REMARK Name = BDB028959 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.807 1.396 1.123 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.497 1.633 -0.034 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.563 0.760 -0.084 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.441 0.823 -1.235 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -5.057 1.798 -2.164 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.946 2.607 -1.968 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -5.864 1.947 -3.356 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -6.427 0.103 -1.376 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.516 -0.050 1.087 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -3.142 2.568 -0.947 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.416 0.378 1.814 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.395 -1.119 1.534 0.00 0.00 +0.020 A ATOM 13 C LIG 1 -4.896 -2.331 2.025 0.00 0.00 +0.135 A ATOM 14 F LIG 1 -3.573 -2.546 2.107 0.00 0.00 -0.205 F ATOM 15 C LIG 1 -5.748 -3.361 2.424 0.00 0.00 +0.085 A ATOM 16 C LIG 1 -7.128 -3.192 2.322 0.00 0.00 +0.132 A ATOM 17 C LIG 1 -7.651 -1.988 1.838 0.00 0.00 +0.079 A ATOM 18 C LIG 1 -6.783 -0.951 1.464 0.00 0.00 +0.028 A BRANCH 17 19 ATOM 19 C LIG 1 -9.113 -1.768 1.708 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -9.913 -2.071 2.581 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -9.521 -1.178 0.541 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -8.905 -1.082 -0.257 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -10.519 -1.126 0.385 0.00 0.00 +0.145 HD ENDBRANCH 17 19 BRANCH 16 24 ATOM 24 O LIG 1 -7.955 -4.225 2.656 0.00 0.00 -0.506 OA ATOM 25 H LIG 1 -7.456 -4.918 3.117 0.00 0.00 +0.292 HD ENDBRANCH 16 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -1.639 2.136 1.567 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 -0.233 1.830 -0.395 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -1.034 2.267 -0.857 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.356 1.597 0.966 0.00 0.00 +0.237 C ATOM 30 O LIG 1 0.481 1.051 1.682 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 3.042 0.513 -1.672 0.00 0.00 +0.123 A ATOM 32 N LIG 1 2.950 0.829 -2.982 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 1.842 1.470 -3.414 0.00 0.00 +0.134 A ATOM 34 C LIG 1 0.780 1.818 -2.599 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -0.568 2.644 -3.285 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 0.850 1.484 -1.245 0.00 0.00 +0.057 A ATOM 37 C LIG 1 1.996 0.819 -0.795 0.00 0.00 +0.068 A BRANCH 31 43 ATOM 38 C LIG 1 8.824 -2.093 0.638 0.00 0.00 +0.105 C ATOM 39 N LIG 1 8.156 -1.114 1.484 0.00 0.00 -0.300 NA ATOM 40 C LIG 1 6.697 -1.047 1.272 0.00 0.00 +0.120 C ATOM 41 C LIG 1 6.209 -0.252 0.034 0.00 0.00 +0.099 C ATOM 42 C LIG 1 4.670 -0.024 0.132 0.00 0.00 +0.142 C ATOM 43 N LIG 1 4.166 -0.161 -1.241 0.00 0.00 -0.312 N ATOM 44 C LIG 1 5.273 -0.331 -2.170 0.00 0.00 +0.109 C ATOM 45 C LIG 1 6.346 -0.988 -1.307 0.00 0.00 +0.057 C ATOM 46 O LIG 1 6.850 1.043 -0.030 0.00 0.00 -0.369 OA ATOM 47 C LIG 1 8.277 0.974 0.075 0.00 0.00 +0.176 C ATOM 48 C LIG 1 8.725 0.237 1.345 0.00 0.00 +0.112 C ENDBRANCH 31 43 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7