REMARK Name = BDB027300 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.357 0.042 -1.120 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -0.387 -1.007 -0.563 0.00 0.00 +0.053 A ATOM 3 C LIG 1 0.342 -2.004 0.091 0.00 0.00 +0.134 A ATOM 4 N LIG 1 1.686 -2.011 0.260 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 2.387 -0.970 -0.245 0.00 0.00 +0.071 A ATOM 6 C LIG 1 1.754 0.055 -0.947 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 3.845 -1.005 -0.011 0.00 0.00 +0.003 A ATOM 8 C LIG 1 4.525 -2.231 0.082 0.00 0.00 +0.052 A ATOM 9 C LIG 1 5.903 -2.283 0.302 0.00 0.00 +0.166 A ATOM 10 F LIG 1 6.473 -3.492 0.394 0.00 0.00 -0.202 F ATOM 11 C LIG 1 6.654 -1.117 0.439 0.00 0.00 +0.162 A ATOM 12 C LIG 1 5.991 0.109 0.366 0.00 0.00 +0.049 A ATOM 13 C LIG 1 4.608 0.165 0.144 0.00 0.00 +0.014 A BRANCH 11 14 ATOM 14 O LIG 1 7.998 -1.020 0.660 0.00 0.00 -0.431 OA BRANCH 14 15 ATOM 15 C LIG 1 8.755 -2.216 0.575 0.00 0.00 +0.541 C ATOM 16 F LIG 1 8.722 -2.673 -0.701 0.00 0.00 -0.166 F ATOM 17 F LIG 1 10.049 -1.882 0.826 0.00 0.00 -0.166 F ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 5 7 BRANCH 2 18 ATOM 18 N LIG 1 -1.788 -1.036 -0.713 0.00 0.00 -0.327 N ATOM 19 C LIG 1 -2.522 -1.117 0.581 0.00 0.00 +0.129 C ATOM 20 C LIG 1 -4.040 -1.520 0.406 0.00 0.00 +0.064 C ATOM 21 C LIG 1 -4.501 -1.111 -1.011 0.00 0.00 +0.028 C ATOM 22 C LIG 1 -3.643 -1.724 -2.130 0.00 0.00 +0.021 C ATOM 23 C LIG 1 -2.212 -2.041 -1.697 0.00 0.00 +0.105 C BRANCH 20 24 ATOM 24 N LIG 1 -4.158 -3.002 0.494 0.00 0.00 -0.321 NA ATOM 25 H LIG 1 -3.848 -3.332 1.409 0.00 0.00 +0.119 HD ATOM 26 H LIG 1 -5.144 -3.276 0.425 0.00 0.00 +0.119 HD ENDBRANCH 20 24 BRANCH 20 27 ATOM 27 C LIG 1 -4.878 -0.823 1.539 0.00 0.00 +0.202 C BRANCH 27 28 ATOM 28 C LIG 1 -6.386 -1.108 1.530 0.00 0.00 +0.371 C ATOM 29 F LIG 1 -6.953 -0.582 0.414 0.00 0.00 -0.206 F ATOM 30 F LIG 1 -6.634 -2.439 1.512 0.00 0.00 -0.206 F ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 O LIG 1 -4.670 0.601 1.537 0.00 0.00 -0.384 OA ATOM 32 H LIG 1 -5.199 0.982 0.808 0.00 0.00 +0.210 HD ENDBRANCH 27 31 ENDBRANCH 20 27 ENDBRANCH 2 18 BRANCH 1 33 ATOM 33 C LIG 1 -0.295 1.166 -1.885 0.00 0.00 +0.161 C BRANCH 33 38 ATOM 34 C LIG 1 0.183 5.402 0.411 0.00 0.00 +0.147 A ATOM 35 C LIG 1 -0.457 4.217 0.011 0.00 0.00 +0.147 A ATOM 36 N LIG 1 -1.711 3.703 0.272 0.00 0.00 -0.231 NA ATOM 37 C LIG 1 -1.743 2.558 -0.379 0.00 0.00 +0.202 A ATOM 38 N LIG 1 -0.567 2.306 -1.034 0.00 0.00 -0.310 N ATOM 39 C LIG 1 0.272 3.361 -0.800 0.00 0.00 +0.166 A ATOM 40 N LIG 1 1.526 3.538 -1.250 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 2.036 4.702 -0.798 0.00 0.00 +0.225 A ATOM 42 N LIG 1 1.454 5.622 0.001 0.00 0.00 -0.219 NA BRANCH 34 43 ATOM 43 N LIG 1 -0.419 6.355 1.224 0.00 0.00 -0.341 N ATOM 44 H LIG 1 -1.197 5.987 1.759 0.00 0.00 +0.144 HD ATOM 45 H LIG 1 0.261 6.923 1.710 0.00 0.00 +0.144 HD ENDBRANCH 34 43 ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 11