REMARK Name = BDB020620 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.067 1.154 -0.547 0.00 0.00 +0.043 A ATOM 2 C LIG 1 -2.597 -0.196 -0.278 0.00 0.00 -0.017 A ATOM 3 C LIG 1 -4.096 -0.312 -0.144 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -1.712 -1.226 -0.128 0.00 0.00 +0.044 A ATOM 5 N LIG 1 -0.320 -0.923 -0.179 0.00 0.00 -0.318 N ATOM 6 C LIG 1 0.178 0.363 -0.383 0.00 0.00 +0.048 A ATOM 7 C LIG 1 1.556 0.326 -0.366 0.00 0.00 +0.036 A ATOM 8 C LIG 1 1.945 -1.018 -0.152 0.00 0.00 +0.001 A ATOM 9 C LIG 1 0.780 -1.749 -0.025 0.00 0.00 +0.100 A ATOM 10 C LIG 1 -0.748 1.419 -0.573 0.00 0.00 +0.039 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 3.276 -1.589 -0.038 0.00 0.00 -0.013 A ATOM 12 C LIG 1 4.268 -0.906 0.681 0.00 0.00 +0.037 A ATOM 13 C LIG 1 5.535 -1.459 0.765 0.00 0.00 +0.081 A ATOM 14 N LIG 1 6.649 -0.937 1.456 0.00 0.00 -0.201 N ATOM 15 C LIG 1 7.808 -1.699 0.974 0.00 0.00 +0.166 C ATOM 16 C LIG 1 7.258 -3.030 0.416 0.00 0.00 +0.063 C ATOM 17 C LIG 1 5.830 -2.674 0.142 0.00 0.00 -0.002 A ATOM 18 C LIG 1 4.864 -3.373 -0.565 0.00 0.00 +0.058 A ATOM 19 C LIG 1 3.580 -2.820 -0.655 0.00 0.00 +0.027 A BRANCH 18 20 ATOM 20 C LIG 1 5.162 -4.624 -1.192 0.00 0.00 +0.100 C ATOM 21 N LIG 1 5.413 -5.639 -1.697 0.00 0.00 -0.191 NA ENDBRANCH 18 20 BRANCH 14 22 ATOM 22 O LIG 1 6.834 0.438 1.675 0.00 0.00 -0.305 OA BRANCH 22 23 ATOM 23 C LIG 1 6.979 1.232 0.561 0.00 0.00 +0.535 C ATOM 24 O LIG 1 7.035 0.853 -0.599 0.00 0.00 -0.201 OA BRANCH 23 25 ATOM 25 O LIG 1 7.056 2.519 0.982 0.00 0.00 -0.427 OA BRANCH 25 26 ATOM 26 C LIG 1 7.189 3.605 0.032 0.00 0.00 +0.109 C ATOM 27 C LIG 1 8.501 3.503 -0.754 0.00 0.00 +0.055 C ATOM 28 C LIG 1 5.971 3.688 -0.895 0.00 0.00 +0.055 C ATOM 29 C LIG 1 7.234 4.874 0.897 0.00 0.00 +0.055 C ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 14 22 ENDBRANCH 8 11 BRANCH 1 32 ATOM 30 N LIG 1 -3.660 2.206 -1.990 0.00 0.00 -0.307 N ATOM 31 H LIG 1 -3.620 1.340 -2.516 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 -2.933 2.336 -0.835 0.00 0.00 +0.245 C ATOM 33 O LIG 1 -2.955 3.318 -0.103 0.00 0.00 -0.270 OA BRANCH 30 34 ATOM 34 C LIG 1 -4.670 3.162 -2.382 0.00 0.00 +0.145 C BRANCH 34 41 ATOM 35 C LIG 1 -9.822 1.132 -0.597 0.00 0.00 +0.063 C ATOM 36 C LIG 1 -8.506 1.731 -0.986 0.00 0.00 +0.016 A ATOM 37 N LIG 1 -7.842 1.153 -2.039 0.00 0.00 -0.326 N ATOM 38 H LIG 1 -8.244 0.351 -2.511 0.00 0.00 +0.169 HD ATOM 39 C LIG 1 -6.620 1.563 -2.506 0.00 0.00 +0.254 A ATOM 40 O LIG 1 -6.063 0.980 -3.433 0.00 0.00 -0.268 OA ATOM 41 C LIG 1 -5.994 2.740 -1.816 0.00 0.00 +0.037 A ATOM 42 C LIG 1 -6.661 3.314 -0.788 0.00 0.00 -0.039 A ATOM 43 C LIG 1 -6.183 4.492 0.017 0.00 0.00 +0.044 C ATOM 44 C LIG 1 -7.950 2.781 -0.366 0.00 0.00 +0.024 A ENDBRANCH 34 41 ENDBRANCH 30 34 ENDBRANCH 1 32 BRANCH 4 45 ATOM 45 C LIG 1 -2.156 -2.687 0.072 0.00 0.00 +0.101 C ATOM 46 C LIG 1 -1.818 -3.477 -1.212 0.00 0.00 +0.031 C BRANCH 45 47 ATOM 47 N LIG 1 -1.637 -3.308 1.313 0.00 0.00 -0.290 NA ATOM 48 C LIG 1 -1.943 -2.485 2.512 0.00 0.00 +0.113 C ATOM 49 C LIG 1 -1.909 -3.304 3.810 0.00 0.00 +0.175 C ATOM 50 O LIG 1 -2.919 -4.321 3.838 0.00 0.00 -0.377 OA ATOM 51 C LIG 1 -3.230 -4.838 2.538 0.00 0.00 +0.175 C ATOM 52 C LIG 1 -2.069 -4.705 1.538 0.00 0.00 +0.113 C ENDBRANCH 45 47 ENDBRANCH 4 45 TORSDOF 11