REMARK Name = BDB000416 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.974 -0.123 -0.974 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.967 -0.644 -1.927 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 -2.331 -1.541 -1.605 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -2.773 -0.018 -1.935 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.401 -0.844 -1.085 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 0.228 -2.263 -1.136 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -0.406 -2.421 -1.862 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 1.163 -0.433 -2.362 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 2.638 -0.906 -2.345 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 3.413 -0.123 -1.278 0.00 0.00 +0.216 C ATOM 11 N LIG 1 4.584 -0.721 -0.868 0.00 0.00 -0.315 N ATOM 12 H LIG 1 4.691 -1.713 -1.042 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 3.030 0.954 -0.830 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 5.390 -0.117 0.172 0.00 0.00 +0.104 C BRANCH 14 15 ATOM 15 C LIG 1 6.769 -0.753 0.254 0.00 0.00 +0.028 C BRANCH 15 16 ATOM 16 C LIG 1 7.667 0.012 1.227 0.00 0.00 +0.097 C BRANCH 16 17 ATOM 17 C LIG 1 9.020 -0.655 1.417 0.00 0.00 +0.215 C ATOM 18 N LIG 1 9.947 0.023 2.203 0.00 0.00 -0.308 N ATOM 19 C LIG 1 11.237 -0.603 2.446 0.00 0.00 +0.131 C ATOM 20 C LIG 1 9.637 1.175 3.035 0.00 0.00 +0.131 C ATOM 21 O LIG 1 9.265 -1.746 0.899 0.00 0.00 -0.276 OA ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 22 ATOM 22 C LIG 1 3.273 -0.781 -3.758 0.00 0.00 -0.005 C ATOM 23 C LIG 1 3.486 0.666 -4.213 0.00 0.00 +0.008 C ATOM 24 C LIG 1 4.583 -1.563 -3.893 0.00 0.00 +0.008 C ENDBRANCH 9 22 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 25 ATOM 25 C LIG 1 -1.513 0.005 0.476 0.00 0.00 +0.025 C BRANCH 25 26 ATOM 26 C LIG 1 -2.556 -1.005 1.035 0.00 0.00 -0.003 C BRANCH 26 27 ATOM 27 C LIG 1 -2.059 -2.477 1.095 0.00 0.00 -0.014 C ATOM 28 C LIG 1 -3.204 -3.455 1.413 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -0.892 -2.706 2.056 0.00 0.00 +0.007 C ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 C LIG 1 -3.065 -0.510 2.424 0.00 0.00 +0.039 C BRANCH 30 35 ATOM 31 C LIG 1 -5.939 1.869 1.647 0.00 0.00 +0.162 A ATOM 32 C LIG 1 -5.464 3.097 2.123 0.00 0.00 +0.162 A ATOM 33 C LIG 1 -4.199 3.135 2.714 0.00 0.00 +0.049 A ATOM 34 C LIG 1 -3.429 1.968 2.820 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -3.910 0.743 2.341 0.00 0.00 -0.043 A ATOM 36 C LIG 1 -5.186 0.699 1.774 0.00 0.00 +0.053 A BRANCH 32 37 ATOM 37 O LIG 1 -6.291 4.175 1.952 0.00 0.00 -0.491 OA ATOM 38 C LIG 1 -5.893 5.401 2.552 0.00 0.00 +0.277 C ENDBRANCH 32 37 BRANCH 31 39 ATOM 39 O LIG 1 -7.183 1.767 1.080 0.00 0.00 -0.488 OA BRANCH 39 40 ATOM 40 C LIG 1 -7.111 1.987 -0.336 0.00 0.00 +0.231 C BRANCH 40 41 ATOM 41 C LIG 1 -8.007 0.953 -1.009 0.00 0.00 +0.069 C BRANCH 41 42 ATOM 42 C LIG 1 -7.920 1.039 -2.527 0.00 0.00 +0.163 C BRANCH 42 44 ATOM 43 C LIG 1 -8.540 -1.200 -3.079 0.00 0.00 +0.193 C ATOM 44 O LIG 1 -8.866 0.181 -3.166 0.00 0.00 -0.383 OA ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 31 39 ENDBRANCH 30 35 ENDBRANCH 26 30 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 22