REMARK Name = BDB027310 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.575 -0.960 -0.135 0.00 0.00 +0.072 A ATOM 2 N LIG 1 1.963 -1.187 -1.313 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 0.686 -0.753 -1.442 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -0.063 -0.094 -0.461 0.00 0.00 +0.053 A ATOM 5 C LIG 1 0.618 0.176 0.742 0.00 0.00 -0.003 A ATOM 6 C LIG 1 1.939 -0.285 0.903 0.00 0.00 +0.035 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 4.753 -0.067 -1.997 0.00 0.00 +0.044 C ATOM 8 C LIG 1 4.996 -1.047 -0.877 0.00 0.00 -0.041 A ATOM 9 C LIG 1 3.954 -1.462 -0.013 0.00 0.00 +0.006 A ATOM 10 C LIG 1 4.258 -2.396 0.994 0.00 0.00 +0.049 A ATOM 11 C LIG 1 5.547 -2.902 1.135 0.00 0.00 +0.133 A ATOM 12 F LIG 1 5.789 -3.789 2.110 0.00 0.00 -0.205 F ATOM 13 C LIG 1 6.577 -2.502 0.293 0.00 0.00 +0.053 A ATOM 14 C LIG 1 6.290 -1.581 -0.722 0.00 0.00 +0.016 A BRANCH 13 15 ATOM 15 C LIG 1 7.944 -3.094 0.453 0.00 0.00 +0.374 C ATOM 16 F LIG 1 8.928 -2.293 -0.051 0.00 0.00 -0.204 F ATOM 17 F LIG 1 8.074 -4.284 -0.196 0.00 0.00 -0.204 F ENDBRANCH 13 15 ENDBRANCH 1 9 BRANCH 4 18 ATOM 18 N LIG 1 -1.374 0.301 -0.669 0.00 0.00 -0.327 N ATOM 19 C LIG 1 -2.455 -0.308 0.132 0.00 0.00 +0.129 C ATOM 20 C LIG 1 -3.346 -1.276 -0.709 0.00 0.00 +0.064 C ATOM 21 C LIG 1 -3.756 -0.574 -2.033 0.00 0.00 +0.028 C ATOM 22 C LIG 1 -2.574 0.021 -2.799 0.00 0.00 +0.021 C ATOM 23 C LIG 1 -1.762 0.959 -1.915 0.00 0.00 +0.105 C BRANCH 20 24 ATOM 24 N LIG 1 -2.591 -2.514 -1.036 0.00 0.00 -0.321 NA ATOM 25 H LIG 1 -1.729 -2.264 -1.519 0.00 0.00 +0.119 HD ATOM 26 H LIG 1 -3.148 -3.065 -1.694 0.00 0.00 +0.119 HD ENDBRANCH 20 24 BRANCH 20 27 ATOM 27 C LIG 1 -4.636 -1.677 0.073 0.00 0.00 +0.202 C BRANCH 27 28 ATOM 28 C LIG 1 -4.362 -2.363 1.415 0.00 0.00 +0.371 C ATOM 29 F LIG 1 -5.564 -2.741 1.943 0.00 0.00 -0.206 F ATOM 30 F LIG 1 -3.833 -1.484 2.301 0.00 0.00 -0.206 F ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 O LIG 1 -5.462 -2.525 -0.761 0.00 0.00 -0.384 OA ATOM 32 H LIG 1 -6.193 -2.840 -0.195 0.00 0.00 +0.210 HD ENDBRANCH 27 31 ENDBRANCH 20 27 ENDBRANCH 4 18 BRANCH 5 33 ATOM 33 C LIG 1 0.014 1.003 1.859 0.00 0.00 +0.161 C BRANCH 33 34 ATOM 34 N LIG 1 -0.369 2.341 1.441 0.00 0.00 -0.310 N ATOM 35 C LIG 1 -1.540 2.971 1.763 0.00 0.00 +0.166 A ATOM 36 C LIG 1 -1.439 4.227 1.186 0.00 0.00 +0.147 A ATOM 37 C LIG 1 -2.533 5.091 1.360 0.00 0.00 +0.147 A ATOM 38 N LIG 1 -3.605 4.646 2.054 0.00 0.00 -0.219 NA ATOM 39 C LIG 1 -3.557 3.401 2.576 0.00 0.00 +0.225 A ATOM 40 N LIG 1 -0.234 4.370 0.526 0.00 0.00 -0.231 NA ATOM 41 N LIG 1 -2.569 2.489 2.481 0.00 0.00 -0.216 NA ATOM 42 C LIG 1 0.387 3.224 0.714 0.00 0.00 +0.202 A BRANCH 37 43 ATOM 43 N LIG 1 -2.575 6.378 0.840 0.00 0.00 -0.341 N ATOM 44 H LIG 1 -3.520 6.721 0.733 0.00 0.00 +0.144 HD ATOM 45 H LIG 1 -1.921 6.530 0.081 0.00 0.00 +0.144 HD ENDBRANCH 37 43 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 10