REMARK Name = BDB058715 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.427 -1.446 0.045 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.177 -0.083 -0.580 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.735 1.194 -0.204 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -2.148 2.160 -1.021 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -2.431 3.529 -0.918 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -3.354 3.927 0.050 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.961 3.000 0.887 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -3.736 5.598 0.212 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -1.267 1.513 -1.847 0.00 0.00 -0.349 N ATOM 10 H LIG 1 -0.626 1.987 -2.470 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -3.655 1.637 0.773 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -1.314 0.152 -1.656 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 -0.501 -0.790 -2.392 0.00 0.00 +0.354 C ATOM 14 O LIG 1 0.002 -1.811 -1.952 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 -0.370 -0.425 -3.691 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -1.020 0.241 -3.976 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 -3.847 -1.595 0.661 0.00 0.00 +0.239 C ATOM 18 N LIG 1 -4.852 -1.778 -0.279 0.00 0.00 -0.309 N ATOM 19 H LIG 1 -4.550 -2.058 -1.204 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -4.063 -1.518 1.871 0.00 0.00 -0.273 OA BRANCH 18 21 ATOM 21 C LIG 1 -6.268 -2.013 0.047 0.00 0.00 +0.026 C ATOM 22 C LIG 1 -7.043 -2.133 -1.278 0.00 0.00 +0.031 C ATOM 23 C LIG 1 -6.436 -3.322 0.833 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -6.861 -0.838 0.840 0.00 0.00 +0.031 C ENDBRANCH 18 21 ENDBRANCH 1 17 BRANCH 1 25 ATOM 25 N LIG 1 -1.387 -1.799 1.020 0.00 0.00 -0.284 N ATOM 26 C LIG 1 -1.120 -3.145 1.185 0.00 0.00 +0.329 C ATOM 27 O LIG 1 -1.651 -4.057 0.562 0.00 0.00 -0.279 OA BRANCH 25 28 ATOM 28 C LIG 1 -0.957 -0.854 2.048 0.00 0.00 +0.143 C BRANCH 28 32 ATOM 29 C LIG 1 2.208 1.816 0.764 0.00 0.00 +0.121 A ATOM 30 C LIG 1 2.257 0.464 0.431 0.00 0.00 +0.046 A ATOM 31 C LIG 1 1.245 -0.404 0.853 0.00 0.00 +0.009 A ATOM 32 C LIG 1 0.158 0.066 1.602 0.00 0.00 -0.030 A ATOM 33 C LIG 1 0.137 1.419 1.966 0.00 0.00 +0.009 A ATOM 34 C LIG 1 1.152 2.283 1.547 0.00 0.00 +0.046 A BRANCH 29 35 ATOM 35 O LIG 1 3.129 2.765 0.415 0.00 0.00 -0.487 OA BRANCH 35 36 ATOM 36 C LIG 1 4.059 2.445 -0.628 0.00 0.00 +0.268 C BRANCH 36 39 ATOM 37 C LIG 1 7.212 0.255 -0.519 0.00 0.00 +0.162 A ATOM 38 C LIG 1 6.010 0.850 -0.954 0.00 0.00 +0.168 A ATOM 39 C LIG 1 5.306 1.748 -0.128 0.00 0.00 +0.035 A ATOM 40 C LIG 1 5.811 2.025 1.151 0.00 0.00 +0.011 A ATOM 41 C LIG 1 6.978 1.413 1.600 0.00 0.00 +0.004 A ATOM 42 C LIG 1 7.676 0.534 0.770 0.00 0.00 +0.049 A BRANCH 37 44 ATOM 43 C LIG 1 9.125 -1.081 -1.030 0.00 0.00 +0.277 C ATOM 44 O LIG 1 7.861 -0.556 -1.413 0.00 0.00 -0.491 OA ENDBRANCH 37 44 BRANCH 38 45 ATOM 45 O LIG 1 5.495 0.649 -2.215 0.00 0.00 -0.491 OA ATOM 46 C LIG 1 5.242 -0.727 -2.502 0.00 0.00 +0.277 C ENDBRANCH 38 45 ENDBRANCH 36 39 ENDBRANCH 35 36 ENDBRANCH 29 35 ENDBRANCH 28 32 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 13