REMARK Name = BDB043677 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.392 5.148 0.834 0.00 0.00 +0.167 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.019 4.360 2.809 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.078 4.387 3.822 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.084 5.025 2.351 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.731 5.638 3.211 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.188 3.860 2.086 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.477 4.497 2.651 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 3.605 6.010 2.379 0.00 0.00 -0.015 C ATOM 9 C LIG 1 4.789 6.569 3.174 0.00 0.00 +0.007 C ATOM 10 C LIG 1 3.804 6.323 0.894 0.00 0.00 +0.007 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 11 ATOM 11 C LIG 1 2.229 2.308 2.105 0.00 0.00 +0.135 C BRANCH 11 12 ATOM 12 O LIG 1 3.229 1.844 1.186 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 2.804 1.164 0.631 0.00 0.00 +0.210 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 2.486 1.682 3.492 0.00 0.00 +0.046 C BRANCH 14 15 ATOM 15 C LIG 1 2.498 0.136 3.457 0.00 0.00 +0.080 C BRANCH 15 18 ATOM 16 N LIG 1 1.286 -1.643 2.324 0.00 0.00 -0.304 N ATOM 17 H LIG 1 2.247 -1.968 2.176 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 1.171 -0.412 2.920 0.00 0.00 +0.217 C ATOM 19 O LIG 1 0.122 0.208 3.050 0.00 0.00 -0.275 OA BRANCH 16 20 ATOM 20 C LIG 1 0.296 -2.293 1.442 0.00 0.00 +0.162 C BRANCH 20 21 ATOM 21 C LIG 1 0.787 -2.013 -0.010 0.00 0.00 +0.234 C ATOM 22 N LIG 1 1.818 -2.870 -0.378 0.00 0.00 -0.308 N ATOM 23 H LIG 1 2.299 -3.292 0.419 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 0.437 -1.070 -0.716 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 2.736 -2.529 -1.439 0.00 0.00 +0.161 C BRANCH 25 26 ATOM 26 C LIG 1 3.847 -1.599 -1.026 0.00 0.00 +0.079 A ATOM 27 N LIG 1 4.312 -1.609 0.293 0.00 0.00 -0.142 N ATOM 28 O LIG 1 3.785 -2.354 1.198 0.00 0.00 -0.164 OA ATOM 29 C LIG 1 5.362 -0.769 0.642 0.00 0.00 +0.133 A ATOM 30 C LIG 1 5.958 0.083 -0.283 0.00 0.00 +0.021 A ATOM 31 C LIG 1 5.511 0.075 -1.598 0.00 0.00 +0.003 A ATOM 32 C LIG 1 4.471 -0.767 -1.976 0.00 0.00 +0.026 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 20 21 BRANCH 20 33 ATOM 33 C LIG 1 -1.208 -2.053 1.740 0.00 0.00 +0.015 C ATOM 34 C LIG 1 -1.822 -0.831 1.049 0.00 0.00 +0.010 C BRANCH 33 36 ATOM 35 C LIG 1 -3.494 -3.238 1.730 0.00 0.00 +0.004 C ATOM 36 C LIG 1 -2.014 -3.320 1.372 0.00 0.00 +0.002 C ENDBRANCH 33 36 ENDBRANCH 20 33 ENDBRANCH 16 20 ENDBRANCH 15 18 BRANCH 15 37 ATOM 37 C LIG 1 2.848 -0.543 4.808 0.00 0.00 -0.005 C ATOM 38 C LIG 1 1.925 -0.130 5.959 0.00 0.00 +0.008 C ATOM 39 C LIG 1 4.309 -0.294 5.203 0.00 0.00 +0.008 C ENDBRANCH 15 37 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 6 11 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 40 ATOM 40 N LIG 1 -0.185 3.917 0.031 0.00 0.00 -0.291 N ATOM 41 C LIG 1 0.430 4.047 -1.221 0.00 0.00 +0.237 C ATOM 42 O LIG 1 0.954 5.120 -1.548 0.00 0.00 -0.274 OA ATOM 43 C LIG 1 -0.935 2.736 0.422 0.00 0.00 +0.133 C BRANCH 41 44 ATOM 44 C LIG 1 0.605 2.782 -2.120 0.00 0.00 +0.163 C BRANCH 44 45 ATOM 45 N LIG 1 -0.632 2.043 -2.361 0.00 0.00 -0.304 N ATOM 46 H LIG 1 -0.654 1.069 -2.078 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 -1.641 2.509 -3.173 0.00 0.00 +0.214 C ATOM 48 O LIG 1 -1.637 3.615 -3.701 0.00 0.00 -0.276 OA BRANCH 47 49 ATOM 49 C LIG 1 -2.795 1.547 -3.327 0.00 0.00 +0.096 C BRANCH 49 50 ATOM 50 C LIG 1 -2.422 0.295 -4.128 0.00 0.00 +0.009 C BRANCH 50 51 ATOM 51 C LIG 1 -3.594 -0.686 -4.231 0.00 0.00 +0.000 C BRANCH 51 52 ATOM 52 C LIG 1 -3.836 -1.472 -2.932 0.00 0.00 +0.000 C BRANCH 52 53 ATOM 53 C LIG 1 -3.149 -2.844 -2.910 0.00 0.00 +0.009 C BRANCH 53 54 ATOM 54 C LIG 1 -3.893 -3.871 -3.761 0.00 0.00 +0.096 C BRANCH 54 55 ATOM 55 C LIG 1 -3.408 -5.288 -3.493 0.00 0.00 +0.215 C ATOM 56 N LIG 1 -3.814 -5.920 -2.324 0.00 0.00 -0.303 N ATOM 57 C LIG 1 -4.870 -5.424 -1.442 0.00 0.00 +0.132 C ATOM 58 O LIG 1 -2.642 -5.833 -4.292 0.00 0.00 -0.276 OA BRANCH 56 59 ATOM 59 C LIG 1 -3.409 -7.314 -2.105 0.00 0.00 +0.132 C BRANCH 59 60 ATOM 60 C LIG 1 -1.912 -7.588 -2.038 0.00 0.00 +0.216 C BRANCH 60 61 ATOM 61 S LIG 1 -1.109 -6.771 -0.675 0.00 0.00 +0.081 S ATOM 62 O LIG 1 0.257 -7.236 -0.593 0.00 0.00 -0.147 OA ATOM 63 O LIG 1 -1.986 -6.747 0.472 0.00 0.00 -0.147 OA BRANCH 61 64 ATOM 64 O LIG 1 -1.005 -5.278 -1.287 0.00 0.00 -0.254 OA ATOM 65 H LIG 1 -0.132 -5.181 -1.726 0.00 0.00 +0.244 HD ENDBRANCH 61 64 ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 56 59 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 47 49 ENDBRANCH 44 45 BRANCH 44 66 ATOM 66 C LIG 1 1.381 3.142 -3.411 0.00 0.00 +0.067 C BRANCH 66 67 ATOM 67 C LIG 1 1.608 2.038 -4.430 0.00 0.00 -0.045 A ATOM 68 C LIG 1 1.716 0.683 -4.090 0.00 0.00 +0.004 A ATOM 69 C LIG 1 1.936 -0.279 -5.083 0.00 0.00 +0.000 A ATOM 70 C LIG 1 2.065 0.098 -6.418 0.00 0.00 +0.000 A ATOM 71 C LIG 1 1.976 1.442 -6.765 0.00 0.00 +0.000 A ATOM 72 C LIG 1 1.755 2.406 -5.776 0.00 0.00 +0.004 A ENDBRANCH 66 67 ENDBRANCH 44 66 ENDBRANCH 41 44 ENDBRANCH 1 40 BRANCH 1 73 ATOM 73 C LIG 1 -1.736 5.851 0.549 0.00 0.00 +0.089 C BRANCH 73 74 ATOM 74 C LIG 1 -2.972 5.130 0.986 0.00 0.00 +0.061 A ATOM 75 N LIG 1 -3.721 4.398 0.090 0.00 0.00 -0.241 NA ATOM 76 C LIG 1 -4.726 3.905 0.780 0.00 0.00 +0.196 A ATOM 77 N LIG 1 -4.677 4.299 2.083 0.00 0.00 -0.351 N ATOM 78 H LIG 1 -5.328 4.034 2.811 0.00 0.00 +0.166 HD ATOM 79 C LIG 1 -3.578 5.098 2.229 0.00 0.00 +0.107 A ENDBRANCH 73 74 ENDBRANCH 1 73 TORSDOF 34