REMARK Name = BDB065419 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.594 -1.067 -0.409 0.00 0.00 -0.376 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.465 -0.193 -0.370 0.00 0.00 +0.188 C BRANCH 2 3 ATOM 3 C LIG 1 0.804 -0.940 -0.772 0.00 0.00 +0.188 C BRANCH 3 4 ATOM 4 O LIG 1 1.939 -0.091 -0.601 0.00 0.00 -0.375 OA BRANCH 4 5 ATOM 5 C LIG 1 3.167 -0.785 -0.839 0.00 0.00 +0.188 C BRANCH 5 6 ATOM 6 C LIG 1 3.694 -1.434 0.441 0.00 0.00 +0.188 C BRANCH 6 7 ATOM 7 O LIG 1 4.731 -2.352 0.102 0.00 0.00 -0.376 OA BRANCH 7 8 ATOM 8 C LIG 1 5.311 -2.959 1.260 0.00 0.00 +0.178 C BRANCH 8 9 ATOM 9 C LIG 1 6.332 -4.031 0.840 0.00 0.00 +0.129 C BRANCH 9 10 ATOM 10 N LIG 1 7.567 -3.448 0.282 0.00 0.00 -0.341 N ATOM 11 H LIG 1 7.938 -2.730 0.915 0.00 0.00 +0.146 HD BRANCH 10 12 ATOM 12 C LIG 1 7.473 -2.939 -1.022 0.00 0.00 +0.040 A ATOM 13 C LIG 1 7.840 -1.636 -1.329 0.00 0.00 +0.070 A ATOM 14 C LIG 1 8.300 -0.556 -0.460 0.00 0.00 +0.256 C ATOM 15 N LIG 1 8.506 0.540 -1.255 0.00 0.00 -0.222 N ATOM 16 C LIG 1 8.218 0.267 -2.564 0.00 0.00 +0.255 C ATOM 17 O LIG 1 8.316 0.991 -3.535 0.00 0.00 -0.270 OA ATOM 18 O LIG 1 8.425 -0.650 0.751 0.00 0.00 -0.269 OA ATOM 19 C LIG 1 7.772 -1.124 -2.616 0.00 0.00 +0.051 A ATOM 20 C LIG 1 7.343 -1.878 -3.688 0.00 0.00 +0.014 A ATOM 21 C LIG 1 6.963 -3.195 -3.418 0.00 0.00 +0.003 A ATOM 22 C LIG 1 7.034 -3.718 -2.105 0.00 0.00 +0.024 A BRANCH 15 23 ATOM 23 C LIG 1 8.989 1.834 -0.795 0.00 0.00 +0.171 C ATOM 24 C LIG 1 8.083 2.356 0.321 0.00 0.00 +0.240 C ATOM 25 O LIG 1 6.871 2.510 0.173 0.00 0.00 -0.273 OA ATOM 26 N LIG 1 8.675 2.602 1.535 0.00 0.00 -0.255 N ATOM 27 H LIG 1 8.059 2.951 2.257 0.00 0.00 +0.158 HD ATOM 28 C LIG 1 9.889 2.144 1.980 0.00 0.00 +0.219 C ATOM 29 O LIG 1 10.223 2.280 3.154 0.00 0.00 -0.275 OA ATOM 30 C LIG 1 10.757 1.421 0.981 0.00 0.00 +0.098 C ATOM 31 C LIG 1 10.472 1.864 -0.441 0.00 0.00 +0.041 C ENDBRANCH 15 23 ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 32 ATOM 32 C LIG 1 -1.842 -1.731 0.841 0.00 0.00 +0.178 C BRANCH 32 33 ATOM 33 C LIG 1 -2.753 -0.882 1.736 0.00 0.00 +0.132 C BRANCH 33 36 ATOM 34 O LIG 1 -4.964 -2.612 2.237 0.00 0.00 -0.274 OA ATOM 35 C LIG 1 -5.081 -1.689 1.433 0.00 0.00 +0.227 C ATOM 36 N LIG 1 -4.086 -0.772 1.178 0.00 0.00 -0.312 N ATOM 37 H LIG 1 -4.280 -0.058 0.482 0.00 0.00 +0.149 HD BRANCH 35 38 ATOM 38 C LIG 1 -6.333 -1.506 0.568 0.00 0.00 +0.181 C BRANCH 38 39 ATOM 39 N LIG 1 -6.590 -0.068 0.309 0.00 0.00 -0.285 NA ATOM 40 C LIG 1 -7.489 0.093 -0.836 0.00 0.00 +0.124 C ATOM 41 C LIG 1 -7.602 1.544 -1.195 0.00 0.00 +0.014 C ATOM 42 C LIG 1 -7.495 2.076 -2.430 0.00 0.00 +0.017 C ATOM 43 C LIG 1 -7.821 2.504 -0.071 0.00 0.00 +0.188 C ATOM 44 O LIG 1 -8.230 3.646 -0.270 0.00 0.00 -0.287 OA ATOM 45 C LIG 1 -7.532 2.002 1.308 0.00 0.00 +0.014 C ATOM 46 C LIG 1 -7.588 2.908 2.308 0.00 0.00 +0.017 C ATOM 47 C LIG 1 -7.219 0.545 1.490 0.00 0.00 +0.124 C BRANCH 46 48 ATOM 48 C LIG 1 -7.350 2.583 3.723 0.00 0.00 -0.011 A ATOM 49 C LIG 1 -8.316 1.995 4.560 0.00 0.00 +0.025 A ATOM 50 BR LIG 1 -10.081 1.615 3.959 0.00 0.00 -0.050 Br ATOM 51 C LIG 1 -8.004 1.673 5.886 0.00 0.00 +0.016 A ATOM 52 C LIG 1 -6.731 1.944 6.387 0.00 0.00 +0.001 A ATOM 53 C LIG 1 -5.769 2.538 5.569 0.00 0.00 +0.001 A ATOM 54 C LIG 1 -6.076 2.856 4.243 0.00 0.00 +0.009 A ENDBRANCH 46 48 BRANCH 42 55 ATOM 55 C LIG 1 -7.246 1.298 -3.651 0.00 0.00 -0.011 A ATOM 56 C LIG 1 -5.964 0.881 -4.053 0.00 0.00 +0.025 A ATOM 57 BR LIG 1 -4.400 1.321 -3.060 0.00 0.00 -0.050 Br ATOM 58 C LIG 1 -5.801 0.115 -5.212 0.00 0.00 +0.016 A ATOM 59 C LIG 1 -6.910 -0.232 -5.982 0.00 0.00 +0.001 A ATOM 60 C LIG 1 -8.182 0.192 -5.602 0.00 0.00 +0.001 A ATOM 61 C LIG 1 -8.352 0.948 -4.440 0.00 0.00 +0.009 A ENDBRANCH 42 55 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 18