REMARK Name = BDB041120 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.078 -0.749 -0.960 0.00 0.00 -0.322 N ATOM 2 H LIG 1 0.342 -1.646 -0.726 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.456 -0.887 -1.136 0.00 0.00 +0.166 A ATOM 4 C LIG 1 -2.055 -2.108 -1.417 0.00 0.00 +0.192 A ATOM 5 C LIG 1 -3.420 -2.211 -1.605 0.00 0.00 +0.115 A ATOM 6 C LIG 1 -3.683 -3.574 -1.867 0.00 0.00 +0.069 A ATOM 7 C LIG 1 -2.464 -4.215 -1.819 0.00 0.00 +0.198 A ATOM 8 N LIG 1 -4.255 -1.154 -1.531 0.00 0.00 -0.224 NA ATOM 9 C LIG 1 -3.623 0.004 -1.247 0.00 0.00 +0.163 A ATOM 10 O LIG 1 -1.464 -3.332 -1.543 0.00 0.00 -0.458 OA ATOM 11 N LIG 1 -2.290 0.179 -1.061 0.00 0.00 -0.209 NA BRANCH 9 12 ATOM 12 C LIG 1 -4.453 1.221 -1.182 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -5.610 1.347 -0.368 0.00 0.00 -0.034 A ATOM 14 C LIG 1 -6.364 2.539 -0.436 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -5.976 3.601 -1.252 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -4.827 3.497 -2.022 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -4.078 2.321 -1.986 0.00 0.00 +0.012 A BRANCH 13 18 ATOM 18 C LIG 1 -6.062 0.237 0.580 0.00 0.00 +0.014 C ATOM 19 C LIG 1 -7.299 -0.478 0.030 0.00 0.00 +0.012 C ATOM 20 C LIG 1 -6.321 0.744 2.005 0.00 0.00 +0.012 C ENDBRANCH 13 18 ENDBRANCH 9 12 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 0.304 0.314 -0.045 0.00 0.00 +0.142 C BRANCH 21 23 ATOM 22 C LIG 1 2.464 -0.422 1.095 0.00 0.00 +0.125 A ATOM 23 C LIG 1 1.812 0.320 0.095 0.00 0.00 +0.011 A ATOM 24 C LIG 1 2.577 1.065 -0.818 0.00 0.00 +0.009 A ATOM 25 C LIG 1 3.969 1.084 -0.734 0.00 0.00 +0.012 A ATOM 26 C LIG 1 4.625 0.338 0.250 0.00 0.00 +0.021 A ATOM 27 C LIG 1 3.862 -0.399 1.169 0.00 0.00 +0.057 A BRANCH 26 28 ATOM 28 C LIG 1 6.085 0.327 0.366 0.00 0.00 +0.141 A ATOM 29 N LIG 1 6.977 0.091 -0.659 0.00 0.00 -0.333 N ATOM 30 C LIG 1 6.663 -0.260 -2.025 0.00 0.00 +0.150 C ATOM 31 C LIG 1 8.245 0.172 -0.152 0.00 0.00 +0.119 A ATOM 32 C LIG 1 8.098 0.420 1.200 0.00 0.00 +0.162 A ATOM 33 N LIG 1 6.745 0.492 1.499 0.00 0.00 -0.224 NA BRANCH 32 34 ATOM 34 C LIG 1 9.162 0.590 2.245 0.00 0.00 +0.436 C ATOM 35 F LIG 1 9.241 1.870 2.696 0.00 0.00 -0.164 F ATOM 36 F LIG 1 10.398 0.276 1.763 0.00 0.00 -0.164 F ATOM 37 F LIG 1 8.961 -0.204 3.329 0.00 0.00 -0.164 F ENDBRANCH 32 34 ENDBRANCH 26 28 BRANCH 22 39 ATOM 38 C LIG 1 2.269 -1.786 3.043 0.00 0.00 +0.277 C ATOM 39 O LIG 1 1.654 -1.143 1.933 0.00 0.00 -0.495 OA ENDBRANCH 22 39 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 8