REMARK Name = BDB049139 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.151 0.173 0.294 0.00 0.00 +0.158 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.921 -0.748 -0.268 0.00 0.00 +0.016 A ATOM 3 C LIG 1 -2.221 -1.012 0.313 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -2.885 -1.903 -0.527 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -4.186 -2.366 -0.284 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -4.829 -1.907 0.866 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.199 -1.030 1.740 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -6.428 -2.446 1.208 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -2.026 -2.209 -1.548 0.00 0.00 -0.349 N ATOM 10 H LIG 1 -2.225 -2.862 -2.295 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -2.897 -0.581 1.478 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -0.829 -1.540 -1.419 0.00 0.00 +0.130 A BRANCH 12 13 ATOM 13 C LIG 1 0.213 -1.772 -2.384 0.00 0.00 +0.354 C ATOM 14 O LIG 1 0.178 -2.574 -3.304 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 1.280 -0.971 -2.217 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 1.902 -1.291 -2.904 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 -0.401 1.449 0.862 0.00 0.00 +0.178 A ATOM 18 N LIG 1 -1.200 2.379 0.202 0.00 0.00 -0.195 N ATOM 19 N LIG 1 -1.677 3.239 1.140 0.00 0.00 -0.039 NA ATOM 20 N LIG 1 -1.101 2.914 2.282 0.00 0.00 -0.023 NA ATOM 21 N LIG 1 -0.316 1.814 2.134 0.00 0.00 -0.111 NA BRANCH 18 22 ATOM 22 C LIG 1 -1.569 2.559 -1.161 0.00 0.00 +0.071 A ATOM 23 C LIG 1 -2.699 3.350 -1.453 0.00 0.00 +0.050 A ATOM 24 C LIG 1 -3.106 3.545 -2.775 0.00 0.00 +0.078 A ATOM 25 CL LIG 1 -4.501 4.498 -3.101 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 -2.383 2.969 -3.813 0.00 0.00 +0.142 A ATOM 27 F LIG 1 -2.752 3.143 -5.090 0.00 0.00 -0.204 F ATOM 28 C LIG 1 -1.251 2.208 -3.543 0.00 0.00 +0.042 A ATOM 29 C LIG 1 -0.838 2.008 -2.220 0.00 0.00 +0.031 A ENDBRANCH 18 22 ENDBRANCH 1 17 BRANCH 1 30 ATOM 30 N LIG 1 0.866 -0.642 1.295 0.00 0.00 -0.303 NA ATOM 31 H LIG 1 0.318 -0.634 2.157 0.00 0.00 +0.123 HD BRANCH 30 32 ATOM 32 C LIG 1 2.216 -0.149 1.567 0.00 0.00 +0.082 C BRANCH 32 33 ATOM 33 C LIG 1 2.872 -1.028 2.635 0.00 0.00 +0.015 C BRANCH 33 34 ATOM 34 C LIG 1 4.266 -0.544 3.047 0.00 0.00 +0.001 C BRANCH 34 36 ATOM 35 C LIG 1 5.558 -1.833 1.260 0.00 0.00 +0.004 C ATOM 36 C LIG 1 5.309 -0.489 1.928 0.00 0.00 -0.003 C ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 1 30 TORSDOF 10