REMARK Name = BDB050106 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.330 -3.671 -2.912 0.00 0.00 +0.109 C ATOM 2 C LIG 1 -4.139 -4.345 -1.575 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -4.007 -3.525 -0.465 0.00 0.00 -0.298 N ATOM 4 C LIG 1 -4.313 -2.085 -0.467 0.00 0.00 +0.131 C ATOM 5 C LIG 1 -3.511 -1.314 0.616 0.00 0.00 +0.107 C ATOM 6 N LIG 1 -3.787 -1.903 1.956 0.00 0.00 -0.303 NA ATOM 7 H LIG 1 -3.283 -1.366 2.660 0.00 0.00 +0.123 HD ATOM 8 C LIG 1 -3.279 -3.297 1.947 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -1.734 -3.301 1.805 0.00 0.00 +0.056 C ATOM 10 C LIG 1 -1.201 -2.275 0.822 0.00 0.00 -0.029 C ATOM 11 C LIG 1 -2.030 -1.339 0.304 0.00 0.00 +0.037 C ATOM 12 C LIG 1 -3.975 -4.155 0.857 0.00 0.00 +0.126 C ATOM 13 O LIG 1 -4.086 -5.572 -1.503 0.00 0.00 -0.276 OA ENDROOT BRANCH 10 14 ATOM 14 C LIG 1 0.234 -2.367 0.490 0.00 0.00 -0.021 A ATOM 15 C LIG 1 0.652 -2.556 -0.832 0.00 0.00 +0.008 A ATOM 16 C LIG 1 2.011 -2.555 -1.152 0.00 0.00 +0.004 A ATOM 17 C LIG 1 2.977 -2.368 -0.155 0.00 0.00 -0.047 A ATOM 18 C LIG 1 2.561 -2.226 1.174 0.00 0.00 +0.004 A ATOM 19 C LIG 1 1.201 -2.231 1.494 0.00 0.00 +0.008 A BRANCH 17 20 ATOM 20 C LIG 1 4.441 -2.285 -0.510 0.00 0.00 +0.038 C BRANCH 20 21 ATOM 21 C LIG 1 4.794 -1.056 -1.352 0.00 0.00 +0.046 C BRANCH 21 22 ATOM 22 C LIG 1 4.471 0.267 -0.656 0.00 0.00 +0.229 C BRANCH 22 23 ATOM 23 O LIG 1 4.933 1.325 -1.498 0.00 0.00 -0.490 OA BRANCH 23 24 ATOM 24 C LIG 1 4.472 2.586 -1.235 0.00 0.00 +0.139 A ATOM 25 C LIG 1 4.623 3.550 -2.247 0.00 0.00 +0.083 A ATOM 26 CL LIG 1 5.332 3.152 -3.773 0.00 0.00 -0.080 Cl ATOM 27 C LIG 1 4.189 4.863 -2.052 0.00 0.00 +0.023 A ATOM 28 C LIG 1 3.608 5.231 -0.840 0.00 0.00 +0.002 A ATOM 29 C LIG 1 3.467 4.287 0.176 0.00 0.00 +0.004 A ATOM 30 C LIG 1 3.901 2.972 -0.017 0.00 0.00 +0.047 A ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 10 14 BRANCH 11 31 ATOM 31 C LIG 1 -1.584 -0.327 -0.695 0.00 0.00 +0.245 C ATOM 32 N LIG 1 -0.793 0.736 -0.266 0.00 0.00 -0.290 N ATOM 33 O LIG 1 -1.950 -0.482 -1.860 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -0.049 1.468 -1.279 0.00 0.00 +0.077 C ATOM 35 C LIG 1 0.003 2.971 -1.352 0.00 0.00 +0.024 C ATOM 36 C LIG 1 -0.746 2.203 -2.395 0.00 0.00 +0.024 C ENDBRANCH 32 34 BRANCH 32 37 ATOM 37 C LIG 1 -0.357 0.947 1.126 0.00 0.00 +0.145 C BRANCH 37 38 ATOM 38 C LIG 1 -0.882 2.222 1.759 0.00 0.00 -0.010 A ATOM 39 C LIG 1 -0.107 2.987 2.657 0.00 0.00 +0.064 A ATOM 40 CL LIG 1 1.496 2.471 3.084 0.00 0.00 -0.082 Cl ATOM 41 C LIG 1 -0.640 4.158 3.227 0.00 0.00 +0.060 A ATOM 42 CL LIG 1 0.256 5.152 4.325 0.00 0.00 -0.082 Cl ATOM 43 C LIG 1 -1.942 4.559 2.924 0.00 0.00 +0.021 A ATOM 44 C LIG 1 -2.727 3.791 2.070 0.00 0.00 +0.002 A ATOM 45 C LIG 1 -2.205 2.630 1.501 0.00 0.00 +0.007 A ENDBRANCH 37 38 ENDBRANCH 32 37 ENDBRANCH 11 31 TORSDOF 10