REMARK Name = BDB025890 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.187 -1.003 0.178 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.803 0.350 0.037 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.553 0.694 -0.041 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.562 -0.286 0.015 0.00 0.00 +0.022 A ATOM 5 C LIG 1 1.152 -1.621 0.148 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.064 -2.604 0.219 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.192 -1.982 0.229 0.00 0.00 +0.064 A ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 2.984 0.082 -0.064 0.00 0.00 +0.021 A ATOM 9 C LIG 1 3.922 -0.623 -0.790 0.00 0.00 +0.124 A ATOM 10 N LIG 1 5.233 -0.301 -0.879 0.00 0.00 -0.222 NA ATOM 11 C LIG 1 5.661 0.781 -0.211 0.00 0.00 +0.218 A ATOM 12 N LIG 1 4.831 1.535 0.525 0.00 0.00 -0.222 NA ATOM 13 C LIG 1 3.529 1.174 0.581 0.00 0.00 +0.124 A BRANCH 11 14 ATOM 14 N LIG 1 6.989 1.142 -0.310 0.00 0.00 -0.295 N ATOM 15 C LIG 1 7.558 2.042 0.697 0.00 0.00 +0.136 C ATOM 16 C LIG 1 8.783 1.385 1.356 0.00 0.00 +0.179 C ATOM 17 O LIG 1 9.822 1.028 0.431 0.00 0.00 -0.377 OA ATOM 18 C LIG 1 9.334 0.716 -0.884 0.00 0.00 +0.179 C ATOM 19 C LIG 1 7.903 0.158 -0.894 0.00 0.00 +0.136 C ENDBRANCH 11 14 ENDBRANCH 4 8 BRANCH 1 22 ATOM 20 C LIG 1 -3.664 -3.455 0.115 0.00 0.00 +0.075 C ATOM 21 C LIG 1 -3.075 -2.282 -0.713 0.00 0.00 +0.124 C ATOM 22 N LIG 1 -2.562 -1.303 0.275 0.00 0.00 -0.327 N ATOM 23 C LIG 1 -2.967 -1.751 1.623 0.00 0.00 +0.107 C ATOM 24 C LIG 1 -4.125 -2.709 1.371 0.00 0.00 +0.039 C BRANCH 20 26 ATOM 25 C LIG 1 -4.245 -4.850 -1.790 0.00 0.00 +0.104 C ATOM 26 N LIG 1 -4.730 -4.226 -0.555 0.00 0.00 -0.304 NA ATOM 27 C LIG 1 -5.291 -5.258 0.322 0.00 0.00 +0.104 C ENDBRANCH 20 26 ENDBRANCH 1 22 BRANCH 2 28 ATOM 28 N LIG 1 -1.869 1.280 -0.025 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -2.772 0.808 0.008 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.797 2.639 -0.237 0.00 0.00 +0.252 C ATOM 31 O LIG 1 -0.765 3.266 -0.447 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -3.081 3.332 -0.252 0.00 0.00 +0.086 A ATOM 33 C LIG 1 -4.295 3.108 0.469 0.00 0.00 +0.177 A ATOM 34 N LIG 1 -5.237 4.016 0.131 0.00 0.00 -0.167 NA ATOM 35 N LIG 1 -4.622 4.827 -0.743 0.00 0.00 -0.273 N ATOM 36 C LIG 1 -5.339 5.950 -1.299 0.00 0.00 +0.172 C ATOM 37 C LIG 1 -3.337 4.470 -0.997 0.00 0.00 +0.121 A BRANCH 33 38 ATOM 38 C LIG 1 -4.552 2.039 1.492 0.00 0.00 +0.437 C ATOM 39 F LIG 1 -5.686 2.225 2.217 0.00 0.00 -0.164 F ATOM 40 F LIG 1 -3.534 1.939 2.389 0.00 0.00 -0.164 F ATOM 41 F LIG 1 -4.661 0.819 0.902 0.00 0.00 -0.164 F ENDBRANCH 33 38 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 7