REMARK Name = BDB000415 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.362 -2.333 0.056 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.776 -3.687 0.469 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 -2.744 -3.650 0.798 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -1.821 -4.295 -0.349 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.111 -2.409 -0.850 0.00 0.00 +0.025 C BRANCH 5 6 ATOM 6 C LIG 1 1.264 -2.463 -0.111 0.00 0.00 -0.003 C BRANCH 6 7 ATOM 7 C LIG 1 1.415 -3.692 0.838 0.00 0.00 -0.014 C ATOM 8 C LIG 1 1.485 -5.038 0.111 0.00 0.00 +0.007 C ATOM 9 C LIG 1 2.597 -3.571 1.807 0.00 0.00 +0.007 C ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C LIG 1 2.372 -2.336 -1.197 0.00 0.00 +0.039 C BRANCH 10 11 ATOM 11 C LIG 1 3.751 -1.942 -0.724 0.00 0.00 -0.043 A ATOM 12 C LIG 1 3.962 -0.739 -0.034 0.00 0.00 +0.053 A ATOM 13 C LIG 1 5.246 -0.368 0.388 0.00 0.00 +0.162 A ATOM 14 C LIG 1 6.341 -1.208 0.112 0.00 0.00 +0.162 A ATOM 15 C LIG 1 6.134 -2.397 -0.593 0.00 0.00 +0.049 A ATOM 16 C LIG 1 4.851 -2.757 -1.012 0.00 0.00 +0.007 A BRANCH 14 17 ATOM 17 O LIG 1 7.564 -0.772 0.560 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 8.688 -1.605 0.320 0.00 0.00 +0.277 C ENDBRANCH 14 17 BRANCH 13 19 ATOM 19 O LIG 1 5.532 0.780 1.085 0.00 0.00 -0.488 OA BRANCH 19 20 ATOM 20 C LIG 1 4.506 1.759 1.209 0.00 0.00 +0.231 C BRANCH 20 21 ATOM 21 C LIG 1 5.080 2.992 1.899 0.00 0.00 +0.069 C BRANCH 21 22 ATOM 22 C LIG 1 6.241 3.602 1.118 0.00 0.00 +0.163 C BRANCH 22 23 ATOM 23 O LIG 1 6.715 4.788 1.762 0.00 0.00 -0.383 OA ATOM 24 C LIG 1 5.997 5.954 1.381 0.00 0.00 +0.193 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 25 ATOM 25 C LIG 1 -2.575 -1.627 -0.635 0.00 0.00 +0.132 C BRANCH 25 26 ATOM 26 O LIG 1 -3.743 -1.835 0.180 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -3.475 -1.658 1.103 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -2.378 -0.112 -0.806 0.00 0.00 +0.046 C BRANCH 28 29 ATOM 29 C LIG 1 -3.412 0.673 -1.657 0.00 0.00 +0.080 C BRANCH 29 32 ATOM 30 N LIG 1 -5.329 0.269 -0.164 0.00 0.00 -0.315 N ATOM 31 H LIG 1 -5.003 -0.698 -0.165 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 -4.608 1.202 -0.859 0.00 0.00 +0.216 C ATOM 33 O LIG 1 -4.895 2.397 -0.870 0.00 0.00 -0.276 OA BRANCH 30 34 ATOM 34 C LIG 1 -6.532 0.575 0.585 0.00 0.00 +0.104 C BRANCH 34 35 ATOM 35 C LIG 1 -6.244 0.839 2.065 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 -5.643 2.219 2.333 0.00 0.00 +0.097 C BRANCH 36 40 ATOM 37 C LIG 1 -4.768 4.998 1.870 0.00 0.00 +0.128 C ATOM 38 N LIG 1 -6.151 4.619 2.023 0.00 0.00 -0.318 N ATOM 39 H LIG 1 -6.862 5.291 1.761 0.00 0.00 +0.148 HD ATOM 40 C LIG 1 -6.633 3.342 2.078 0.00 0.00 +0.213 C ATOM 41 O LIG 1 -7.845 3.154 1.982 0.00 0.00 -0.276 OA ENDBRANCH 36 40 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 29 32 BRANCH 29 42 ATOM 42 C LIG 1 -3.790 0.035 -3.022 0.00 0.00 -0.005 C ATOM 43 C LIG 1 -4.974 -0.936 -3.002 0.00 0.00 +0.008 C ATOM 44 C LIG 1 -4.088 1.133 -4.056 0.00 0.00 +0.008 C ENDBRANCH 29 42 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 22