REMARK Name = BDB029045 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.935 -0.314 -2.390 0.00 0.00 -0.322 N ATOM 2 C LIG 1 2.741 -1.252 -1.803 0.00 0.00 +0.149 A ATOM 3 C LIG 1 3.857 -0.608 -1.316 0.00 0.00 +0.091 A ATOM 4 C LIG 1 4.873 -1.391 -0.651 0.00 0.00 +0.263 A ATOM 5 N LIG 1 4.538 -2.749 -0.567 0.00 0.00 -0.302 N ATOM 6 C LIG 1 3.368 -3.256 -1.117 0.00 0.00 +0.204 A ATOM 7 C LIG 1 5.478 -3.634 0.086 0.00 0.00 +0.153 C ATOM 8 O LIG 1 5.918 -0.911 -0.226 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 3.727 0.770 -1.614 0.00 0.00 +0.014 A ATOM 10 N LIG 1 2.448 -2.572 -1.733 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 2.526 0.924 -2.284 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 4.621 1.869 -1.341 0.00 0.00 -0.012 A ATOM 13 C LIG 1 4.513 2.583 -0.139 0.00 0.00 +0.025 A ATOM 14 C LIG 1 5.385 3.648 0.148 0.00 0.00 +0.081 A ATOM 15 C LIG 1 6.364 3.986 -0.793 0.00 0.00 +0.164 A ATOM 16 C LIG 1 6.462 3.262 -1.984 0.00 0.00 +0.166 A ATOM 17 F LIG 1 7.410 3.601 -2.872 0.00 0.00 -0.202 F ATOM 18 C LIG 1 5.605 2.210 -2.268 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 5.206 4.335 1.459 0.00 0.00 +0.245 C ATOM 20 O LIG 1 4.367 3.965 2.273 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 6.010 5.400 1.733 0.00 0.00 -0.325 N ATOM 22 H LIG 1 6.722 5.703 1.077 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 5.928 5.854 2.630 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 7.252 5.014 -0.588 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 7.864 5.013 -1.353 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 0.674 -0.590 -3.052 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 -0.490 -1.921 -1.390 0.00 0.00 -0.283 N ATOM 28 H LIG 1 0.327 -2.525 -1.515 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.471 -0.713 -2.067 0.00 0.00 +0.237 C ATOM 30 O LIG 1 -1.292 0.194 -1.948 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 -3.516 -2.160 0.818 0.00 0.00 +0.123 A ATOM 32 N LIG 1 -3.333 -3.379 1.370 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 -2.231 -4.084 1.028 0.00 0.00 +0.134 A ATOM 34 C LIG 1 -1.272 -3.636 0.138 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 0.082 -4.643 -0.213 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 -1.454 -2.385 -0.456 0.00 0.00 +0.057 A ATOM 37 C LIG 1 -2.599 -1.658 -0.112 0.00 0.00 +0.068 A BRANCH 31 43 ATOM 38 C LIG 1 -6.313 2.598 1.311 0.00 0.00 +0.105 C ATOM 39 N LIG 1 -6.795 1.334 1.835 0.00 0.00 -0.301 NA ATOM 40 C LIG 1 -5.740 0.399 2.241 0.00 0.00 +0.078 C ATOM 41 C LIG 1 -6.529 -0.890 2.452 0.00 0.00 +0.026 C ATOM 42 C LIG 1 -5.517 -1.998 2.197 0.00 0.00 +0.111 C ATOM 43 N LIG 1 -4.654 -1.451 1.157 0.00 0.00 -0.313 N ATOM 44 C LIG 1 -7.677 -0.813 1.441 0.00 0.00 +0.022 C ATOM 45 C LIG 1 -4.629 0.012 1.225 0.00 0.00 +0.125 C ATOM 46 C LIG 1 -7.636 0.606 0.886 0.00 0.00 +0.085 C ENDBRANCH 31 43 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7