REMARK Name = BDB027295 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.410 -0.246 1.041 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.678 -1.059 0.678 0.00 0.00 +0.053 A ATOM 3 C LIG 1 0.357 -2.362 0.283 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -0.891 -2.885 0.208 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -1.928 -2.091 0.551 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -1.714 -0.784 0.985 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.269 -2.705 0.455 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -4.424 -1.944 0.189 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -5.676 -2.553 0.104 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -6.753 -1.797 -0.149 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -5.810 -3.923 0.275 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -7.016 -4.501 0.193 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -4.693 -4.705 0.530 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -3.435 -4.098 0.616 0.00 0.00 +0.013 A ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 N LIG 1 1.991 -0.584 0.719 0.00 0.00 -0.327 N ATOM 16 C LIG 1 2.398 0.292 -0.407 0.00 0.00 +0.129 C ATOM 17 C LIG 1 3.709 -0.176 -1.116 0.00 0.00 +0.064 C ATOM 18 C LIG 1 4.831 -0.358 -0.065 0.00 0.00 +0.028 C ATOM 19 C LIG 1 4.348 -0.727 1.341 0.00 0.00 +0.021 C ATOM 20 C LIG 1 3.007 -1.442 1.339 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 N LIG 1 3.459 -1.473 -1.809 0.00 0.00 -0.321 NA ATOM 22 H LIG 1 2.825 -1.276 -2.594 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 2.901 -2.070 -1.200 0.00 0.00 +0.119 HD ENDBRANCH 17 21 BRANCH 17 24 ATOM 24 C LIG 1 4.109 0.877 -2.197 0.00 0.00 +0.202 C BRANCH 24 25 ATOM 25 C LIG 1 5.407 0.544 -2.943 0.00 0.00 +0.371 C ATOM 26 F LIG 1 5.573 1.484 -3.921 0.00 0.00 -0.206 F ATOM 27 F LIG 1 6.480 0.670 -2.126 0.00 0.00 -0.206 F ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 O LIG 1 3.017 1.020 -3.136 0.00 0.00 -0.384 OA ATOM 29 H LIG 1 3.346 1.593 -3.857 0.00 0.00 +0.210 HD ENDBRANCH 24 28 ENDBRANCH 17 24 ENDBRANCH 2 15 BRANCH 1 30 ATOM 30 C LIG 1 -0.226 1.148 1.600 0.00 0.00 +0.161 C BRANCH 30 35 ATOM 31 C LIG 1 -3.588 4.396 0.326 0.00 0.00 +0.147 A ATOM 32 C LIG 1 -2.406 3.649 0.199 0.00 0.00 +0.147 A ATOM 33 N LIG 1 -1.414 3.627 -0.761 0.00 0.00 -0.231 NA ATOM 34 C LIG 1 -0.558 2.720 -0.340 0.00 0.00 +0.202 A ATOM 35 N LIG 1 -0.956 2.148 0.839 0.00 0.00 -0.310 N ATOM 36 C LIG 1 -2.141 2.730 1.201 0.00 0.00 +0.166 A ATOM 37 N LIG 1 -2.894 2.465 2.281 0.00 0.00 -0.216 NA ATOM 38 C LIG 1 -4.002 3.235 2.293 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -4.390 4.160 1.389 0.00 0.00 -0.219 NA BRANCH 31 40 ATOM 40 N LIG 1 -3.988 5.353 -0.599 0.00 0.00 -0.341 N ATOM 41 H LIG 1 -4.985 5.518 -0.570 0.00 0.00 +0.144 HD ATOM 42 H LIG 1 -3.553 5.241 -1.508 0.00 0.00 +0.144 HD ENDBRANCH 31 40 ENDBRANCH 30 35 ENDBRANCH 1 30 TORSDOF 9