REMARK Name = BDB029236 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.666 1.803 3.845 0.00 0.00 +0.153 C ATOM 2 N LIG 1 -4.902 0.826 3.101 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -5.314 0.537 1.794 0.00 0.00 +0.263 A ATOM 4 O LIG 1 -6.283 1.060 1.250 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -4.482 -0.455 1.146 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -4.479 -1.050 -0.145 0.00 0.00 +0.017 A ATOM 7 C LIG 1 -3.435 -1.961 -0.155 0.00 0.00 +0.097 A ATOM 8 N LIG 1 -2.817 -1.925 1.072 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -3.442 -1.002 1.865 0.00 0.00 +0.149 A ATOM 10 N LIG 1 -3.059 -0.706 3.129 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.816 0.192 3.689 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -5.324 -0.798 -1.299 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -5.971 -1.839 -1.974 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -5.827 -3.111 -1.566 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -6.781 -1.572 -3.074 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -7.383 -2.590 -3.712 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -6.966 -0.264 -3.523 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -6.341 0.790 -2.845 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -5.509 0.517 -1.748 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -6.516 2.209 -3.236 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -5.633 3.039 -3.078 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -7.732 2.553 -3.766 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -8.554 2.018 -3.499 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -7.878 3.554 -3.843 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -7.745 -0.076 -4.635 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -7.602 0.828 -4.975 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 6 12 BRANCH 8 27 ATOM 27 C LIG 1 -1.684 -2.737 1.473 0.00 0.00 +0.219 C BRANCH 27 28 ATOM 28 C LIG 1 -0.369 -2.020 1.241 0.00 0.00 +0.237 C ATOM 29 N LIG 1 -0.147 -0.963 2.109 0.00 0.00 -0.283 N ATOM 30 H LIG 1 -0.940 -0.675 2.687 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 0.393 -2.391 0.351 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 0.992 -0.117 2.165 0.00 0.00 +0.057 A ATOM 33 C LIG 1 0.941 1.040 2.941 0.00 0.00 +0.080 A ATOM 34 CL LIG 1 -0.455 1.495 3.844 0.00 0.00 -0.080 Cl ATOM 35 C LIG 1 2.059 1.851 2.974 0.00 0.00 +0.134 A ATOM 36 N LIG 1 3.205 1.587 2.305 0.00 0.00 -0.239 NA ATOM 37 C LIG 1 3.281 0.465 1.552 0.00 0.00 +0.123 A ATOM 38 C LIG 1 2.185 -0.402 1.487 0.00 0.00 +0.068 A BRANCH 37 39 ATOM 39 N LIG 1 4.490 0.183 0.907 0.00 0.00 -0.312 N ATOM 40 C LIG 1 4.454 -0.633 -0.335 0.00 0.00 +0.125 C ATOM 41 C LIG 1 5.882 -0.828 -0.943 0.00 0.00 +0.075 C ATOM 42 N LIG 1 6.438 0.514 -1.191 0.00 0.00 -0.286 NA ATOM 43 C LIG 1 6.784 0.955 0.174 0.00 0.00 +0.075 C ATOM 44 C LIG 1 7.414 -0.274 0.842 0.00 0.00 +0.022 C ATOM 45 C LIG 1 6.805 -1.463 0.102 0.00 0.00 +0.022 C ATOM 46 C LIG 1 5.448 1.322 0.896 0.00 0.00 +0.125 C BRANCH 42 47 ATOM 47 C LIG 1 7.491 0.624 -2.218 0.00 0.00 +0.198 C BRANCH 47 48 ATOM 48 C LIG 1 8.953 0.168 -2.046 0.00 0.00 +0.402 C ATOM 49 F LIG 1 9.057 -1.159 -1.834 0.00 0.00 -0.169 F ATOM 50 F LIG 1 9.569 0.812 -1.031 0.00 0.00 -0.169 F ATOM 51 F LIG 1 9.656 0.444 -3.174 0.00 0.00 -0.169 F ENDBRANCH 47 48 ENDBRANCH 42 47 ENDBRANCH 37 39 ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 9