REMARK Name = BDB025697 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.366 -1.103 0.291 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.472 -0.022 0.072 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.867 -0.257 -0.270 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.386 -1.561 -0.349 0.00 0.00 +0.019 A ATOM 5 C LIG 1 0.505 -2.613 -0.072 0.00 0.00 +0.133 A ATOM 6 F LIG 1 0.936 -3.884 -0.104 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.837 -2.394 0.244 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -3.954 -2.347 -2.068 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.585 -1.340 -1.099 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.402 -2.009 -0.054 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.445 -1.097 0.434 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.594 -2.515 1.086 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.149 -3.959 0.828 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.441 -1.601 1.589 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.719 -0.861 0.542 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.530 -0.335 -0.573 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.803 -1.793 -0.697 0.00 0.00 -0.010 A ATOM 18 C LIG 1 3.828 -1.017 -0.130 0.00 0.00 +0.052 A ATOM 19 C LIG 1 5.167 -1.217 -0.475 0.00 0.00 +0.122 A ATOM 20 N LIG 1 5.508 -2.197 -1.338 0.00 0.00 -0.240 NA ATOM 21 C LIG 1 4.527 -2.947 -1.881 0.00 0.00 +0.113 A ATOM 22 C LIG 1 3.183 -2.782 -1.603 0.00 0.00 +0.028 A BRANCH 19 23 ATOM 23 N LIG 1 6.172 -0.441 0.100 0.00 0.00 -0.311 N ATOM 24 C LIG 1 5.958 1.015 0.195 0.00 0.00 +0.134 C ATOM 25 C LIG 1 7.125 1.787 -0.447 0.00 0.00 +0.178 C ATOM 26 O LIG 1 8.404 1.473 0.121 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 8.532 0.092 0.499 0.00 0.00 +0.178 C ATOM 28 C LIG 1 7.551 -0.847 -0.220 0.00 0.00 +0.134 C ENDBRANCH 19 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -0.991 1.277 0.290 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -1.951 1.258 0.621 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -0.328 2.478 0.237 0.00 0.00 +0.250 C ATOM 32 O LIG 1 0.840 2.687 -0.060 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -1.196 3.616 0.646 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -2.157 4.254 -0.245 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -2.890 5.289 0.213 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -2.729 5.773 1.607 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -3.401 6.700 2.038 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -1.792 5.112 2.363 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -1.668 5.454 3.310 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -1.035 4.064 1.901 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -2.284 3.747 -1.646 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -2.787 2.486 -1.667 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -1.103 3.722 -2.306 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -3.131 4.503 -2.393 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 6