REMARK Name = BDB004305 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.333 -0.700 0.186 0.00 0.00 -0.301 NA ATOM 2 C LIG 1 1.143 -0.906 -1.270 0.00 0.00 +0.092 C ATOM 3 C LIG 1 -0.379 -0.678 -1.057 0.00 0.00 -0.001 C ATOM 4 C LIG 1 -0.833 0.773 -1.269 0.00 0.00 +0.028 C ATOM 5 C LIG 1 -2.308 0.921 -0.890 0.00 0.00 +0.106 C ATOM 6 N LIG 1 -3.117 -0.054 -1.648 0.00 0.00 -0.330 N ATOM 7 C LIG 1 -2.724 -1.455 -1.434 0.00 0.00 +0.106 C ATOM 8 C LIG 1 -1.265 -1.643 -1.847 0.00 0.00 +0.028 C ATOM 9 C LIG 1 -0.080 -1.090 0.415 0.00 0.00 +0.092 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.494 0.236 -1.620 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -4.960 1.409 -2.234 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -6.320 1.742 -2.254 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -7.270 0.899 -1.665 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -6.815 -0.273 -1.049 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -5.453 -0.598 -1.032 0.00 0.00 +0.023 A BRANCH 13 16 ATOM 16 C LIG 1 -8.747 1.281 -1.692 0.00 0.00 +0.063 C ATOM 17 C LIG 1 -9.215 2.010 -0.404 0.00 0.00 +0.068 C ATOM 18 C LIG 1 -10.728 2.244 -0.508 0.00 0.00 +0.238 C ATOM 19 O LIG 1 -11.505 1.059 -0.698 0.00 0.00 -0.491 OA ATOM 20 C LIG 1 -11.026 0.177 -1.628 0.00 0.00 +0.128 A ATOM 21 C LIG 1 -11.935 -0.804 -2.034 0.00 0.00 +0.091 A ATOM 22 C LIG 1 -11.556 -1.742 -2.986 0.00 0.00 +0.120 A ATOM 23 C LIG 1 -10.284 -1.712 -3.539 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -9.374 -0.739 -3.122 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -9.720 0.201 -2.133 0.00 0.00 +0.003 A BRANCH 17 26 ATOM 26 C LIG 1 -8.786 1.407 0.934 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -7.692 1.974 1.614 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -7.252 1.457 2.834 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -7.896 0.361 3.398 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -8.977 -0.218 2.739 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -9.417 0.298 1.517 0.00 0.00 +0.004 A ENDBRANCH 17 26 BRANCH 22 32 ATOM 32 O LIG 1 -12.415 -2.711 -3.412 0.00 0.00 -0.507 OA ATOM 33 H LIG 1 -13.260 -2.599 -2.947 0.00 0.00 +0.292 HD ENDBRANCH 22 32 ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 2.259 -1.703 0.728 0.00 0.00 +0.088 C BRANCH 34 38 ATOM 35 N LIG 1 5.207 -0.992 2.196 0.00 0.00 -0.329 N ATOM 36 C LIG 1 4.300 0.172 2.105 0.00 0.00 +0.105 C ATOM 37 C LIG 1 2.912 -0.148 2.666 0.00 0.00 +0.024 C ATOM 38 C LIG 1 2.443 -1.550 2.257 0.00 0.00 +0.006 C ATOM 39 C LIG 1 3.441 -2.605 2.779 0.00 0.00 +0.024 C ATOM 40 C LIG 1 4.818 -2.037 3.147 0.00 0.00 +0.105 C BRANCH 35 44 ATOM 41 C LIG 1 9.269 -0.129 1.666 0.00 0.00 +0.125 A ATOM 42 N LIG 1 8.912 -0.888 2.726 0.00 0.00 -0.249 NA ATOM 43 C LIG 1 7.587 -1.147 2.873 0.00 0.00 +0.134 A ATOM 44 C LIG 1 6.565 -0.692 2.031 0.00 0.00 +0.048 A ATOM 45 C LIG 1 6.997 0.090 0.951 0.00 0.00 +0.027 A ATOM 46 C LIG 1 8.350 0.382 0.760 0.00 0.00 +0.035 A BRANCH 41 49 ATOM 47 N LIG 1 11.207 0.242 0.211 0.00 0.00 -0.299 N ATOM 48 H LIG 1 10.635 -0.145 -0.536 0.00 0.00 +0.150 HD ATOM 49 C LIG 1 10.739 0.140 1.511 0.00 0.00 +0.263 C ATOM 50 O LIG 1 11.483 0.243 2.481 0.00 0.00 -0.269 OA BRANCH 47 57 ATOM 51 O LIG 1 15.812 1.771 -2.243 0.00 0.00 -0.275 OA ATOM 52 C LIG 1 14.927 1.283 -1.546 0.00 0.00 +0.219 C ATOM 53 N LIG 1 14.103 0.303 -2.039 0.00 0.00 -0.255 N ATOM 54 H LIG 1 14.235 0.097 -3.021 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 12.870 -0.026 -1.534 0.00 0.00 +0.240 C ATOM 56 O LIG 1 12.015 -0.565 -2.238 0.00 0.00 -0.273 OA ATOM 57 C LIG 1 12.637 0.309 -0.057 0.00 0.00 +0.160 C ATOM 58 C LIG 1 13.217 1.689 0.233 0.00 0.00 +0.041 C ATOM 59 C LIG 1 14.698 1.700 -0.112 0.00 0.00 +0.098 C ENDBRANCH 47 57 ENDBRANCH 41 49 ENDBRANCH 35 44 ENDBRANCH 34 38 ENDBRANCH 1 34 TORSDOF 9