REMARK Name = BDB054790 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.923 -1.685 0.803 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.437 -2.313 -0.431 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 2.324 -1.843 -0.645 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 0.843 -2.056 -1.220 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.969 -0.132 0.692 0.00 0.00 +0.106 C BRANCH 5 10 ATOM 6 N LIG 1 4.530 2.043 -0.292 0.00 0.00 -0.268 N ATOM 7 C LIG 1 3.402 2.160 -1.115 0.00 0.00 +0.234 C ATOM 8 O LIG 1 3.382 2.675 -2.232 0.00 0.00 -0.274 OA ATOM 9 C LIG 1 2.101 1.680 -0.458 0.00 0.00 +0.181 C ATOM 10 N LIG 1 2.285 0.400 0.267 0.00 0.00 -0.286 NA ATOM 11 C LIG 1 3.370 0.480 1.295 0.00 0.00 +0.033 C ATOM 12 C LIG 1 2.893 0.499 2.763 0.00 0.00 +0.029 C ATOM 13 C LIG 1 4.279 -0.754 1.091 0.00 0.00 +0.029 C ATOM 14 C LIG 1 4.274 1.752 1.112 0.00 0.00 +0.135 C BRANCH 6 17 ATOM 15 C LIG 1 5.791 1.147 -2.875 0.00 0.00 +0.045 C ATOM 16 C LIG 1 6.402 2.140 -1.923 0.00 0.00 -0.029 A ATOM 17 C LIG 1 5.810 2.522 -0.700 0.00 0.00 +0.039 A ATOM 18 C LIG 1 6.522 3.381 0.156 0.00 0.00 +0.024 A ATOM 19 C LIG 1 7.769 3.896 -0.205 0.00 0.00 +0.002 A ATOM 20 C LIG 1 8.330 3.554 -1.428 0.00 0.00 +0.000 A ATOM 21 C LIG 1 7.652 2.684 -2.280 0.00 0.00 +0.005 A ENDBRANCH 6 17 ENDBRANCH 5 10 ENDBRANCH 1 5 BRANCH 1 22 ATOM 22 C LIG 1 -0.484 -2.226 1.196 0.00 0.00 +0.133 C BRANCH 22 23 ATOM 23 O LIG 1 -0.786 -1.773 2.522 0.00 0.00 -0.390 OA ATOM 24 H LIG 1 -0.192 -2.254 3.126 0.00 0.00 +0.210 HD ENDBRANCH 22 23 BRANCH 22 25 ATOM 25 C LIG 1 -1.625 -1.775 0.278 0.00 0.00 +0.046 C BRANCH 25 26 ATOM 26 C LIG 1 -2.885 -2.688 0.250 0.00 0.00 +0.080 C BRANCH 26 27 ATOM 27 C LIG 1 -3.749 -2.203 -0.922 0.00 0.00 +0.216 C ATOM 28 N LIG 1 -4.268 -0.932 -0.789 0.00 0.00 -0.314 N ATOM 29 H LIG 1 -3.889 -0.345 -0.055 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 -3.942 -2.905 -1.911 0.00 0.00 -0.276 OA BRANCH 28 31 ATOM 31 C LIG 1 -4.877 -0.242 -1.916 0.00 0.00 +0.119 C BRANCH 31 32 ATOM 32 C LIG 1 -5.936 0.811 -1.529 0.00 0.00 +0.057 C ATOM 33 C LIG 1 -6.443 1.474 -2.827 0.00 0.00 +0.022 C ATOM 34 C LIG 1 -7.143 0.163 -0.832 0.00 0.00 +0.022 C BRANCH 32 35 ATOM 35 C LIG 1 -5.301 1.896 -0.646 0.00 0.00 +0.218 C ATOM 36 O LIG 1 -5.029 3.028 -1.035 0.00 0.00 -0.275 OA ATOM 37 N LIG 1 -4.962 1.540 0.631 0.00 0.00 -0.329 N ATOM 38 H LIG 1 -5.497 0.832 1.117 0.00 0.00 +0.145 HD ATOM 39 H LIG 1 -4.651 2.318 1.204 0.00 0.00 +0.145 HD ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 26 27 BRANCH 26 40 ATOM 40 C LIG 1 -3.667 -2.809 1.591 0.00 0.00 -0.005 C ATOM 41 C LIG 1 -5.169 -3.091 1.408 0.00 0.00 +0.008 C ATOM 42 C LIG 1 -3.123 -3.958 2.458 0.00 0.00 +0.008 C ENDBRANCH 26 40 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 TORSDOF 13