REMARK Name = BDB027245 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.346 0.604 0.993 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -0.833 -0.678 0.695 0.00 0.00 +0.053 A ATOM 3 C LIG 1 0.121 -1.657 0.413 0.00 0.00 +0.134 A ATOM 4 N LIG 1 1.460 -1.461 0.402 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 1.920 -0.223 0.700 0.00 0.00 +0.071 A ATOM 6 C LIG 1 1.044 0.822 0.995 0.00 0.00 +0.035 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.220 -0.915 0.689 0.00 0.00 -0.327 N ATOM 8 C LIG 1 -2.748 -1.175 -0.672 0.00 0.00 +0.127 C ATOM 9 C LIG 1 -4.290 -1.499 -0.655 0.00 0.00 +0.038 C ATOM 10 C LIG 1 -4.884 -1.142 0.725 0.00 0.00 +0.025 C ATOM 11 C LIG 1 -4.154 -1.820 1.887 0.00 0.00 +0.021 C ATOM 12 C LIG 1 -2.640 -1.914 1.681 0.00 0.00 +0.105 C BRANCH 9 13 ATOM 13 N LIG 1 -5.006 -0.693 -1.670 0.00 0.00 -0.323 NA ATOM 14 H LIG 1 -4.993 0.291 -1.384 0.00 0.00 +0.119 HD ATOM 15 H LIG 1 -4.501 -0.711 -2.558 0.00 0.00 +0.119 HD ENDBRANCH 9 13 BRANCH 9 16 ATOM 16 C LIG 1 -4.489 -2.986 -1.037 0.00 0.00 +0.095 C BRANCH 16 17 ATOM 17 C LIG 1 -5.919 -3.488 -0.974 0.00 0.00 +0.343 C ATOM 18 F LIG 1 -6.298 -3.647 0.320 0.00 0.00 -0.209 F ATOM 19 F LIG 1 -5.960 -4.733 -1.524 0.00 0.00 -0.209 F ENDBRANCH 16 17 ENDBRANCH 9 16 ENDBRANCH 2 7 BRANCH 5 20 ATOM 20 C LIG 1 3.387 -0.057 0.671 0.00 0.00 +0.000 A ATOM 21 C LIG 1 4.173 -0.774 -0.247 0.00 0.00 +0.012 A ATOM 22 C LIG 1 5.566 -0.623 -0.306 0.00 0.00 +0.024 A ATOM 23 C LIG 1 6.218 0.249 0.562 0.00 0.00 +0.033 A ATOM 24 C LIG 1 5.455 0.959 1.494 0.00 0.00 +0.024 A ATOM 25 C LIG 1 4.062 0.808 1.547 0.00 0.00 +0.012 A BRANCH 23 26 ATOM 26 N LIG 1 7.612 0.464 0.571 0.00 0.00 -0.285 N ATOM 27 H LIG 1 7.951 1.109 1.273 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 8.559 -0.106 -0.265 0.00 0.00 +0.218 C ATOM 29 O LIG 1 8.342 -0.873 -1.195 0.00 0.00 -0.275 OA BRANCH 28 30 ATOM 30 C LIG 1 9.961 0.392 0.053 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 11.042 -0.490 -0.540 0.00 0.00 +0.089 C ATOM 32 BR LIG 1 11.304 -2.077 0.567 0.00 0.00 -0.091 Br ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 23 26 ENDBRANCH 5 20 BRANCH 1 33 ATOM 33 C LIG 1 -1.278 1.751 1.307 0.00 0.00 +0.161 C BRANCH 33 38 ATOM 34 C LIG 1 -4.759 3.592 -1.509 0.00 0.00 +0.147 A ATOM 35 C LIG 1 -3.475 3.114 -1.197 0.00 0.00 +0.147 A ATOM 36 N LIG 1 -2.333 2.954 -1.954 0.00 0.00 -0.231 NA ATOM 37 C LIG 1 -1.440 2.472 -1.114 0.00 0.00 +0.202 A ATOM 38 N LIG 1 -1.966 2.269 0.136 0.00 0.00 -0.310 N ATOM 39 C LIG 1 -3.266 2.696 0.107 0.00 0.00 +0.166 A ATOM 40 N LIG 1 -4.155 2.709 1.114 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 -5.349 3.173 0.697 0.00 0.00 +0.225 A ATOM 42 N LIG 1 -5.700 3.594 -0.538 0.00 0.00 -0.219 NA BRANCH 34 43 ATOM 43 N LIG 1 -5.118 4.040 -2.771 0.00 0.00 -0.341 N ATOM 44 H LIG 1 -6.117 4.012 -2.927 0.00 0.00 +0.144 HD ATOM 45 H LIG 1 -4.506 3.724 -3.514 0.00 0.00 +0.144 HD ENDBRANCH 34 43 ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 11