REMARK Name = BDB030502 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.567 -0.583 0.584 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -0.754 -0.147 -0.460 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -1.091 0.898 -1.237 0.00 0.00 -0.198 F ATOM 4 C LIG 1 0.459 -0.799 -0.683 0.00 0.00 +0.159 A ATOM 5 N LIG 1 0.856 -1.818 0.092 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 0.025 -2.170 1.081 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -1.158 -1.607 1.363 0.00 0.00 -0.218 NA ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 1.313 -0.308 -1.704 0.00 0.00 -0.326 N ATOM 9 H LIG 1 0.740 -0.137 -2.531 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 2.483 -1.138 -2.011 0.00 0.00 +0.109 C BRANCH 10 11 ATOM 11 C LIG 1 3.676 -0.794 -1.103 0.00 0.00 +0.037 C ATOM 12 C LIG 1 4.140 0.664 -1.316 0.00 0.00 +0.133 C ATOM 13 C LIG 1 5.604 0.895 -0.872 0.00 0.00 +0.116 C ATOM 14 N LIG 1 6.042 -0.098 0.112 0.00 0.00 -0.292 NA ATOM 15 C LIG 1 6.020 -1.469 -0.406 0.00 0.00 +0.085 C ATOM 16 C LIG 1 4.853 -1.738 -1.368 0.00 0.00 +0.023 C BRANCH 12 17 ATOM 17 O LIG 1 3.270 1.559 -0.617 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 2.365 1.216 -0.766 0.00 0.00 +0.210 HD ENDBRANCH 12 17 BRANCH 14 19 ATOM 19 C LIG 1 7.300 0.241 0.797 0.00 0.00 +0.180 C BRANCH 19 20 ATOM 20 C LIG 1 8.476 0.472 -0.155 0.00 0.00 +0.225 C ATOM 21 O LIG 1 9.100 -0.423 -0.717 0.00 0.00 -0.275 OA ATOM 22 N LIG 1 8.803 1.783 -0.372 0.00 0.00 -0.328 N ATOM 23 H LIG 1 8.162 2.530 -0.139 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 9.511 1.963 -1.071 0.00 0.00 +0.145 HD ENDBRANCH 19 20 ENDBRANCH 14 19 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 4 8 BRANCH 1 25 ATOM 25 N LIG 1 -2.819 -0.028 0.890 0.00 0.00 -0.306 N BRANCH 25 27 ATOM 26 C LIG 1 -2.980 1.888 2.498 0.00 0.00 +0.028 C ATOM 27 C LIG 1 -2.944 0.371 2.312 0.00 0.00 +0.069 C ATOM 28 C LIG 1 -4.144 -0.301 2.975 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 29 ATOM 29 C LIG 1 -3.546 0.675 -0.172 0.00 0.00 +0.142 C BRANCH 29 30 ATOM 30 C LIG 1 -5.045 0.471 -0.091 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -5.916 1.567 -0.029 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -7.299 1.371 0.018 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -7.840 0.077 -0.011 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -6.968 -1.019 -0.076 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -5.586 -0.823 -0.125 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 -9.331 -0.135 0.066 0.00 0.00 +0.417 C ATOM 37 F LIG 1 -9.768 -0.287 1.347 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -10.048 0.902 -0.451 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -9.750 -1.245 -0.606 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 1 25 TORSDOF 11