REMARK Name = BDB045046 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.020 -2.253 0.802 0.00 0.00 +0.172 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.980 -1.373 0.019 0.00 0.00 +0.236 C ATOM 3 N LIG 1 2.254 -1.893 -0.095 0.00 0.00 -0.312 N ATOM 4 H LIG 1 2.495 -2.725 0.436 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.675 -0.281 -0.457 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 3.326 -1.177 -0.763 0.00 0.00 +0.123 C BRANCH 6 7 ATOM 7 C LIG 1 3.766 0.092 -0.020 0.00 0.00 +0.135 C BRANCH 7 8 ATOM 8 N LIG 1 5.077 0.542 -0.454 0.00 0.00 -0.233 N ATOM 9 C LIG 1 6.249 0.131 0.122 0.00 0.00 +0.254 C ATOM 10 O LIG 1 6.418 -0.620 1.065 0.00 0.00 -0.270 OA ATOM 11 C LIG 1 7.328 0.748 -0.646 0.00 0.00 +0.049 A ATOM 12 C LIG 1 6.747 1.467 -1.676 0.00 0.00 +0.049 A ATOM 13 C LIG 1 7.505 2.162 -2.601 0.00 0.00 +0.014 A ATOM 14 C LIG 1 8.896 2.113 -2.453 0.00 0.00 +0.001 A ATOM 15 C LIG 1 9.489 1.379 -1.403 0.00 0.00 +0.001 A ATOM 16 C LIG 1 8.699 0.681 -0.482 0.00 0.00 +0.014 A ATOM 17 C LIG 1 5.298 1.307 -1.566 0.00 0.00 +0.254 C ATOM 18 O LIG 1 4.498 1.763 -2.361 0.00 0.00 -0.270 OA ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 N LIG 1 -1.378 -1.885 0.417 0.00 0.00 -0.346 N ATOM 20 H LIG 1 -1.508 -0.921 0.091 0.00 0.00 +0.163 HD BRANCH 19 21 ATOM 21 C LIG 1 -2.467 -2.660 0.602 0.00 0.00 +0.188 C ATOM 22 N LIG 1 -2.385 -3.860 1.060 0.00 0.00 -0.270 NA ATOM 23 H LIG 1 -3.301 -4.297 1.138 0.00 0.00 +0.190 HD BRANCH 21 25 ATOM 24 C LIG 1 -4.018 -0.901 -0.174 0.00 0.00 +0.224 C ATOM 25 N LIG 1 -3.712 -2.178 0.296 0.00 0.00 -0.256 N ATOM 26 H LIG 1 -4.478 -2.818 0.415 0.00 0.00 +0.158 HD ATOM 27 O LIG 1 -3.191 -0.004 -0.310 0.00 0.00 -0.275 OA BRANCH 24 28 ATOM 28 C LIG 1 -5.498 -0.756 -0.500 0.00 0.00 +0.131 C BRANCH 28 32 ATOM 29 C LIG 1 -6.722 3.213 -1.752 0.00 0.00 +0.161 A ATOM 30 C LIG 1 -7.069 2.721 -0.481 0.00 0.00 +0.162 A ATOM 31 C LIG 1 -6.687 1.435 -0.084 0.00 0.00 +0.053 A ATOM 32 C LIG 1 -5.919 0.627 -0.930 0.00 0.00 -0.035 A ATOM 33 C LIG 1 -5.552 1.126 -2.187 0.00 0.00 +0.008 A ATOM 34 C LIG 1 -5.953 2.403 -2.595 0.00 0.00 +0.049 A BRANCH 29 36 ATOM 35 C LIG 1 -6.779 4.998 -3.339 0.00 0.00 +0.277 C ATOM 36 O LIG 1 -7.193 4.454 -2.089 0.00 0.00 -0.491 OA ENDBRANCH 29 36 BRANCH 30 37 ATOM 37 O LIG 1 -7.837 3.411 0.426 0.00 0.00 -0.491 OA ATOM 38 C LIG 1 -7.247 4.661 0.797 0.00 0.00 +0.277 C ENDBRANCH 30 37 ENDBRANCH 28 32 ENDBRANCH 24 28 ENDBRANCH 21 25 ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 1 39 ATOM 39 C LIG 1 0.174 -2.055 2.317 0.00 0.00 +0.069 C BRANCH 39 40 ATOM 40 C LIG 1 1.387 -2.776 2.863 0.00 0.00 -0.045 A ATOM 41 C LIG 1 1.404 -4.176 2.929 0.00 0.00 +0.004 A ATOM 42 C LIG 1 2.538 -4.848 3.389 0.00 0.00 +0.000 A ATOM 43 C LIG 1 3.662 -4.127 3.787 0.00 0.00 +0.000 A ATOM 44 C LIG 1 3.652 -2.734 3.734 0.00 0.00 +0.000 A ATOM 45 C LIG 1 2.518 -2.059 3.279 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 13