REMARK Name = BDB021110 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.010 -0.747 -0.871 0.00 0.00 -0.327 N ATOM 2 C LIG 1 0.952 -0.340 -1.829 0.00 0.00 +0.124 C ATOM 3 C LIG 1 -0.355 -1.137 -1.633 0.00 0.00 +0.126 C ATOM 4 N LIG 1 -0.796 -1.082 -0.232 0.00 0.00 -0.298 N ATOM 5 C LIG 1 -1.990 -0.561 0.236 0.00 0.00 +0.216 C ATOM 6 O LIG 1 -2.223 -0.466 1.442 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 0.229 -1.435 0.761 0.00 0.00 +0.126 C ATOM 8 C LIG 1 1.603 -1.753 0.142 0.00 0.00 +0.124 C ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 4.340 2.281 1.002 0.00 0.00 +0.034 A ATOM 10 C LIG 1 4.924 1.192 0.351 0.00 0.00 +0.025 A ATOM 11 C LIG 1 4.140 0.214 -0.277 0.00 0.00 +0.025 A ATOM 12 C LIG 1 2.746 0.302 -0.292 0.00 0.00 +0.030 A ATOM 13 C LIG 1 2.157 1.405 0.332 0.00 0.00 +0.025 A ATOM 14 C LIG 1 2.941 2.378 0.964 0.00 0.00 +0.025 A BRANCH 9 15 ATOM 15 N LIG 1 5.059 3.260 1.696 0.00 0.00 -0.284 N ATOM 16 H LIG 1 4.527 4.003 2.123 0.00 0.00 +0.155 HD BRANCH 15 21 ATOM 17 C LIG 1 10.289 3.848 3.627 0.00 0.00 +0.049 C ATOM 18 C LIG 1 8.906 3.637 3.102 0.00 0.00 +0.008 A ATOM 19 C LIG 1 8.559 2.599 2.250 0.00 0.00 +0.131 A ATOM 20 N LIG 1 7.311 2.467 1.767 0.00 0.00 -0.199 NA ATOM 21 C LIG 1 6.381 3.360 2.120 0.00 0.00 +0.221 A ATOM 22 N LIG 1 6.633 4.394 2.935 0.00 0.00 -0.222 NA ATOM 23 C LIG 1 7.887 4.513 3.402 0.00 0.00 +0.121 A BRANCH 19 24 ATOM 24 N LIG 1 9.568 1.676 1.846 0.00 0.00 -0.299 N ATOM 25 H LIG 1 9.936 1.262 2.701 0.00 0.00 +0.154 HD BRANCH 24 26 ATOM 26 C LIG 1 9.335 0.635 0.915 0.00 0.00 +0.034 A ATOM 27 C LIG 1 10.014 0.663 -0.305 0.00 0.00 +0.051 A ATOM 28 C LIG 1 9.809 -0.356 -1.238 0.00 0.00 +0.107 A ATOM 29 C LIG 1 8.906 -1.394 -0.982 0.00 0.00 +0.028 A ATOM 30 C LIG 1 8.233 -1.426 0.238 0.00 0.00 +0.004 A ATOM 31 C LIG 1 8.455 -0.422 1.186 0.00 0.00 +0.023 A BRANCH 28 32 ATOM 32 S LIG 1 10.661 -0.315 -2.790 0.00 0.00 +0.059 S ATOM 33 O LIG 1 11.406 0.922 -2.883 0.00 0.00 -0.153 OA ATOM 34 O LIG 1 9.704 -0.691 -3.809 0.00 0.00 -0.153 OA BRANCH 32 35 ATOM 35 N LIG 1 11.732 -1.593 -2.695 0.00 0.00 -0.185 NA ATOM 36 H LIG 1 11.465 -2.380 -3.285 0.00 0.00 +0.149 HD BRANCH 35 37 ATOM 37 C LIG 1 12.874 -1.755 -1.776 0.00 0.00 +0.032 C ATOM 38 C LIG 1 13.554 -0.439 -1.400 0.00 0.00 +0.029 C ATOM 39 C LIG 1 13.900 -2.636 -2.514 0.00 0.00 +0.029 C ATOM 40 C LIG 1 12.409 -2.496 -0.518 0.00 0.00 +0.029 C ENDBRANCH 35 37 ENDBRANCH 32 35 ENDBRANCH 28 32 ENDBRANCH 24 26 ENDBRANCH 19 24 ENDBRANCH 15 21 ENDBRANCH 9 15 ENDBRANCH 1 12 BRANCH 5 41 ATOM 41 C LIG 1 -3.016 -0.128 -0.797 0.00 0.00 +0.097 C BRANCH 41 42 ATOM 42 C LIG 1 -4.212 0.610 -0.193 0.00 0.00 +0.028 C BRANCH 42 43 ATOM 43 C LIG 1 -5.165 -0.295 0.588 0.00 0.00 +0.105 C BRANCH 43 44 ATOM 44 N LIG 1 -6.277 0.491 1.100 0.00 0.00 -0.312 N ATOM 45 H LIG 1 -6.058 1.212 1.778 0.00 0.00 +0.149 HD ATOM 46 C LIG 1 -7.620 0.263 0.992 0.00 0.00 +0.251 C ATOM 47 O LIG 1 -8.388 0.987 1.625 0.00 0.00 -0.272 OA BRANCH 46 48 ATOM 48 C LIG 1 -8.097 -0.866 0.066 0.00 0.00 +0.324 C BRANCH 48 49 ATOM 49 O LIG 1 -9.502 -0.958 -0.118 0.00 0.00 -0.482 OA BRANCH 49 50 ATOM 50 C LIG 1 -10.133 0.024 -0.820 0.00 0.00 +0.134 A ATOM 51 C LIG 1 -11.513 0.099 -0.718 0.00 0.00 +0.091 A ATOM 52 C LIG 1 -12.482 -0.712 0.032 0.00 0.00 +0.258 C ATOM 53 N LIG 1 -13.713 -0.146 -0.176 0.00 0.00 -0.222 N ATOM 54 C LIG 1 -13.646 0.889 -1.066 0.00 0.00 +0.255 C ATOM 55 O LIG 1 -14.545 1.564 -1.528 0.00 0.00 -0.270 OA ATOM 56 O LIG 1 -12.226 -1.712 0.675 0.00 0.00 -0.269 OA ATOM 57 C LIG 1 -12.236 1.069 -1.393 0.00 0.00 +0.053 A ATOM 58 C LIG 1 -11.643 2.006 -2.214 0.00 0.00 +0.014 A ATOM 59 C LIG 1 -10.257 1.946 -2.340 0.00 0.00 +0.004 A ATOM 60 C LIG 1 -9.509 0.967 -1.651 0.00 0.00 +0.046 A BRANCH 53 61 ATOM 61 C LIG 1 -14.973 -0.700 0.292 0.00 0.00 +0.171 C ATOM 62 C LIG 1 -15.315 -1.954 -0.518 0.00 0.00 +0.240 C ATOM 63 O LIG 1 -14.895 -2.175 -1.652 0.00 0.00 -0.273 OA ATOM 64 N LIG 1 -16.209 -2.819 0.074 0.00 0.00 -0.255 N ATOM 65 H LIG 1 -16.451 -3.640 -0.465 0.00 0.00 +0.158 HD ATOM 66 C LIG 1 -16.743 -2.749 1.337 0.00 0.00 +0.219 C ATOM 67 O LIG 1 -17.526 -3.604 1.742 0.00 0.00 -0.275 OA ATOM 68 C LIG 1 -16.377 -1.536 2.161 0.00 0.00 +0.098 C ATOM 69 C LIG 1 -15.003 -1.006 1.787 0.00 0.00 +0.041 C ENDBRANCH 53 61 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 46 48 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 5 41 TORSDOF 16