REMARK Name = BDB025731 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.731 -1.558 0.020 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.412 -0.190 -0.162 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.920 0.232 -0.195 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.977 -0.689 -0.064 0.00 0.00 +0.019 A ATOM 5 C LIG 1 1.637 -2.041 0.104 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.598 -2.972 0.218 0.00 0.00 -0.205 F ATOM 7 C LIG 1 0.312 -2.476 0.147 0.00 0.00 +0.064 A ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 -4.381 -3.858 2.422 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.030 -3.001 1.199 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.489 -3.629 -0.074 0.00 0.00 -0.300 NA ATOM 11 C LIG 1 -5.946 -3.770 -0.135 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.029 -2.815 -1.228 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -2.503 -2.573 -1.233 0.00 0.00 +0.120 C ATOM 14 N LIG 1 -2.103 -1.925 0.039 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -2.487 -2.762 1.199 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 3.381 -0.236 -0.107 0.00 0.00 -0.015 A ATOM 17 C LIG 1 3.828 0.666 -1.080 0.00 0.00 +0.010 A ATOM 18 C LIG 1 5.161 1.104 -1.114 0.00 0.00 +0.024 A ATOM 19 C LIG 1 6.115 0.666 -0.186 0.00 0.00 +0.030 A ATOM 20 C LIG 1 5.659 -0.239 0.782 0.00 0.00 +0.024 A ATOM 21 C LIG 1 4.326 -0.680 0.825 0.00 0.00 +0.010 A BRANCH 19 22 ATOM 22 N LIG 1 7.427 1.100 -0.224 0.00 0.00 -0.326 N ATOM 23 C LIG 1 7.823 2.331 -0.926 0.00 0.00 +0.133 C ATOM 24 C LIG 1 9.086 2.925 -0.279 0.00 0.00 +0.178 C ATOM 25 O LIG 1 10.217 2.043 -0.280 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 9.852 0.655 -0.248 0.00 0.00 +0.178 C ATOM 27 C LIG 1 8.512 0.373 0.453 0.00 0.00 +0.133 C ENDBRANCH 19 22 ENDBRANCH 4 16 BRANCH 2 28 ATOM 28 N LIG 1 -1.522 0.667 -0.283 0.00 0.00 -0.279 N ATOM 29 H LIG 1 -2.401 0.159 -0.234 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.559 2.022 -0.539 0.00 0.00 +0.269 C ATOM 31 O LIG 1 -0.576 2.721 -0.767 0.00 0.00 -0.268 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.934 2.567 -0.551 0.00 0.00 +0.155 A ATOM 33 C LIG 1 -4.046 2.191 0.272 0.00 0.00 +0.032 A ATOM 34 C LIG 1 -5.108 2.979 -0.166 0.00 0.00 +0.069 A ATOM 35 C LIG 1 -6.395 2.895 0.386 0.00 0.00 +0.028 A ATOM 36 C LIG 1 -6.593 1.984 1.427 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -5.547 1.196 1.900 0.00 0.00 +0.001 A ATOM 38 N LIG 1 -4.583 3.766 -1.158 0.00 0.00 -0.266 N ATOM 39 C LIG 1 -5.287 4.775 -1.914 0.00 0.00 +0.173 C ATOM 40 C LIG 1 -4.269 1.292 1.338 0.00 0.00 +0.012 A ATOM 41 N LIG 1 -3.287 3.537 -1.416 0.00 0.00 -0.166 NA ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 5