REMARK Name = BDB048550 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.724 0.368 0.085 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -2.212 1.689 0.257 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -1.282 2.728 0.338 0.00 0.00 +0.025 A ATOM 4 C LIG 1 0.090 2.474 0.244 0.00 0.00 +0.010 A ATOM 5 C LIG 1 0.580 1.172 0.064 0.00 0.00 -0.016 A ATOM 6 C LIG 1 -0.350 0.123 -0.015 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -3.605 1.889 0.316 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -4.146 2.713 1.417 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -4.370 4.199 1.049 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -5.067 4.394 -0.239 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -5.175 5.815 -0.561 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.344 3.668 -1.304 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -4.226 2.160 -1.001 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 2.026 0.914 -0.033 0.00 0.00 -0.018 A ATOM 15 C LIG 1 2.651 -0.033 0.792 0.00 0.00 +0.010 A ATOM 16 C LIG 1 4.029 -0.278 0.709 0.00 0.00 +0.024 A ATOM 17 C LIG 1 4.816 0.416 -0.208 0.00 0.00 +0.033 A ATOM 18 C LIG 1 4.203 1.358 -1.041 0.00 0.00 +0.024 A ATOM 19 C LIG 1 2.827 1.605 -0.953 0.00 0.00 +0.010 A BRANCH 17 20 ATOM 20 N LIG 1 6.205 0.228 -0.361 0.00 0.00 -0.285 N ATOM 21 H LIG 1 6.648 0.784 -1.081 0.00 0.00 +0.155 HD ATOM 22 C LIG 1 7.030 -0.618 0.365 0.00 0.00 +0.217 C ATOM 23 O LIG 1 6.697 -1.332 1.302 0.00 0.00 -0.275 OA BRANCH 22 24 ATOM 24 C LIG 1 8.472 -0.536 -0.127 0.00 0.00 +0.099 C BRANCH 24 25 ATOM 25 C LIG 1 9.402 -1.588 0.498 0.00 0.00 -0.008 C ATOM 26 C LIG 1 9.122 -2.985 -0.063 0.00 0.00 +0.008 C ATOM 27 C LIG 1 10.864 -1.214 0.242 0.00 0.00 +0.008 C ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 17 20 ENDBRANCH 5 14 BRANCH 1 29 ATOM 28 C LIG 1 -2.533 -2.005 -0.071 0.00 0.00 +0.250 C ATOM 29 N LIG 1 -2.706 -0.647 0.052 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -3.643 -0.269 0.170 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 -1.476 -2.614 -0.179 0.00 0.00 -0.270 OA BRANCH 28 36 ATOM 32 C LIG 1 -7.274 -3.230 -1.489 0.00 0.00 +0.048 C ATOM 33 C LIG 1 -6.050 -3.393 -0.631 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -4.907 -2.588 -0.790 0.00 0.00 +0.059 A ATOM 35 CL LIG 1 -4.890 -1.383 -2.039 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 -3.782 -2.800 0.025 0.00 0.00 +0.057 A ATOM 37 C LIG 1 -3.784 -3.830 0.981 0.00 0.00 +0.040 A ATOM 38 C LIG 1 -4.921 -4.607 1.185 0.00 0.00 +0.061 A ATOM 39 C LIG 1 -6.025 -4.399 0.345 0.00 0.00 +0.148 A ATOM 40 F LIG 1 -7.100 -5.191 0.500 0.00 0.00 -0.203 F BRANCH 38 41 ATOM 41 N LIG 1 -4.876 -5.706 2.054 0.00 0.00 -0.356 N ATOM 42 H LIG 1 -5.797 -6.050 2.317 0.00 0.00 +0.142 HD ATOM 43 H LIG 1 -4.244 -5.608 2.843 0.00 0.00 +0.142 HD ENDBRANCH 38 41 ENDBRANCH 28 36 ENDBRANCH 1 29 TORSDOF 8