REMARK Name = BDB054977 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.133 1.228 -0.309 0.00 0.00 +0.176 C ATOM 2 C LIG 1 0.131 0.555 -0.884 0.00 0.00 +0.238 C ATOM 3 O LIG 1 0.263 -0.677 -0.838 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 1.113 1.330 -1.455 0.00 0.00 -0.285 N ATOM 5 C LIG 1 1.263 2.787 -1.405 0.00 0.00 +0.078 C ATOM 6 C LIG 1 2.200 3.129 -2.583 0.00 0.00 +0.025 C ATOM 7 C LIG 1 2.276 1.859 -3.421 0.00 0.00 +0.034 C ATOM 8 C LIG 1 1.898 3.304 -0.103 0.00 0.00 +0.041 C ATOM 9 C LIG 1 1.270 2.842 1.207 0.00 0.00 +0.109 C ATOM 10 N LIG 1 -0.184 2.942 1.256 0.00 0.00 -0.299 N ATOM 11 C LIG 1 -0.759 4.211 1.308 0.00 0.00 +0.216 C ATOM 12 O LIG 1 -0.063 5.223 1.363 0.00 0.00 -0.276 OA ATOM 13 C LIG 1 2.041 0.737 -2.421 0.00 0.00 +0.162 C ATOM 14 C LIG 1 -0.924 1.683 1.136 0.00 0.00 +0.139 C ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 -2.973 0.080 -1.497 0.00 0.00 +0.231 C ATOM 16 N LIG 1 -2.189 0.204 -0.365 0.00 0.00 -0.301 N ATOM 17 H LIG 1 -1.978 -0.666 0.114 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 -2.993 0.926 -2.390 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 -3.803 -1.221 -1.550 0.00 0.00 +0.145 C BRANCH 19 21 ATOM 20 C LIG 1 -6.037 -0.248 -1.582 0.00 0.00 +0.101 C ATOM 21 N LIG 1 -5.043 -1.000 -2.340 0.00 0.00 -0.308 NA ATOM 22 H LIG 1 -4.781 -0.451 -3.166 0.00 0.00 +0.122 HD ENDBRANCH 19 21 BRANCH 19 23 ATOM 23 C LIG 1 -2.926 -2.323 -2.186 0.00 0.00 +0.065 C BRANCH 23 24 ATOM 24 C LIG 1 -3.119 -3.658 -1.530 0.00 0.00 -0.020 A ATOM 25 C LIG 1 -2.286 -4.259 -0.530 0.00 0.00 +0.003 A ATOM 26 C LIG 1 -2.857 -5.486 -0.193 0.00 0.00 +0.047 A ATOM 27 C LIG 1 -2.307 -6.341 0.770 0.00 0.00 +0.026 A ATOM 28 C LIG 1 -1.133 -5.930 1.410 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -0.534 -4.714 1.093 0.00 0.00 +0.001 A ATOM 30 N LIG 1 -3.984 -5.635 -0.967 0.00 0.00 -0.360 N ATOM 31 H LIG 1 -4.598 -6.436 -0.936 0.00 0.00 +0.165 HD ATOM 32 C LIG 1 -1.098 -3.873 0.126 0.00 0.00 +0.010 A ATOM 33 C LIG 1 -4.153 -4.542 -1.772 0.00 0.00 +0.087 A ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 13 34 ATOM 34 C LIG 1 3.305 0.241 -1.694 0.00 0.00 +0.234 C ATOM 35 N LIG 1 3.058 -0.861 -0.901 0.00 0.00 -0.303 N ATOM 36 H LIG 1 2.078 -1.058 -0.712 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 4.407 0.769 -1.806 0.00 0.00 -0.274 OA BRANCH 35 38 ATOM 38 C LIG 1 4.018 -1.354 0.064 0.00 0.00 +0.134 C BRANCH 38 39 ATOM 39 C LIG 1 4.018 -2.880 0.174 0.00 0.00 -0.023 A ATOM 40 C LIG 1 5.082 -3.508 0.848 0.00 0.00 +0.006 A ATOM 41 C LIG 1 5.121 -4.896 0.995 0.00 0.00 +0.000 A ATOM 42 C LIG 1 4.098 -5.681 0.470 0.00 0.00 +0.000 A ATOM 43 C LIG 1 3.039 -5.080 -0.204 0.00 0.00 +0.000 A ATOM 44 C LIG 1 2.998 -3.691 -0.354 0.00 0.00 +0.006 A ENDBRANCH 38 39 BRANCH 38 45 ATOM 45 C LIG 1 3.767 -0.652 1.397 0.00 0.00 -0.023 A ATOM 46 C LIG 1 4.539 0.468 1.748 0.00 0.00 +0.006 A ATOM 47 C LIG 1 4.308 1.146 2.946 0.00 0.00 +0.000 A ATOM 48 C LIG 1 3.297 0.720 3.806 0.00 0.00 +0.000 A ATOM 49 C LIG 1 2.511 -0.378 3.465 0.00 0.00 +0.000 A ATOM 50 C LIG 1 2.738 -1.056 2.266 0.00 0.00 +0.006 A ENDBRANCH 38 45 ENDBRANCH 35 38 ENDBRANCH 13 34 BRANCH 11 51 ATOM 51 C LIG 1 -2.285 4.276 1.297 0.00 0.00 +0.099 C BRANCH 51 52 ATOM 52 C LIG 1 -2.918 5.676 1.202 0.00 0.00 -0.008 C ATOM 53 C LIG 1 -2.646 6.539 2.434 0.00 0.00 +0.008 C ATOM 54 C LIG 1 -2.544 6.410 -0.086 0.00 0.00 +0.008 C ENDBRANCH 51 52 ENDBRANCH 11 51 TORSDOF 11