REMARK Name = LIG001454 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.460 -2.108 -0.329 0.00 0.00 -0.298 N ATOM 2 H LIG 1 -0.048 -2.723 -0.957 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 -2.296 3.740 1.268 0.00 0.00 +0.154 C ATOM 4 N LIG 1 -2.513 2.517 0.552 0.00 0.00 -0.295 N ATOM 5 C LIG 1 -1.593 1.468 0.445 0.00 0.00 +0.070 A ATOM 6 C LIG 1 -2.190 0.443 -0.289 0.00 0.00 +0.072 A ATOM 7 C LIG 1 -1.528 -0.739 -0.561 0.00 0.00 +0.051 A ATOM 8 C LIG 1 -0.209 -0.886 -0.092 0.00 0.00 +0.034 A ATOM 9 C LIG 1 0.367 0.155 0.675 0.00 0.00 +0.025 A ATOM 10 N LIG 1 -3.483 0.859 -0.633 0.00 0.00 -0.292 N ATOM 11 C LIG 1 -0.317 1.349 0.944 0.00 0.00 +0.030 A ATOM 12 C LIG 1 -3.703 2.150 -0.104 0.00 0.00 +0.330 A ATOM 13 O LIG 1 -4.745 2.785 -0.173 0.00 0.00 -0.246 OA BRANCH 10 14 ATOM 14 C LIG 1 -4.442 0.115 -1.404 0.00 0.00 +0.130 C BRANCH 14 15 ATOM 15 C LIG 1 -5.253 -0.911 -0.607 0.00 0.00 +0.056 C BRANCH 15 16 ATOM 16 C LIG 1 -6.257 -0.363 0.434 0.00 0.00 +0.062 C ATOM 17 C LIG 1 -5.609 -0.070 1.791 0.00 0.00 +0.041 C ATOM 18 C LIG 1 -7.366 -1.403 0.653 0.00 0.00 +0.041 C BRANCH 16 19 ATOM 19 O LIG 1 -6.899 0.812 -0.055 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 -6.278 1.568 0.012 0.00 0.00 +0.210 HD ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 1 8 BRANCH 1 21 ATOM 21 C LIG 1 1.853 -2.374 -0.422 0.00 0.00 +0.147 A ATOM 22 C LIG 1 2.279 -3.693 -0.502 0.00 0.00 +0.099 A ATOM 23 CL LIG 1 1.203 -5.034 -0.543 0.00 0.00 -0.078 Cl ATOM 24 C LIG 1 3.635 -3.884 -0.566 0.00 0.00 +0.137 A ATOM 25 N LIG 1 4.531 -2.878 -0.558 0.00 0.00 -0.221 NA ATOM 26 C LIG 1 4.059 -1.625 -0.480 0.00 0.00 +0.220 A ATOM 27 N LIG 1 2.743 -1.359 -0.403 0.00 0.00 -0.198 NA BRANCH 26 28 ATOM 28 N LIG 1 4.955 -0.563 -0.512 0.00 0.00 -0.297 N ATOM 29 C LIG 1 6.362 -0.872 -0.292 0.00 0.00 +0.145 C ATOM 30 C LIG 1 7.276 0.220 -0.869 0.00 0.00 +0.201 C ATOM 31 C LIG 1 6.571 1.579 -0.922 0.00 0.00 +0.277 C ATOM 32 F LIG 1 7.513 2.559 -0.791 0.00 0.00 -0.203 F ATOM 33 F LIG 1 6.016 1.776 -2.146 0.00 0.00 -0.203 F ATOM 34 C LIG 1 5.522 1.749 0.148 0.00 0.00 +0.097 C ATOM 35 C LIG 1 4.426 0.713 -0.037 0.00 0.00 +0.114 C BRANCH 30 36 ATOM 36 O LIG 1 8.477 0.288 -0.073 0.00 0.00 -0.384 OA ATOM 37 H LIG 1 8.924 1.121 -0.325 0.00 0.00 +0.210 HD ENDBRANCH 30 36 ENDBRANCH 26 28 ENDBRANCH 1 21 TORSDOF 8