REMARK Name = BDB044500 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.661 0.087 0.747 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.517 -0.860 1.087 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.691 0.253 -0.153 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -2.106 1.350 -0.532 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.264 -1.062 -0.703 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -3.655 -0.804 -1.076 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.878 0.167 -1.284 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.681 -1.581 -0.574 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -4.476 -2.655 -0.005 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -6.101 -1.079 -0.903 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -6.128 0.381 -0.854 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -5.954 0.949 -1.675 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -6.466 1.058 0.278 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -6.773 0.550 1.345 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -6.421 2.382 0.023 0.00 0.00 -0.446 OA BRANCH 15 16 ATOM 16 C LIG 1 -6.807 3.190 1.137 0.00 0.00 +0.269 C BRANCH 16 17 ATOM 17 C LIG 1 -6.637 4.632 0.737 0.00 0.00 -0.010 A ATOM 18 C LIG 1 -7.611 5.270 -0.047 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -7.438 6.594 -0.450 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.287 7.291 -0.081 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -5.311 6.665 0.693 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.482 5.341 1.097 0.00 0.00 +0.007 A ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 23 ATOM 23 C LIG 1 -6.527 -1.612 -2.278 0.00 0.00 +0.067 C BRANCH 23 24 ATOM 24 C LIG 1 -7.988 -1.341 -2.565 0.00 0.00 -0.045 A ATOM 25 C LIG 1 -8.373 -0.305 -3.428 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -9.725 -0.028 -3.647 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -10.707 -0.785 -3.011 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -10.337 -1.821 -2.156 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -8.985 -2.097 -1.933 0.00 0.00 +0.004 A ENDBRANCH 23 24 ENDBRANCH 10 23 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 30 ATOM 30 C LIG 1 -1.439 -1.530 -1.906 0.00 0.00 +0.069 C BRANCH 30 31 ATOM 31 C LIG 1 -0.125 -2.154 -1.534 0.00 0.00 -0.020 A ATOM 32 C LIG 1 0.057 -3.409 -0.870 0.00 0.00 +0.003 A ATOM 33 C LIG 1 1.428 -3.633 -0.768 0.00 0.00 +0.047 A ATOM 34 C LIG 1 1.963 -4.792 -0.196 0.00 0.00 +0.026 A ATOM 35 C LIG 1 1.069 -5.742 0.307 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -0.307 -5.544 0.231 0.00 0.00 +0.001 A ATOM 37 N LIG 1 2.064 -2.558 -1.345 0.00 0.00 -0.360 N ATOM 38 H LIG 1 3.073 -2.473 -1.435 0.00 0.00 +0.165 HD ATOM 39 C LIG 1 -0.824 -4.385 -0.361 0.00 0.00 +0.010 A ATOM 40 C LIG 1 1.137 -1.651 -1.790 0.00 0.00 +0.087 A ENDBRANCH 30 31 ENDBRANCH 5 30 ENDBRANCH 3 5 BRANCH 1 41 ATOM 41 C LIG 1 -0.078 1.200 1.487 0.00 0.00 +0.102 C BRANCH 41 42 ATOM 42 C LIG 1 1.419 0.972 1.848 0.00 0.00 +0.143 C BRANCH 42 43 ATOM 43 O LIG 1 1.889 2.086 2.620 0.00 0.00 -0.389 OA ATOM 44 H LIG 1 2.789 1.864 2.934 0.00 0.00 +0.210 HD ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C LIG 1 1.757 -0.341 2.570 0.00 0.00 +0.129 C BRANCH 45 48 ATOM 46 N LIG 1 3.583 -1.905 2.124 0.00 0.00 -0.304 N ATOM 47 H LIG 1 2.867 -2.494 1.704 0.00 0.00 +0.149 HD ATOM 48 C LIG 1 3.243 -0.606 2.424 0.00 0.00 +0.216 C ATOM 49 O LIG 1 4.087 0.278 2.570 0.00 0.00 -0.276 OA BRANCH 46 50 ATOM 50 C LIG 1 4.970 -2.231 1.787 0.00 0.00 +0.156 C ATOM 51 C LIG 1 5.242 -3.716 1.966 0.00 0.00 +0.038 C BRANCH 50 54 ATOM 52 N LIG 1 5.602 -0.484 0.200 0.00 0.00 -0.308 N ATOM 53 H LIG 1 5.479 0.071 1.049 0.00 0.00 +0.149 HD ATOM 54 C LIG 1 5.181 -1.792 0.319 0.00 0.00 +0.233 C ATOM 55 O LIG 1 4.877 -2.502 -0.633 0.00 0.00 -0.274 OA BRANCH 52 56 ATOM 56 C LIG 1 5.631 0.247 -1.063 0.00 0.00 +0.102 C BRANCH 56 57 ATOM 57 C LIG 1 6.539 -0.390 -2.164 0.00 0.00 +0.145 C BRANCH 57 58 ATOM 58 O LIG 1 6.474 0.419 -3.345 0.00 0.00 -0.389 OA ATOM 59 H LIG 1 5.771 0.052 -3.912 0.00 0.00 +0.210 HD ENDBRANCH 57 58 BRANCH 57 60 ATOM 60 C LIG 1 8.007 -0.551 -1.772 0.00 0.00 +0.153 C BRANCH 60 61 ATOM 61 C LIG 1 8.720 -1.504 -2.707 0.00 0.00 +0.309 C ATOM 62 O LIG 1 8.196 -2.195 -3.569 0.00 0.00 -0.251 OA BRANCH 61 64 ATOM 63 C LIG 1 10.836 -2.354 -3.259 0.00 0.00 +0.280 C ATOM 64 O LIG 1 10.055 -1.495 -2.425 0.00 0.00 -0.468 OA ENDBRANCH 61 64 ENDBRANCH 60 61 ENDBRANCH 57 60 ENDBRANCH 56 57 BRANCH 56 65 ATOM 65 C LIG 1 5.861 1.765 -0.830 0.00 0.00 +0.028 C BRANCH 65 66 ATOM 66 C LIG 1 7.103 2.169 0.007 0.00 0.00 -0.015 C ATOM 67 C LIG 1 6.707 2.595 1.428 0.00 0.00 +0.007 C ATOM 68 C LIG 1 7.844 3.335 -0.658 0.00 0.00 +0.007 C ENDBRANCH 65 66 ENDBRANCH 56 65 ENDBRANCH 52 56 ENDBRANCH 50 54 ENDBRANCH 46 50 ENDBRANCH 45 48 ENDBRANCH 42 45 ENDBRANCH 41 42 BRANCH 41 69 ATOM 69 C LIG 1 -1.001 1.714 2.617 0.00 0.00 +0.028 C BRANCH 69 70 ATOM 70 C LIG 1 -1.166 0.878 3.902 0.00 0.00 -0.015 C ATOM 71 C LIG 1 -1.769 -0.506 3.659 0.00 0.00 +0.007 C ATOM 72 C LIG 1 -2.055 1.645 4.892 0.00 0.00 +0.007 C ENDBRANCH 69 70 ENDBRANCH 41 69 ENDBRANCH 1 41 TORSDOF 28