REMARK Name = BDB029237 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.224 -4.545 -1.362 0.00 0.00 +0.153 C ATOM 2 N LIG 1 -4.577 -3.515 -0.578 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -5.083 -2.213 -0.676 0.00 0.00 +0.263 A ATOM 4 O LIG 1 -6.040 -1.906 -1.380 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -4.362 -1.263 0.145 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -4.484 0.134 0.384 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -3.496 0.464 1.299 0.00 0.00 +0.097 A ATOM 8 N LIG 1 -2.794 -0.676 1.608 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -3.313 -1.730 0.907 0.00 0.00 +0.149 A ATOM 10 N LIG 1 -2.834 -2.994 0.980 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.497 -3.829 0.234 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -5.397 1.118 -0.173 0.00 0.00 -0.012 A ATOM 13 C LIG 1 -6.096 1.995 0.671 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.972 2.956 0.140 0.00 0.00 +0.081 A ATOM 15 C LIG 1 -7.167 3.016 -1.247 0.00 0.00 +0.164 A ATOM 16 C LIG 1 -6.466 2.145 -2.079 0.00 0.00 +0.166 A ATOM 17 F LIG 1 -6.630 2.201 -3.409 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -5.585 1.204 -1.555 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 -7.710 3.898 1.021 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -8.685 4.511 0.599 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -7.251 4.102 2.292 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -7.708 4.840 2.814 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -6.316 3.853 2.582 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -8.025 3.908 -1.840 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 -8.544 4.355 -1.134 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 -1.692 -0.762 2.548 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 -0.346 -0.669 1.856 0.00 0.00 +0.237 C ATOM 28 N LIG 1 -0.031 -1.783 1.097 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.747 -2.512 1.035 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 0.369 0.316 2.026 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 1.149 -2.023 0.343 0.00 0.00 +0.057 A ATOM 32 C LIG 1 1.279 -3.234 -0.338 0.00 0.00 +0.080 A ATOM 33 CL LIG 1 0.070 -4.461 -0.291 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 2.429 -3.448 -1.073 0.00 0.00 +0.134 A ATOM 35 N LIG 1 3.442 -2.558 -1.170 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 3.345 -1.385 -0.504 0.00 0.00 +0.123 A ATOM 37 C LIG 1 2.195 -1.098 0.241 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 N LIG 1 4.385 -0.454 -0.626 0.00 0.00 -0.312 N ATOM 39 C LIG 1 4.756 0.302 0.595 0.00 0.00 +0.125 C ATOM 40 C LIG 1 5.958 1.268 0.334 0.00 0.00 +0.075 C ATOM 41 N LIG 1 7.113 0.474 -0.150 0.00 0.00 -0.286 NA ATOM 42 C LIG 1 6.660 0.136 -1.524 0.00 0.00 +0.075 C ATOM 43 C LIG 1 6.095 1.454 -2.074 0.00 0.00 +0.022 C ATOM 44 C LIG 1 5.641 2.218 -0.828 0.00 0.00 +0.022 C ATOM 45 C LIG 1 5.538 -0.942 -1.423 0.00 0.00 +0.125 C BRANCH 41 46 ATOM 46 C LIG 1 8.411 1.197 -0.137 0.00 0.00 +0.198 C BRANCH 46 47 ATOM 47 C LIG 1 8.989 1.617 1.230 0.00 0.00 +0.402 C ATOM 48 F LIG 1 10.252 2.083 1.079 0.00 0.00 -0.169 F ATOM 49 F LIG 1 8.266 2.610 1.796 0.00 0.00 -0.169 F ATOM 50 F LIG 1 9.040 0.587 2.102 0.00 0.00 -0.169 F ENDBRANCH 46 47 ENDBRANCH 41 46 ENDBRANCH 36 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 9