REMARK Name = BDB055075 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.028 1.951 -0.972 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.368 0.621 -0.434 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.768 -0.010 -1.123 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.876 0.397 0.831 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.120 1.316 1.611 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -0.934 -1.093 1.262 0.00 0.00 +0.165 C ATOM 7 N LIG 1 -1.356 -1.294 2.660 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -0.670 -1.750 3.251 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -2.545 -1.227 3.299 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -2.591 -1.718 4.436 0.00 0.00 -0.274 OA ATOM 11 C LIG 1 -3.802 -0.553 2.720 0.00 0.00 +0.163 C ATOM 12 N LIG 1 -4.939 -1.378 3.203 0.00 0.00 -0.302 N ATOM 13 H LIG 1 -4.572 -1.943 3.972 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 -5.536 -2.241 2.314 0.00 0.00 +0.234 C ATOM 15 O LIG 1 -5.188 -3.418 2.276 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -6.706 -1.646 1.484 0.00 0.00 +0.162 C ATOM 17 N LIG 1 -7.277 -2.653 0.581 0.00 0.00 -0.288 N ATOM 18 C LIG 1 -8.288 -3.444 1.265 0.00 0.00 +0.109 C ATOM 19 C LIG 1 -8.512 -2.750 2.604 0.00 0.00 +0.021 C ATOM 20 C LIG 1 -6.926 -2.956 -0.715 0.00 0.00 +0.236 C ATOM 21 O LIG 1 -7.332 -3.984 -1.266 0.00 0.00 -0.274 OA ATOM 22 C LIG 1 -6.172 -1.928 -1.527 0.00 0.00 +0.218 C ATOM 23 N LIG 1 -4.792 -1.687 -1.164 0.00 0.00 -0.328 N ATOM 24 C LIG 1 -4.136 -0.519 -1.438 0.00 0.00 +0.200 A ATOM 25 N LIG 1 -2.900 -0.551 -1.001 0.00 0.00 -0.241 NA ATOM 26 C LIG 1 -2.755 -1.775 -0.400 0.00 0.00 +0.061 A ATOM 27 C LIG 1 -3.902 -2.523 -0.557 0.00 0.00 +0.111 A ATOM 28 C LIG 1 -7.886 -1.367 2.418 0.00 0.00 +0.033 C ATOM 29 C LIG 1 -1.478 -2.130 0.265 0.00 0.00 +0.088 C BRANCH 11 30 ATOM 30 C LIG 1 -3.915 0.876 3.266 0.00 0.00 +0.067 C BRANCH 30 31 ATOM 31 C LIG 1 -4.969 1.671 2.525 0.00 0.00 -0.045 A ATOM 32 C LIG 1 -6.252 1.835 3.061 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -7.228 2.538 2.353 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.930 3.085 1.107 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.654 2.934 0.568 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.678 2.230 1.274 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 11 30 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 37 ATOM 37 C LIG 1 0.950 2.785 -0.080 0.00 0.00 +0.135 C BRANCH 37 38 ATOM 38 O LIG 1 0.281 3.417 1.013 0.00 0.00 -0.390 OA ATOM 39 H LIG 1 -0.270 2.731 1.454 0.00 0.00 +0.210 HD ENDBRANCH 37 38 BRANCH 37 40 ATOM 40 C LIG 1 2.149 1.996 0.476 0.00 0.00 +0.046 C BRANCH 40 41 ATOM 41 C LIG 1 3.064 1.357 -0.593 0.00 0.00 +0.080 C BRANCH 41 44 ATOM 42 N LIG 1 4.226 -0.784 -0.733 0.00 0.00 -0.304 N ATOM 43 H LIG 1 4.136 -0.664 -1.734 0.00 0.00 +0.149 HD ATOM 44 C LIG 1 3.938 0.293 0.076 0.00 0.00 +0.217 C ATOM 45 O LIG 1 4.356 0.379 1.226 0.00 0.00 -0.275 OA BRANCH 42 46 ATOM 46 C LIG 1 5.151 -1.826 -0.289 0.00 0.00 +0.162 C BRANCH 46 47 ATOM 47 C LIG 1 6.559 -1.272 -0.601 0.00 0.00 +0.234 C ATOM 48 N LIG 1 7.119 -0.574 0.442 0.00 0.00 -0.308 N ATOM 49 H LIG 1 6.510 -0.284 1.207 0.00 0.00 +0.149 HD ATOM 50 O LIG 1 7.079 -1.357 -1.711 0.00 0.00 -0.274 OA BRANCH 48 51 ATOM 51 C LIG 1 8.358 0.161 0.305 0.00 0.00 +0.159 C BRANCH 51 52 ATOM 52 C LIG 1 9.148 0.123 1.593 0.00 0.00 +0.058 A ATOM 53 N LIG 1 8.750 0.952 2.591 0.00 0.00 -0.258 NA ATOM 54 C LIG 1 9.418 0.878 3.763 0.00 0.00 +0.111 A ATOM 55 C LIG 1 10.469 0.007 3.997 0.00 0.00 +0.020 A ATOM 56 C LIG 1 10.862 -0.838 2.968 0.00 0.00 +0.003 A ATOM 57 C LIG 1 10.192 -0.787 1.749 0.00 0.00 +0.025 A ENDBRANCH 51 52 ENDBRANCH 48 51 ENDBRANCH 46 47 BRANCH 46 58 ATOM 58 C LIG 1 4.880 -3.157 -1.025 0.00 0.00 +0.015 C ATOM 59 C LIG 1 5.802 -4.262 -0.494 0.00 0.00 +0.010 C BRANCH 58 61 ATOM 60 C LIG 1 2.824 -3.765 0.435 0.00 0.00 +0.004 C ATOM 61 C LIG 1 3.400 -3.604 -0.966 0.00 0.00 +0.002 C ENDBRANCH 58 61 ENDBRANCH 46 58 ENDBRANCH 42 46 ENDBRANCH 41 44 BRANCH 41 62 ATOM 62 C LIG 1 3.886 2.400 -1.400 0.00 0.00 -0.005 C ATOM 63 C LIG 1 4.935 3.142 -0.565 0.00 0.00 +0.008 C ATOM 64 C LIG 1 4.557 1.794 -2.636 0.00 0.00 +0.008 C ENDBRANCH 41 62 ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 1 37 BRANCH 1 65 ATOM 65 C LIG 1 -1.287 2.748 -1.387 0.00 0.00 +0.028 C BRANCH 65 66 ATOM 66 C LIG 1 -1.470 2.921 -2.916 0.00 0.00 -0.009 C ATOM 67 C LIG 1 -1.736 1.589 -3.635 0.00 0.00 +0.003 C ATOM 68 C LIG 1 -1.691 1.767 -5.149 0.00 0.00 +0.000 C ATOM 69 C LIG 1 -0.325 2.249 -5.636 0.00 0.00 +0.000 C ATOM 70 C LIG 1 0.514 2.922 -4.551 0.00 0.00 +0.000 C ATOM 71 C LIG 1 -0.337 3.737 -3.579 0.00 0.00 +0.003 C ENDBRANCH 65 66 ENDBRANCH 1 65 TORSDOF 18