REMARK Name = BDB053845 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.677 -1.801 -2.658 0.00 0.00 -0.294 N ATOM 2 C LIG 1 -1.268 -0.521 -2.661 0.00 0.00 +0.223 C ATOM 3 O LIG 1 -1.786 -0.075 -3.690 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -1.132 0.350 -1.398 0.00 0.00 +0.125 C ATOM 5 C LIG 1 -2.428 0.477 -0.557 0.00 0.00 +0.104 C ATOM 6 C LIG 1 -3.378 1.488 -1.232 0.00 0.00 +0.055 C ATOM 7 C LIG 1 -2.705 2.836 -1.452 0.00 0.00 +0.084 C ATOM 8 N LIG 1 -1.538 2.698 -2.308 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 -1.092 3.602 -2.456 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -0.564 1.734 -1.799 0.00 0.00 +0.096 C BRANCH 5 11 ATOM 11 C LIG 1 -2.219 0.836 0.937 0.00 0.00 -0.012 A ATOM 12 C LIG 1 -3.342 0.871 1.795 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -3.207 1.155 3.152 0.00 0.00 +0.159 A ATOM 14 F LIG 1 -4.296 1.171 3.932 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -1.957 1.408 3.694 0.00 0.00 +0.158 A ATOM 16 F LIG 1 -1.823 1.673 5.000 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -0.832 1.377 2.884 0.00 0.00 +0.041 A ATOM 18 C LIG 1 -0.962 1.090 1.519 0.00 0.00 +0.009 A ENDBRANCH 5 11 BRANCH 5 19 ATOM 19 O LIG 1 -3.110 -0.791 -0.545 0.00 0.00 -0.383 OA ATOM 20 H LIG 1 -2.901 -1.256 0.285 0.00 0.00 +0.211 HD ENDBRANCH 5 19 ENDBRANCH 2 4 BRANCH 1 21 ATOM 21 C LIG 1 -0.589 -2.470 -3.945 0.00 0.00 +0.077 C ATOM 22 C LIG 1 0.579 -3.350 -4.314 0.00 0.00 +0.024 C ATOM 23 C LIG 1 0.420 -2.013 -4.969 0.00 0.00 +0.024 C ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C LIG 1 -0.747 -2.710 -1.503 0.00 0.00 +0.145 C BRANCH 24 32 ATOM 25 N LIG 1 2.234 -1.823 0.487 0.00 0.00 -0.342 N ATOM 26 C LIG 1 1.361 -2.090 1.522 0.00 0.00 +0.052 A ATOM 27 C LIG 1 0.141 -2.450 0.938 0.00 0.00 +0.040 A ATOM 28 C LIG 1 -0.951 -2.709 1.791 0.00 0.00 +0.133 A ATOM 29 C LIG 1 -0.812 -2.630 3.175 0.00 0.00 +0.039 A ATOM 30 C LIG 1 0.415 -2.289 3.731 0.00 0.00 +0.005 A ATOM 31 F LIG 1 -2.155 -3.003 1.279 0.00 0.00 -0.205 F ATOM 32 C LIG 1 0.315 -2.432 -0.486 0.00 0.00 -0.002 A ATOM 33 C LIG 1 1.519 -2.010 2.917 0.00 0.00 +0.026 A ATOM 34 C LIG 1 1.639 -2.105 -0.717 0.00 0.00 +0.092 A BRANCH 25 35 ATOM 35 C LIG 1 3.561 -1.229 0.623 0.00 0.00 +0.158 C BRANCH 35 40 ATOM 36 C LIG 1 2.904 4.459 1.260 0.00 0.00 +0.065 C ATOM 37 C LIG 1 3.111 2.980 1.122 0.00 0.00 +0.038 A ATOM 38 N LIG 1 2.806 2.418 -0.070 0.00 0.00 -0.260 NA ATOM 39 C LIG 1 2.991 1.086 -0.197 0.00 0.00 +0.116 A ATOM 40 C LIG 1 3.453 0.258 0.822 0.00 0.00 -0.010 A ATOM 41 C LIG 1 3.768 0.864 2.040 0.00 0.00 +0.008 A ATOM 42 C LIG 1 3.596 2.239 2.194 0.00 0.00 +0.023 A ENDBRANCH 35 40 ENDBRANCH 25 35 ENDBRANCH 24 32 ENDBRANCH 1 24 TORSDOF 8