REMARK Name = BDB049330 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.479 0.250 0.231 0.00 0.00 +0.152 C ATOM 2 N LIG 1 1.349 -1.223 0.388 0.00 0.00 -0.287 NA ATOM 3 C LIG 1 2.374 -2.012 -0.249 0.00 0.00 +0.106 C ATOM 4 C LIG 1 -0.069 -1.633 0.495 0.00 0.00 +0.041 C ATOM 5 C LIG 1 -0.690 -1.976 -0.894 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -0.351 -3.356 -1.460 0.00 0.00 +0.002 C ATOM 7 C LIG 1 -0.708 -4.456 -0.473 0.00 0.00 +0.000 C ATOM 8 C LIG 1 -0.017 -4.246 0.863 0.00 0.00 +0.002 C ATOM 9 C LIG 1 -0.276 -2.856 1.445 0.00 0.00 +0.024 C ATOM 10 C LIG 1 -0.692 -0.312 1.138 0.00 0.00 +0.101 C ATOM 11 C LIG 1 -2.209 -0.158 1.134 0.00 0.00 -0.009 A ATOM 12 C LIG 1 -2.683 -0.155 2.447 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -4.018 -0.018 2.770 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -4.912 0.146 1.715 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -4.462 0.187 0.387 0.00 0.00 +0.020 A ATOM 16 CL LIG 1 -6.591 0.327 2.046 0.00 0.00 -0.083 Cl ATOM 17 N LIG 1 -1.631 -0.247 3.336 0.00 0.00 -0.284 N ATOM 18 H LIG 1 -1.701 -0.201 4.342 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 -3.101 0.045 0.091 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -0.408 -0.269 2.681 0.00 0.00 +0.230 C ATOM 21 O LIG 1 0.669 -0.253 3.255 0.00 0.00 -0.274 OA ATOM 22 C LIG 1 0.051 0.817 0.394 0.00 0.00 +0.069 C ENDROOT BRANCH 22 23 ATOM 23 C LIG 1 -0.068 2.228 0.956 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -0.992 3.119 0.384 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -1.735 2.712 -0.659 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -1.149 4.418 0.869 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 -2.293 5.489 0.153 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -0.378 4.859 1.940 0.00 0.00 +0.023 A ATOM 29 C LIG 1 0.549 3.995 2.519 0.00 0.00 +0.002 A ATOM 30 C LIG 1 0.703 2.693 2.032 0.00 0.00 +0.007 A ENDBRANCH 22 23 BRANCH 1 35 ATOM 31 C LIG 1 1.822 0.832 -4.592 0.00 0.00 +0.089 C ATOM 32 C LIG 1 2.251 1.004 -3.192 0.00 0.00 +0.137 A ATOM 33 CA LIG 1 3.307 1.643 -2.573 0.00 0.00 +0.188 A ATOM 34 N LIG 1 3.196 1.468 -1.202 0.00 0.00 -0.205 NA ATOM 35 C LIG 1 2.102 0.748 -1.050 0.00 0.00 +0.214 A ATOM 36 O LIG 1 1.476 0.428 -2.227 0.00 0.00 -0.442 OA BRANCH 33 37 ATOM 37 C LIG 1 4.367 2.381 -3.234 0.00 0.00 +0.359 C ATOM 38 O LIG 1 4.477 2.536 -4.444 0.00 0.00 -0.243 OA BRANCH 37 39 ATOM 39 OXT LIG 1 5.285 2.922 -2.400 0.00 0.00 -0.476 OA ATOM 40 HXT LIG 1 5.911 3.373 -3.000 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 33 37 ENDBRANCH 1 35 TORSDOF 4