REMARK Name = BDB022282 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.182 -0.104 -0.740 0.00 0.00 +0.042 A ATOM 2 C LIG 1 -0.782 0.233 -0.363 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -0.235 1.481 -0.720 0.00 0.00 +0.054 A ATOM 4 C LIG 1 1.102 1.749 -0.390 0.00 0.00 +0.028 A ATOM 5 C LIG 1 1.882 0.822 0.310 0.00 0.00 +0.025 A ATOM 6 C LIG 1 1.347 -0.395 0.718 0.00 0.00 +0.032 A ATOM 7 N LIG 1 -1.055 2.450 -1.380 0.00 0.00 -0.304 N ATOM 8 C LIG 1 -2.390 2.199 -1.649 0.00 0.00 +0.254 A ATOM 9 O LIG 1 -3.163 3.006 -2.163 0.00 0.00 -0.268 OA ATOM 10 C LIG 1 0.018 -0.673 0.371 0.00 0.00 +0.035 A ATOM 11 C LIG 1 -2.913 0.862 -1.310 0.00 0.00 +0.093 A ENDROOT BRANCH 1 12 ATOM 12 N LIG 1 -2.643 -1.389 -0.481 0.00 0.00 -0.334 N ATOM 13 H LIG 1 -1.919 -2.110 -0.534 0.00 0.00 +0.147 HD BRANCH 12 15 ATOM 14 C LIG 1 -4.961 -1.722 0.218 0.00 0.00 +0.036 C ATOM 15 C LIG 1 -3.935 -1.978 -0.883 0.00 0.00 +0.135 C BRANCH 15 16 ATOM 16 C LIG 1 -3.797 -3.487 -1.133 0.00 0.00 +0.149 A ATOM 17 N LIG 1 -4.845 -4.133 -1.687 0.00 0.00 -0.238 NA ATOM 18 C LIG 1 -4.691 -5.452 -1.906 0.00 0.00 +0.114 A ATOM 19 C LIG 1 -3.544 -6.145 -1.601 0.00 0.00 +0.039 A ATOM 20 C LIG 1 -2.530 -5.402 -1.047 0.00 0.00 +0.114 A ATOM 21 N LIG 1 -2.622 -4.080 -0.804 0.00 0.00 -0.238 NA ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 1 12 BRANCH 6 22 ATOM 22 N LIG 1 2.087 -1.375 1.410 0.00 0.00 -0.313 N ATOM 23 H LIG 1 1.493 -1.966 1.990 0.00 0.00 +0.152 HD BRANCH 22 24 ATOM 24 C LIG 1 3.475 -1.628 1.484 0.00 0.00 +0.054 A ATOM 25 C LIG 1 4.049 -2.214 2.631 0.00 0.00 +0.110 A ATOM 26 C LIG 1 5.429 -2.395 2.658 0.00 0.00 +0.149 A ATOM 27 CL LIG 1 6.262 -3.100 3.990 0.00 0.00 -0.061 Cl ATOM 28 N LIG 1 6.273 -2.046 1.661 0.00 0.00 -0.227 NA ATOM 29 CA LIG 1 5.694 -1.483 0.570 0.00 0.00 +0.151 A ATOM 30 C LIG 1 4.331 -1.259 0.439 0.00 0.00 +0.059 A BRANCH 25 31 ATOM 31 C LIG 1 3.241 -2.616 3.738 0.00 0.00 +0.104 C ATOM 32 N LIG 1 2.547 -2.949 4.606 0.00 0.00 -0.191 NA ENDBRANCH 25 31 BRANCH 29 33 ATOM 33 C LIG 1 6.628 -1.101 -0.527 0.00 0.00 +0.355 C ATOM 34 O LIG 1 6.290 -0.576 -1.572 0.00 0.00 -0.243 OA BRANCH 33 35 ATOM 35 OXT LIG 1 7.904 -1.413 -0.200 0.00 0.00 -0.476 OA ATOM 36 HXT LIG 1 7.931 -1.823 0.696 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 29 33 ENDBRANCH 22 24 ENDBRANCH 6 22 BRANCH 7 37 ATOM 37 C LIG 1 -0.531 3.765 -1.758 0.00 0.00 +0.160 C BRANCH 37 38 ATOM 38 C LIG 1 -0.363 4.733 -0.603 0.00 0.00 -0.028 A ATOM 39 C LIG 1 0.793 5.526 -0.516 0.00 0.00 +0.005 A ATOM 40 C LIG 1 0.954 6.439 0.527 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -0.044 6.583 1.489 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -1.206 5.819 1.403 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -1.368 4.905 0.360 0.00 0.00 +0.005 A ENDBRANCH 37 38 ENDBRANCH 7 37 TORSDOF 10