.00 +0.022 A ATOM 39 C LIG 1 -5.052 3.150 3.022 0.00 0.00 +0.042 A ATOM 40 CL LIG 1 -4.954 4.845 3.291 0.00 0.00 -0.084 Cl ATOM 41 C LIG 1 -4.446 2.586 1.904 0.00 0.00 +0.030 A BRANCH 36 42 ATOM 42 N LIG 1 -5.321 -1.041 2.414 0.00 0.00 -0.200 N ATOM 43 N LIG 1 -4.773 -1.729 1.388 0.00 0.00 -0.039 NA ATOM 44 N LIG 1 -5.082 -3.003 1.577 0.00 0.00 -0.023 NA ATOM 45 N LIG 1 -5.826 -3.163 2.711 0.00 0.00 -0.116 NA ATOM 46 C LIG 1 -5.967 -1.958 3.213 0.00 0.00 +0.250 A ENDBRANCH 36 42 ENDBRANCH 34 35 ENDBRANCH 31 33 ENDBRANCH 12 29 TORSDOF 6