REMARK Name = BDB023793 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.985 -1.263 -1.681 0.00 0.00 -0.322 N ATOM 2 C LIG 1 3.749 -1.833 -0.699 0.00 0.00 +0.149 A ATOM 3 C LIG 1 4.755 -0.940 -0.374 0.00 0.00 +0.091 A ATOM 4 C LIG 1 5.743 -1.335 0.613 0.00 0.00 +0.264 A ATOM 5 N LIG 1 5.510 -2.616 1.080 0.00 0.00 -0.296 N ATOM 6 C LIG 1 6.305 -3.274 2.080 0.00 0.00 +0.127 C ATOM 7 C LIG 1 5.924 -4.737 1.927 0.00 0.00 +0.029 C ATOM 8 C LIG 1 4.478 -4.700 1.441 0.00 0.00 +0.076 C ATOM 9 C LIG 1 4.427 -3.404 0.687 0.00 0.00 +0.115 A ATOM 10 O LIG 1 6.675 -0.625 0.973 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 4.567 0.230 -1.158 0.00 0.00 +0.017 A ATOM 12 N LIG 1 3.517 -3.067 -0.177 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 3.462 -0.004 -1.960 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 5.317 1.471 -1.185 0.00 0.00 +0.023 A ATOM 15 C LIG 1 5.871 1.958 -2.370 0.00 0.00 +0.170 A ATOM 16 F LIG 1 5.728 1.286 -3.524 0.00 0.00 -0.202 F ATOM 17 C LIG 1 6.591 3.146 -2.366 0.00 0.00 +0.201 A ATOM 18 F LIG 1 7.127 3.614 -3.506 0.00 0.00 -0.199 F ATOM 19 C LIG 1 6.774 3.877 -1.191 0.00 0.00 +0.167 A ATOM 20 C LIG 1 6.223 3.413 0.010 0.00 0.00 +0.081 A ATOM 21 C LIG 1 5.498 2.204 -0.000 0.00 0.00 +0.028 A BRANCH 20 22 ATOM 22 C LIG 1 6.343 4.121 1.319 0.00 0.00 +0.245 C ATOM 23 O LIG 1 5.780 3.709 2.326 0.00 0.00 -0.270 OA ATOM 24 N LIG 1 7.098 5.254 1.365 0.00 0.00 -0.325 N ATOM 25 H LIG 1 7.187 5.746 2.243 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 7.556 5.618 0.536 0.00 0.00 +0.145 HD ENDBRANCH 20 22 BRANCH 19 27 ATOM 27 O LIG 1 7.496 5.044 -1.260 0.00 0.00 -0.503 OA ATOM 28 H LIG 1 7.767 5.161 -2.193 0.00 0.00 +0.292 HD ENDBRANCH 19 27 ENDBRANCH 11 14 BRANCH 1 29 ATOM 29 C LIG 1 1.874 -1.911 -2.356 0.00 0.00 +0.219 C BRANCH 29 32 ATOM 30 N LIG 1 0.489 -2.136 -0.363 0.00 0.00 -0.283 N ATOM 31 H LIG 1 1.342 -2.563 0.009 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 0.549 -1.664 -1.665 0.00 0.00 +0.237 C ATOM 33 O LIG 1 -0.373 -1.125 -2.274 0.00 0.00 -0.274 OA BRANCH 30 40 ATOM 34 C LIG 1 -2.897 -1.484 1.118 0.00 0.00 +0.126 A ATOM 35 N LIG 1 -2.728 -1.958 2.368 0.00 0.00 -0.203 NA ATOM 36 C LIG 1 -1.532 -2.491 2.693 0.00 0.00 +0.235 A ATOM 37 F LIG 1 -1.411 -2.964 3.945 0.00 0.00 -0.182 F ATOM 38 C LIG 1 -0.452 -2.573 1.830 0.00 0.00 +0.116 A ATOM 39 CL LIG 1 1.032 -3.274 2.363 0.00 0.00 -0.077 Cl ATOM 40 C LIG 1 -0.607 -2.067 0.539 0.00 0.00 +0.060 A ATOM 41 C LIG 1 -1.845 -1.515 0.198 0.00 0.00 +0.068 A BRANCH 34 46 ATOM 42 N LIG 1 -6.202 1.006 0.043 0.00 0.00 -0.296 NA ATOM 43 C LIG 1 -6.094 -0.310 -0.623 0.00 0.00 +0.107 C ATOM 44 C LIG 1 -4.653 -0.914 -0.574 0.00 0.00 +0.086 C ATOM 45 C LIG 1 -4.723 -2.322 -1.181 0.00 0.00 +0.029 C ATOM 46 N LIG 1 -4.158 -0.958 0.826 0.00 0.00 -0.310 N ATOM 47 C LIG 1 -4.326 0.324 1.552 0.00 0.00 +0.122 C ATOM 48 C LIG 1 -5.774 0.850 1.447 0.00 0.00 +0.103 C BRANCH 42 50 ATOM 49 C LIG 1 -8.663 1.027 0.736 0.00 0.00 +0.024 C ATOM 50 C LIG 1 -7.538 1.603 -0.132 0.00 0.00 +0.057 C BRANCH 50 51 ATOM 51 C LIG 1 -7.419 3.098 0.086 0.00 0.00 +0.006 C ATOM 52 C LIG 1 -6.731 3.969 -0.940 0.00 0.00 +0.005 C ATOM 53 C LIG 1 -8.222 4.059 -0.761 0.00 0.00 +0.005 C ENDBRANCH 50 51 ENDBRANCH 42 50 ENDBRANCH 34 46 ENDBRANCH 30 40 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 9