REMARK Name = BDB029210 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.250 0.527 -1.702 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.652 1.411 -0.733 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.624 0.801 0.029 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.202 1.545 1.129 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -3.622 2.810 1.294 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -2.620 3.279 0.453 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.125 3.648 2.364 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.112 1.114 1.829 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.812 -0.511 -0.482 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -2.105 2.635 -0.553 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.955 -0.647 -1.564 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.645 -1.593 0.006 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -4.463 -2.079 1.311 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -5.242 -3.138 1.810 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -6.224 -3.699 0.981 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -6.406 -3.204 -0.323 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -7.612 -3.894 -1.352 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -5.620 -2.162 -0.814 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -4.937 -3.599 3.199 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -4.004 -3.131 3.843 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -5.718 -4.578 3.735 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -6.436 -5.034 3.179 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -5.465 -4.963 4.635 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -7.008 -4.741 1.424 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -7.631 -4.963 0.701 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -1.226 0.797 -2.703 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 0.472 0.781 -0.924 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -0.276 1.200 -0.370 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 0.195 0.494 -2.249 0.00 0.00 +0.237 C ATOM 30 O LIG 1 1.016 0.073 -3.069 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 3.984 -0.121 -0.006 0.00 0.00 +0.124 A ATOM 32 N LIG 1 3.976 0.114 1.328 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 2.830 0.567 1.889 0.00 0.00 +0.134 A ATOM 34 C LIG 1 1.671 0.813 1.175 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 0.266 1.376 2.010 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 1.671 0.556 -0.203 0.00 0.00 +0.057 A ATOM 37 C LIG 1 2.845 0.075 -0.787 0.00 0.00 +0.068 A BRANCH 31 42 ATOM 38 C LIG 1 7.199 2.992 -1.286 0.00 0.00 +0.105 C ATOM 39 N LIG 1 7.109 1.537 -1.317 0.00 0.00 -0.302 NA ATOM 40 C LIG 1 6.974 0.959 0.040 0.00 0.00 +0.106 C ATOM 41 C LIG 1 6.502 -0.514 -0.039 0.00 0.00 +0.091 C ATOM 42 N LIG 1 5.163 -0.617 -0.584 0.00 0.00 -0.306 N ATOM 43 C LIG 1 5.694 -0.424 -1.918 0.00 0.00 +0.091 C ATOM 44 C LIG 1 6.902 -1.238 -1.363 0.00 0.00 +0.047 C ATOM 45 C LIG 1 6.012 1.067 -2.191 0.00 0.00 +0.106 C ENDBRANCH 31 42 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7