REMARK Name = BDB043880 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.402 -0.790 1.221 0.00 0.00 +0.077 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.843 -1.572 1.767 0.00 0.00 -0.310 N ATOM 3 H LIG 1 1.421 -1.791 2.663 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.100 -0.786 0.910 0.00 0.00 +0.216 C ATOM 5 O LIG 1 1.593 -0.161 -0.024 0.00 0.00 -0.276 OA BRANCH 2 6 ATOM 6 C LIG 1 3.309 -1.630 1.741 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.860 -2.177 0.406 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 3.186 -3.466 -0.120 0.00 0.00 -0.009 C ATOM 9 C LIG 1 3.208 -4.598 0.925 0.00 0.00 +0.003 C ATOM 10 C LIG 1 3.071 -5.970 0.275 0.00 0.00 +0.000 C ATOM 11 C LIG 1 4.237 -6.265 -0.668 0.00 0.00 +0.000 C ATOM 12 C LIG 1 4.855 -5.007 -1.282 0.00 0.00 +0.000 C ATOM 13 C LIG 1 3.822 -3.900 -1.460 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.907 -0.253 2.156 0.00 0.00 +0.139 C BRANCH 14 15 ATOM 15 O LIG 1 3.452 0.021 3.497 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 3.691 0.946 3.694 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 5.449 -0.219 2.133 0.00 0.00 +0.073 C BRANCH 17 19 ATOM 18 C LIG 1 6.877 1.323 3.514 0.00 0.00 +0.017 C ATOM 19 C LIG 1 6.016 1.130 2.502 0.00 0.00 +0.010 C BRANCH 19 20 ATOM 20 C LIG 1 5.554 2.350 1.775 0.00 0.00 +0.240 C ATOM 21 N LIG 1 5.463 2.190 0.417 0.00 0.00 -0.311 N ATOM 22 H LIG 1 5.820 1.349 -0.012 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 5.275 3.379 2.381 0.00 0.00 -0.271 OA BRANCH 21 24 ATOM 24 C LIG 1 4.993 3.240 -0.467 0.00 0.00 +0.107 C BRANCH 24 25 ATOM 25 C LIG 1 3.713 2.829 -1.216 0.00 0.00 -0.000 C ATOM 26 C LIG 1 3.170 4.016 -2.013 0.00 0.00 +0.009 C ATOM 27 C LIG 1 3.954 1.643 -2.154 0.00 0.00 +0.009 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 28 ATOM 28 C LIG 1 -0.970 -2.204 0.966 0.00 0.00 +0.013 C BRANCH 28 29 ATOM 29 C LIG 1 -1.066 -2.592 -0.515 0.00 0.00 +0.001 C BRANCH 29 30 ATOM 30 C LIG 1 -1.424 -4.072 -0.674 0.00 0.00 -0.000 C BRANCH 30 31 ATOM 31 C LIG 1 -1.545 -4.507 -2.135 0.00 0.00 -0.003 C ATOM 32 C LIG 1 -0.218 -4.496 -2.882 0.00 0.00 +0.004 C ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 1 28 BRANCH 1 33 ATOM 33 C LIG 1 -1.093 0.372 0.468 0.00 0.00 +0.046 C BRANCH 33 34 ATOM 34 C LIG 1 -2.481 0.758 1.009 0.00 0.00 +0.136 C BRANCH 34 35 ATOM 35 O LIG 1 -3.326 -0.392 0.943 0.00 0.00 -0.390 OA ATOM 36 H LIG 1 -3.958 -0.281 0.199 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 -3.116 1.974 0.255 0.00 0.00 +0.109 C BRANCH 37 38 ATOM 38 N LIG 1 -4.471 2.235 0.751 0.00 0.00 -0.275 N ATOM 39 H LIG 1 -4.650 3.000 1.386 0.00 0.00 +0.152 HD ATOM 40 C LIG 1 -5.565 1.541 0.341 0.00 0.00 +0.401 C ATOM 41 O LIG 1 -5.523 0.593 -0.427 0.00 0.00 -0.226 OA BRANCH 40 42 ATOM 42 O LIG 1 -6.664 2.064 0.925 0.00 0.00 -0.445 OA BRANCH 42 43 ATOM 43 C LIG 1 -7.981 1.523 0.643 0.00 0.00 +0.107 C ATOM 44 C LIG 1 -8.344 1.712 -0.834 0.00 0.00 +0.055 C ATOM 45 C LIG 1 -8.940 2.368 1.496 0.00 0.00 +0.055 C ATOM 46 C LIG 1 -8.094 0.059 1.083 0.00 0.00 +0.055 C ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 37 38 BRANCH 37 47 ATOM 47 C LIG 1 -2.248 3.249 0.363 0.00 0.00 +0.060 C BRANCH 47 48 ATOM 48 C LIG 1 -2.867 4.471 -0.282 0.00 0.00 -0.046 A ATOM 49 C LIG 1 -3.270 5.561 0.502 0.00 0.00 +0.004 A ATOM 50 C LIG 1 -3.852 6.682 -0.093 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -4.031 6.726 -1.474 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -3.630 5.650 -2.263 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -3.047 4.528 -1.671 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 37 47 ENDBRANCH 34 37 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 24