REMARK Name = BDB054788 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.205 -0.555 -2.706 0.00 0.00 +0.133 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -0.553 0.469 -3.360 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 0.069 1.016 -3.868 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 0.997 0.100 -1.558 0.00 0.00 +0.046 C BRANCH 4 5 ATOM 5 C LIG 1 2.356 -0.556 -1.240 0.00 0.00 +0.080 C BRANCH 5 6 ATOM 6 C LIG 1 2.716 -0.303 0.226 0.00 0.00 +0.216 C ATOM 7 N LIG 1 2.829 1.018 0.592 0.00 0.00 -0.314 N ATOM 8 H LIG 1 2.566 1.739 -0.065 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 2.911 -1.236 1.003 0.00 0.00 -0.276 OA BRANCH 7 10 ATOM 10 C LIG 1 3.148 1.427 1.953 0.00 0.00 +0.119 C BRANCH 10 11 ATOM 11 C LIG 1 4.641 1.787 2.170 0.00 0.00 +0.057 C ATOM 12 C LIG 1 5.537 0.555 1.945 0.00 0.00 +0.022 C ATOM 13 C LIG 1 5.065 2.919 1.218 0.00 0.00 +0.022 C BRANCH 11 14 ATOM 14 C LIG 1 4.795 2.268 3.622 0.00 0.00 +0.218 C ATOM 15 O LIG 1 3.868 2.335 4.425 0.00 0.00 -0.275 OA ATOM 16 N LIG 1 6.044 2.651 4.018 0.00 0.00 -0.329 N ATOM 17 H LIG 1 6.876 2.431 3.494 0.00 0.00 +0.145 HD ATOM 18 H LIG 1 6.148 2.888 4.997 0.00 0.00 +0.145 HD ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 20 ATOM 19 C LIG 1 3.476 1.167 -2.850 0.00 0.00 +0.008 C ATOM 20 C LIG 1 3.564 -0.190 -2.151 0.00 0.00 -0.005 C ATOM 21 C LIG 1 3.822 -1.283 -3.196 0.00 0.00 +0.008 C ENDBRANCH 5 20 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 C LIG 1 -0.731 -1.743 -2.309 0.00 0.00 +0.094 C BRANCH 22 23 ATOM 23 N LIG 1 0.068 -2.913 -1.887 0.00 0.00 -0.324 NA ATOM 24 H LIG 1 0.386 -2.787 -0.925 0.00 0.00 +0.119 HD ATOM 25 H LIG 1 -0.535 -3.736 -1.865 0.00 0.00 +0.119 HD ENDBRANCH 22 23 BRANCH 22 26 ATOM 26 C LIG 1 -1.838 -1.447 -1.242 0.00 0.00 +0.106 C BRANCH 26 27 ATOM 27 N LIG 1 -2.921 -0.570 -1.731 0.00 0.00 -0.286 NA ATOM 28 C LIG 1 -4.300 -1.066 -1.546 0.00 0.00 +0.033 C ATOM 29 C LIG 1 -5.318 -0.114 -2.234 0.00 0.00 +0.029 C ATOM 30 C LIG 1 -4.504 -2.439 -2.233 0.00 0.00 +0.029 C ATOM 31 C LIG 1 -4.641 -1.171 -0.040 0.00 0.00 +0.135 C ATOM 32 N LIG 1 -4.104 -0.107 0.834 0.00 0.00 -0.269 N ATOM 33 C LIG 1 -3.289 0.909 0.306 0.00 0.00 +0.234 C ATOM 34 O LIG 1 -2.964 1.937 0.910 0.00 0.00 -0.274 OA ATOM 35 C LIG 1 -2.793 0.778 -1.143 0.00 0.00 +0.181 C BRANCH 32 36 ATOM 36 C LIG 1 -4.420 -0.195 2.250 0.00 0.00 +0.036 A ATOM 37 C LIG 1 -5.400 -1.091 2.725 0.00 0.00 +0.023 A ATOM 38 C LIG 1 -5.714 -1.194 4.088 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -5.043 -0.413 5.019 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -4.057 0.464 4.585 0.00 0.00 +0.002 A ATOM 41 C LIG 1 -3.751 0.568 3.220 0.00 0.00 +0.023 A ENDBRANCH 32 36 ENDBRANCH 26 27 ENDBRANCH 22 26 ENDBRANCH 1 22 TORSDOF 13