REMARK Name = BDB064867 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.630 -1.461 1.266 0.00 0.00 +0.000 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.489 -0.634 0.136 0.00 0.00 +0.000 N ATOM 3 H LIG 1 -1.902 -1.570 0.355 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -0.140 -0.380 0.554 0.00 0.00 +0.000 C ATOM 5 O LIG 1 0.384 0.752 0.368 0.00 0.00 +0.000 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.277 0.315 -0.653 0.00 0.00 +0.000 C BRANCH 6 7 ATOM 7 B LIG 1 -3.756 0.417 -0.028 0.00 0.00 +0.000 B ATOM 8 O LIG 1 -4.924 0.159 -0.858 0.00 0.00 +0.000 OA ATOM 9 C LIG 1 -5.638 1.368 -0.769 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -5.067 2.142 0.503 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.112 2.363 1.671 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -7.506 1.736 1.372 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -8.014 2.179 -0.013 0.00 0.00 +0.000 C ATOM 14 C LIG 1 -9.534 1.902 -0.181 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -7.757 3.652 -0.428 0.00 0.00 +0.000 C ATOM 16 C LIG 1 -7.249 0.338 0.804 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -5.404 2.125 -2.099 0.00 0.00 +0.000 C ATOM 18 C LIG 1 -7.153 1.013 -0.581 0.00 0.00 +0.000 C ATOM 19 O LIG 1 -3.993 1.398 1.017 0.00 0.00 +0.000 OA ENDBRANCH 6 7 BRANCH 6 20 ATOM 20 C LIG 1 -2.247 -0.059 -2.153 0.00 0.00 +0.000 C BRANCH 20 22 ATOM 21 C LIG 1 -1.503 -2.465 -2.590 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -2.704 -1.511 -2.478 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -3.517 -1.545 -3.779 0.00 0.00 +0.000 C ENDBRANCH 20 22 ENDBRANCH 6 20 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 2.074 -1.225 1.161 0.00 0.00 +0.000 N ATOM 25 H LIG 1 2.569 -0.725 1.933 0.00 0.00 +0.000 HD ATOM 26 C LIG 1 2.831 -1.605 0.005 0.00 0.00 +0.000 C ATOM 27 O LIG 1 2.240 -1.866 -1.076 0.00 0.00 +0.000 OA BRANCH 26 28 ATOM 28 C LIG 1 4.306 -1.670 0.067 0.00 0.00 +0.000 A ATOM 29 C LIG 1 4.955 -2.163 1.214 0.00 0.00 +0.000 A ATOM 30 F LIG 1 4.243 -2.641 2.265 0.00 0.00 +0.000 F ATOM 31 C LIG 1 6.349 -2.209 1.266 0.00 0.00 +0.000 A ATOM 32 C LIG 1 7.109 -1.755 0.187 0.00 0.00 +0.000 A ATOM 33 C LIG 1 6.481 -1.249 -0.961 0.00 0.00 +0.000 A ATOM 34 C LIG 1 5.077 -1.236 -1.026 0.00 0.00 +0.000 A BRANCH 33 35 ATOM 35 C LIG 1 7.313 -0.723 -2.105 0.00 0.00 +0.000 C BRANCH 35 36 ATOM 36 C LIG 1 8.188 0.424 -1.652 0.00 0.00 +0.000 A ATOM 37 C LIG 1 7.683 1.708 -1.337 0.00 0.00 +0.000 A ATOM 38 C LIG 1 8.575 2.676 -0.813 0.00 0.00 +0.000 A ATOM 39 C LIG 1 8.095 3.955 -0.470 0.00 0.00 +0.000 A ATOM 40 C LIG 1 6.750 4.276 -0.655 0.00 0.00 +0.000 A ATOM 41 C LIG 1 5.873 3.333 -1.189 0.00 0.00 +0.000 A ATOM 42 C LIG 1 9.930 2.337 -0.653 0.00 0.00 +0.000 A ATOM 43 O LIG 1 10.756 3.170 -0.190 0.00 0.00 +0.000 OA ATOM 44 N LIG 1 10.357 1.096 -1.005 0.00 0.00 +0.000 N ATOM 45 H LIG 1 11.365 0.844 -0.892 0.00 0.00 +0.000 HD ATOM 46 C LIG 1 6.328 2.058 -1.526 0.00 0.00 +0.000 A ATOM 47 N LIG 1 9.514 0.177 -1.476 0.00 0.00 +0.000 NA ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 48 ATOM 48 C LIG 1 0.200 -1.525 2.744 0.00 0.00 +0.000 C BRANCH 48 49 ATOM 49 C LIG 1 0.877 -2.663 3.466 0.00 0.00 +0.000 A ATOM 50 C LIG 1 0.495 -3.991 3.208 0.00 0.00 +0.000 A ATOM 51 C LIG 1 1.137 -5.048 3.862 0.00 0.00 +0.000 A ATOM 52 C LIG 1 2.168 -4.788 4.769 0.00 0.00 +0.000 A ATOM 53 C LIG 1 2.550 -3.471 5.031 0.00 0.00 +0.000 A ATOM 54 C LIG 1 1.903 -2.411 4.389 0.00 0.00 +0.000 A ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 11