REMARK Name = BDB041561 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.284 0.659 0.290 0.00 0.00 +0.130 A ATOM 2 N LIG 1 -1.796 1.871 -0.022 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -3.120 2.012 -0.227 0.00 0.00 +0.124 A ATOM 4 C LIG 1 -3.965 0.908 -0.109 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -3.477 -0.374 0.201 0.00 0.00 -0.030 A ATOM 6 C LIG 1 -2.093 -0.463 0.408 0.00 0.00 +0.048 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.640 -0.096 1.172 0.00 0.00 -0.032 A ATOM 8 C LIG 1 4.670 1.290 0.879 0.00 0.00 +0.017 A ATOM 9 C LIG 1 3.499 2.017 0.583 0.00 0.00 +0.061 A ATOM 10 C LIG 1 2.297 1.319 0.592 0.00 0.00 -0.006 A ATOM 11 C LIG 1 0.907 1.802 0.321 0.00 0.00 +0.151 C ATOM 12 N LIG 1 0.109 0.599 0.485 0.00 0.00 -0.248 N ATOM 13 C LIG 1 0.875 -0.505 0.824 0.00 0.00 +0.253 C ATOM 14 O LIG 1 0.558 -1.659 1.047 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 2.268 -0.041 0.888 0.00 0.00 +0.043 A ATOM 16 C LIG 1 3.408 -0.767 1.183 0.00 0.00 +0.018 A BRANCH 9 17 ATOM 17 C LIG 1 3.541 3.488 0.264 0.00 0.00 +0.418 C ATOM 18 F LIG 1 3.085 3.756 -0.990 0.00 0.00 -0.166 F ATOM 19 F LIG 1 4.788 4.028 0.335 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.765 4.221 1.108 0.00 0.00 -0.166 F ENDBRANCH 9 17 BRANCH 7 21 ATOM 21 C LIG 1 5.923 -0.844 1.482 0.00 0.00 +0.119 C BRANCH 21 25 ATOM 22 C LIG 1 8.485 -0.546 -2.799 0.00 0.00 +0.009 C ATOM 23 C LIG 1 7.428 -1.301 -1.997 0.00 0.00 +0.000 C ATOM 24 C LIG 1 7.208 -0.644 -0.618 0.00 0.00 +0.088 C ATOM 25 N LIG 1 6.564 -1.528 0.358 0.00 0.00 -0.298 NA ATOM 26 C LIG 1 5.798 -2.612 -0.237 0.00 0.00 +0.085 C ATOM 27 C LIG 1 6.724 -3.530 -1.045 0.00 0.00 +0.016 C ATOM 28 C LIG 1 7.796 -2.776 -1.837 0.00 0.00 +0.006 C ENDBRANCH 21 25 ENDBRANCH 7 21 ENDBRANCH 1 12 BRANCH 3 29 ATOM 29 N LIG 1 -3.621 3.275 -0.509 0.00 0.00 -0.313 N ATOM 30 C LIG 1 -4.785 3.415 -1.398 0.00 0.00 +0.121 C ATOM 31 C LIG 1 -4.688 4.677 -2.287 0.00 0.00 +0.100 C ATOM 32 N LIG 1 -4.418 5.933 -1.570 0.00 0.00 -0.313 NA ATOM 33 H LIG 1 -5.284 6.260 -1.139 0.00 0.00 +0.122 HD ATOM 34 C LIG 1 -3.425 5.735 -0.493 0.00 0.00 +0.100 C ATOM 35 C LIG 1 -2.664 4.390 -0.508 0.00 0.00 +0.121 C ENDBRANCH 3 29 BRANCH 5 36 ATOM 36 C LIG 1 -4.459 -1.640 0.333 0.00 0.00 +0.049 C ATOM 37 C LIG 1 -3.903 -3.017 -0.141 0.00 0.00 +0.174 C ATOM 38 O LIG 1 -5.139 -3.305 -0.843 0.00 0.00 -0.378 OA ATOM 39 C LIG 1 -5.441 -1.881 -0.861 0.00 0.00 +0.174 C BRANCH 36 40 ATOM 40 C LIG 1 -5.023 -1.698 1.770 0.00 0.00 +0.092 C BRANCH 40 41 ATOM 41 C LIG 1 -6.431 -2.164 1.900 0.00 0.00 +0.134 A ATOM 42 N LIG 1 -6.852 -3.454 2.092 0.00 0.00 -0.320 N ATOM 43 C LIG 1 -6.061 -4.645 2.237 0.00 0.00 +0.151 C ATOM 44 C LIG 1 -8.213 -3.406 2.125 0.00 0.00 +0.224 A ATOM 45 N LIG 1 -8.613 -2.166 1.981 0.00 0.00 -0.138 NA ATOM 46 N LIG 1 -7.494 -1.383 1.841 0.00 0.00 -0.135 NA ENDBRANCH 40 41 ENDBRANCH 36 40 ENDBRANCH 5 36 TORSDOF 8