REMARK Name = BDB025644 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.341 0.066 0.062 0.00 0.00 +0.056 A ATOM 2 C LIG 1 -0.789 1.329 0.530 0.00 0.00 +0.054 A ATOM 3 C LIG 1 0.152 2.356 0.627 0.00 0.00 +0.064 A ATOM 4 C LIG 1 1.480 2.146 0.250 0.00 0.00 +0.133 A ATOM 5 F LIG 1 2.317 3.193 0.338 0.00 0.00 -0.205 F ATOM 6 C LIG 1 1.941 0.910 -0.227 0.00 0.00 +0.022 A ATOM 7 C LIG 1 0.998 -0.131 -0.305 0.00 0.00 +0.036 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -2.152 1.508 0.831 0.00 0.00 -0.325 N ATOM 9 C LIG 1 -3.014 1.743 -0.356 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -3.542 3.209 -0.465 0.00 0.00 +0.071 C ATOM 11 C LIG 1 -2.487 4.081 -1.172 0.00 0.00 +0.026 C ATOM 12 N LIG 1 -4.138 3.761 0.792 0.00 0.00 -0.297 NA ATOM 13 C LIG 1 -3.790 5.151 1.075 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -3.958 2.833 1.939 0.00 0.00 +0.071 C ATOM 15 C LIG 1 -4.401 3.395 3.294 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -2.507 2.286 2.034 0.00 0.00 +0.123 C ENDBRANCH 2 8 BRANCH 6 17 ATOM 17 C LIG 1 3.343 0.703 -0.623 0.00 0.00 +0.021 A ATOM 18 C LIG 1 4.422 1.264 0.033 0.00 0.00 +0.124 A ATOM 19 N LIG 1 5.717 1.087 -0.314 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.983 0.315 -1.380 0.00 0.00 +0.218 A ATOM 21 N LIG 1 5.009 -0.283 -2.084 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 3.729 -0.078 -1.697 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 7.309 0.139 -1.773 0.00 0.00 -0.295 N ATOM 24 C LIG 1 8.302 0.307 -0.698 0.00 0.00 +0.136 C ATOM 25 C LIG 1 8.374 -0.965 0.164 0.00 0.00 +0.179 C ATOM 26 O LIG 1 8.656 -2.129 -0.638 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 7.653 -2.304 -1.657 0.00 0.00 +0.179 C ATOM 28 C LIG 1 7.565 -1.071 -2.573 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 6 17 BRANCH 1 30 ATOM 29 C LIG 1 -1.198 -2.221 -0.504 0.00 0.00 +0.248 C ATOM 30 N LIG 1 -1.303 -0.967 0.051 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -2.190 -0.671 0.450 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 -0.282 -2.625 -1.206 0.00 0.00 -0.270 OA BRANCH 29 40 ATOM 33 C LIG 1 -4.170 -5.931 -2.078 0.00 0.00 +0.047 C ATOM 34 C LIG 1 -3.776 -4.941 -1.026 0.00 0.00 -0.014 A ATOM 35 C LIG 1 -4.499 -4.856 0.167 0.00 0.00 +0.129 A ATOM 36 F LIG 1 -5.530 -5.691 0.366 0.00 0.00 -0.205 F ATOM 37 C LIG 1 -4.171 -3.928 1.159 0.00 0.00 -0.014 A ATOM 38 C LIG 1 -4.934 -3.896 2.446 0.00 0.00 +0.047 C ATOM 39 C LIG 1 -3.080 -3.071 0.953 0.00 0.00 +0.019 A ATOM 40 C LIG 1 -2.360 -3.121 -0.249 0.00 0.00 +0.038 A ATOM 41 C LIG 1 -2.708 -4.058 -1.231 0.00 0.00 +0.019 A ENDBRANCH 29 40 ENDBRANCH 1 30 TORSDOF 5