REMARK Name = BDB063069 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.120 3.563 1.968 0.00 0.00 +0.216 C ATOM 2 N LIG 1 0.189 2.964 0.765 0.00 0.00 -0.313 N ATOM 3 H LIG 1 -0.234 2.070 0.550 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.582 4.430 2.478 0.00 0.00 -0.276 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 -3.499 1.987 4.250 0.00 0.00 +0.073 C ATOM 6 C LIG 1 -3.089 3.447 4.494 0.00 0.00 +0.023 C ATOM 7 C LIG 1 -1.732 3.822 3.891 0.00 0.00 +0.014 C ATOM 8 C LIG 1 -1.442 3.091 2.576 0.00 0.00 +0.075 C ATOM 9 C LIG 1 -1.465 1.563 2.772 0.00 0.00 +0.014 C ATOM 10 C LIG 1 -2.276 1.103 3.987 0.00 0.00 +0.023 C BRANCH 5 12 ATOM 11 C LIG 1 -5.339 0.849 3.026 0.00 0.00 +0.246 C ATOM 12 N LIG 1 -4.455 1.905 3.150 0.00 0.00 -0.308 N ATOM 13 H LIG 1 -4.291 2.479 2.335 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 -5.403 -0.073 3.832 0.00 0.00 -0.270 OA BRANCH 11 16 ATOM 15 C LIG 1 -6.659 -0.336 1.218 0.00 0.00 +0.042 A ATOM 16 C LIG 1 -6.223 0.870 1.819 0.00 0.00 +0.058 A ATOM 17 C LIG 1 -6.664 2.113 1.333 0.00 0.00 +0.017 A ATOM 18 C LIG 1 -7.499 2.186 0.218 0.00 0.00 +0.027 A ATOM 19 C LIG 1 -7.910 1.016 -0.428 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -7.469 -0.223 0.074 0.00 0.00 +0.050 A BRANCH 19 21 ATOM 21 N LIG 1 -8.766 1.089 -1.578 0.00 0.00 -0.301 N ATOM 22 C LIG 1 -9.542 0.070 -2.144 0.00 0.00 +0.145 A ATOM 23 C LIG 1 -10.219 0.597 -3.248 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -11.076 -0.252 -3.971 0.00 0.00 +0.032 A ATOM 25 C LIG 1 -11.214 -1.569 -3.535 0.00 0.00 +0.071 A ATOM 26 C LIG 1 -10.505 -1.975 -2.416 0.00 0.00 +0.132 A ATOM 27 C LIG 1 -9.853 1.955 -3.363 0.00 0.00 +0.029 A ATOM 28 N LIG 1 -9.668 -1.200 -1.691 0.00 0.00 -0.236 NA ATOM 29 C LIG 1 -8.980 2.234 -2.336 0.00 0.00 +0.094 A BRANCH 25 30 ATOM 30 C LIG 1 -12.073 -2.484 -4.217 0.00 0.00 +0.101 C ATOM 31 N LIG 1 -12.771 -3.227 -4.770 0.00 0.00 -0.191 NA ENDBRANCH 25 30 ENDBRANCH 19 21 BRANCH 15 32 ATOM 32 N LIG 1 -6.183 -1.574 1.675 0.00 0.00 -0.341 N ATOM 33 H LIG 1 -5.799 -1.451 2.627 0.00 0.00 +0.146 HD BRANCH 32 35 ATOM 34 C LIG 1 -6.689 -3.580 0.285 0.00 0.00 +0.027 C ATOM 35 C LIG 1 -6.913 -2.850 1.605 0.00 0.00 +0.064 C ATOM 36 C LIG 1 -8.383 -2.736 1.996 0.00 0.00 +0.027 C ENDBRANCH 32 35 ENDBRANCH 15 32 ENDBRANCH 11 16 ENDBRANCH 5 12 ENDBRANCH 1 8 BRANCH 2 37 ATOM 37 C LIG 1 1.468 3.221 0.125 0.00 0.00 +0.132 C BRANCH 37 38 ATOM 38 C LIG 1 1.592 2.442 -1.186 0.00 0.00 +0.178 C BRANCH 38 39 ATOM 39 O LIG 1 1.348 1.036 -1.018 0.00 0.00 -0.377 OA BRANCH 39 40 ATOM 40 C LIG 1 2.388 0.328 -0.339 0.00 0.00 +0.178 C BRANCH 40 41 ATOM 41 C LIG 1 3.617 0.071 -1.224 0.00 0.00 +0.132 C BRANCH 41 42 ATOM 42 N LIG 1 4.865 0.174 -0.491 0.00 0.00 -0.310 N ATOM 43 H LIG 1 5.460 -0.644 -0.398 0.00 0.00 +0.149 HD ATOM 44 C LIG 1 5.386 1.396 -0.122 0.00 0.00 +0.251 C ATOM 45 O LIG 1 4.812 2.463 -0.320 0.00 0.00 -0.272 OA BRANCH 44 46 ATOM 46 C LIG 1 6.730 1.312 0.599 0.00 0.00 +0.324 C BRANCH 46 47 ATOM 47 O LIG 1 7.606 0.339 0.046 0.00 0.00 -0.482 OA BRANCH 47 48 ATOM 48 C LIG 1 8.276 0.636 -1.100 0.00 0.00 +0.134 A ATOM 49 C LIG 1 9.134 -0.330 -1.599 0.00 0.00 +0.091 A ATOM 50 C LIG 1 9.457 -1.676 -1.113 0.00 0.00 +0.258 C ATOM 51 N LIG 1 10.393 -2.193 -1.968 0.00 0.00 -0.222 N ATOM 52 C LIG 1 10.678 -1.323 -2.984 0.00 0.00 +0.255 C ATOM 53 O LIG 1 11.455 -1.451 -3.909 0.00 0.00 -0.270 OA ATOM 54 O LIG 1 8.947 -2.223 -0.155 0.00 0.00 -0.269 OA ATOM 55 C LIG 1 9.872 -0.129 -2.752 0.00 0.00 +0.053 A ATOM 56 C LIG 1 9.798 1.040 -3.483 0.00 0.00 +0.014 A ATOM 57 C LIG 1 8.935 2.028 -3.009 0.00 0.00 +0.004 A ATOM 58 C LIG 1 8.181 1.830 -1.830 0.00 0.00 +0.046 A BRANCH 51 59 ATOM 59 C LIG 1 10.985 -3.519 -1.865 0.00 0.00 +0.171 C ATOM 60 C LIG 1 9.886 -4.575 -1.978 0.00 0.00 +0.240 C ATOM 61 O LIG 1 9.065 -4.587 -2.895 0.00 0.00 -0.273 OA ATOM 62 N LIG 1 9.823 -5.511 -0.977 0.00 0.00 -0.255 N ATOM 63 H LIG 1 9.087 -6.197 -1.075 0.00 0.00 +0.158 HD ATOM 64 C LIG 1 10.283 -5.367 0.307 0.00 0.00 +0.219 C ATOM 65 O LIG 1 9.909 -6.129 1.195 0.00 0.00 -0.275 OA ATOM 66 C LIG 1 11.208 -4.209 0.582 0.00 0.00 +0.098 C ATOM 67 C LIG 1 11.915 -3.721 -0.670 0.00 0.00 +0.041 C ENDBRANCH 51 59 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 44 46 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 17