REMARK Name = BDB003308 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.616 -0.408 2.344 0.00 0.00 +0.128 A ATOM 2 N LIG 1 -0.549 -0.039 1.593 0.00 0.00 -0.226 NA ATOM 3 C LIG 1 -0.774 0.774 0.535 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -2.080 1.212 0.177 0.00 0.00 +0.022 A ATOM 5 C LIG 1 -3.161 0.811 0.990 0.00 0.00 -0.012 A ATOM 6 C LIG 1 -4.473 1.228 0.682 0.00 0.00 +0.017 A ATOM 7 C LIG 1 -4.756 2.034 -0.431 0.00 0.00 -0.019 A ATOM 8 C LIG 1 -3.684 2.407 -1.248 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -2.375 2.005 -0.954 0.00 0.00 +0.012 A ATOM 10 C LIG 1 -2.917 -0.008 2.094 0.00 0.00 +0.041 A ENDROOT BRANCH 3 11 ATOM 11 N LIG 1 0.357 1.195 -0.218 0.00 0.00 -0.284 N ATOM 12 C LIG 1 1.441 0.327 -0.508 0.00 0.00 +0.039 A ATOM 13 C LIG 1 2.781 0.700 -0.316 0.00 0.00 -0.025 A ATOM 14 C LIG 1 3.814 -0.190 -0.653 0.00 0.00 +0.014 A ATOM 15 C LIG 1 3.540 -1.469 -1.163 0.00 0.00 -0.006 A ATOM 16 C LIG 1 2.207 -1.861 -1.358 0.00 0.00 +0.027 A ATOM 17 C LIG 1 3.137 2.045 0.255 0.00 0.00 +0.038 C ATOM 18 C LIG 1 1.956 2.654 0.993 0.00 0.00 +0.024 C ATOM 19 C LIG 1 1.179 -0.958 -1.019 0.00 0.00 +0.033 A ATOM 20 C LIG 1 0.726 2.588 0.099 0.00 0.00 +0.113 C BRANCH 15 21 ATOM 21 C LIG 1 4.655 -2.344 -1.471 0.00 0.00 +0.020 A ATOM 22 C LIG 1 5.668 -2.030 -2.353 0.00 0.00 +0.116 A ATOM 23 N LIG 1 6.512 -3.103 -2.356 0.00 0.00 -0.274 N ATOM 24 C LIG 1 7.724 -3.255 -3.123 0.00 0.00 +0.172 C ATOM 25 N LIG 1 6.119 -4.095 -1.538 0.00 0.00 -0.179 NA ATOM 26 C LIG 1 4.993 -3.628 -0.990 0.00 0.00 +0.142 A ENDBRANCH 15 21 BRANCH 16 27 ATOM 27 C LIG 1 1.837 -3.213 -1.912 0.00 0.00 +0.372 C ATOM 28 F LIG 1 1.985 -4.208 -0.994 0.00 0.00 -0.204 F ATOM 29 F LIG 1 0.536 -3.291 -2.322 0.00 0.00 -0.204 F ENDBRANCH 16 27 ENDBRANCH 3 11 BRANCH 1 33 ATOM 30 C LIG 1 0.514 -2.566 4.607 0.00 0.00 +0.128 C ATOM 31 N LIG 1 0.012 -1.660 3.611 0.00 0.00 -0.313 N ATOM 32 H LIG 1 0.620 -1.335 2.860 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -1.315 -1.300 3.510 0.00 0.00 +0.262 C ATOM 34 O LIG 1 -2.193 -1.657 4.287 0.00 0.00 -0.269 OA ENDBRANCH 1 33 BRANCH 7 35 ATOM 35 C LIG 1 -6.135 2.449 -0.737 0.00 0.00 -0.017 C ATOM 36 C LIG 1 -7.331 1.913 -0.025 0.00 0.00 +0.195 C ATOM 37 O LIG 1 -8.479 2.522 -0.644 0.00 0.00 -0.371 OA ATOM 38 C LIG 1 -8.018 3.468 -1.619 0.00 0.00 +0.188 C ATOM 39 C LIG 1 -6.543 3.342 -1.644 0.00 0.00 +0.007 C ENDBRANCH 7 35 TORSDOF 5