REMARK Name = BDB011699 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.392 0.085 0.362 0.00 0.00 +0.037 A ATOM 2 C LIG 1 0.746 -0.945 1.058 0.00 0.00 +0.014 A ATOM 3 C LIG 1 -0.231 -1.704 0.413 0.00 0.00 +0.014 A ATOM 4 C LIG 1 -0.584 -1.399 -0.907 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.066 -0.373 -1.606 0.00 0.00 +0.014 A ATOM 6 C LIG 1 1.051 0.382 -0.963 0.00 0.00 +0.014 A ENDROOT BRANCH 1 17 ATOM 7 C LIG 1 5.108 -1.069 0.827 0.00 0.00 +0.177 C ATOM 8 C LIG 1 6.545 -0.657 0.590 0.00 0.00 +0.242 C ATOM 9 O LIG 1 7.393 -1.552 0.470 0.00 0.00 -0.273 OA ATOM 10 N LIG 1 6.890 0.691 0.487 0.00 0.00 -0.264 N ATOM 11 C LIG 1 6.085 1.831 0.907 0.00 0.00 +0.058 A ATOM 12 C LIG 1 4.664 1.946 0.899 0.00 0.00 +0.058 A ATOM 13 C LIG 1 4.088 3.191 1.276 0.00 0.00 +0.025 A ATOM 14 C LIG 1 4.838 4.273 1.724 0.00 0.00 +0.002 A ATOM 15 C LIG 1 6.203 4.141 1.815 0.00 0.00 +0.002 A ATOM 16 N LIG 1 3.725 0.929 0.484 0.00 0.00 -0.263 N ATOM 17 C LIG 1 2.433 0.869 1.061 0.00 0.00 +0.251 C ATOM 18 O LIG 1 2.100 1.391 2.122 0.00 0.00 -0.270 OA ATOM 19 C LIG 1 6.803 2.945 1.417 0.00 0.00 +0.025 A ATOM 20 C LIG 1 4.244 -0.276 -0.144 0.00 0.00 +0.145 C BRANCH 7 22 ATOM 21 C LIG 1 4.635 -2.052 3.063 0.00 0.00 +0.230 C ATOM 22 N LIG 1 4.713 -0.964 2.228 0.00 0.00 -0.301 N ATOM 23 H LIG 1 4.660 -0.038 2.635 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 4.716 -3.208 2.658 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 C LIG 1 4.340 -1.729 4.543 0.00 0.00 +0.137 C ATOM 26 C LIG 1 2.869 -1.359 4.696 0.00 0.00 +0.034 C BRANCH 25 28 ATOM 27 C LIG 1 6.593 -0.956 5.073 0.00 0.00 +0.101 C ATOM 28 N LIG 1 5.173 -0.628 5.071 0.00 0.00 -0.309 NA ATOM 29 H LIG 1 5.001 0.246 4.582 0.00 0.00 +0.122 HD ENDBRANCH 25 28 ENDBRANCH 21 25 ENDBRANCH 7 22 BRANCH 10 30 ATOM 30 C LIG 1 8.289 0.929 0.012 0.00 0.00 +0.153 C BRANCH 30 31 ATOM 31 C LIG 1 8.432 1.941 -1.134 0.00 0.00 +0.020 A ATOM 32 C LIG 1 7.742 1.766 -2.380 0.00 0.00 -0.009 A ATOM 33 C LIG 1 7.764 2.802 -3.354 0.00 0.00 -0.003 A ATOM 34 C LIG 1 7.014 2.639 -4.550 0.00 0.00 +0.026 A ATOM 35 C LIG 1 6.288 1.473 -4.806 0.00 0.00 +0.016 A ATOM 36 C LIG 1 6.316 0.435 -3.892 0.00 0.00 +0.002 A ATOM 37 BR LIG 1 6.915 3.986 -5.898 0.00 0.00 -0.050 Br ATOM 38 C LIG 1 8.547 3.942 -3.082 0.00 0.00 +0.013 A ATOM 39 C LIG 1 9.307 4.062 -1.918 0.00 0.00 +0.046 A ATOM 40 C LIG 1 7.039 0.581 -2.708 0.00 0.00 +0.009 A ATOM 41 C LIG 1 9.268 3.067 -0.950 0.00 0.00 +0.125 A BRANCH 41 42 ATOM 42 O LIG 1 10.000 3.108 0.209 0.00 0.00 -0.495 OA ATOM 43 C LIG 1 10.981 4.134 0.337 0.00 0.00 +0.277 C ENDBRANCH 41 42 ENDBRANCH 30 31 ENDBRANCH 10 30 ENDBRANCH 1 17 BRANCH 4 44 ATOM 44 C LIG 1 -1.590 -2.224 -1.606 0.00 0.00 +0.251 C ATOM 45 N LIG 1 -2.908 -2.228 -1.130 0.00 0.00 -0.263 N ATOM 46 C LIG 1 -3.854 -3.208 -1.577 0.00 0.00 +0.058 A ATOM 47 C LIG 1 -5.242 -2.943 -1.745 0.00 0.00 +0.058 A ATOM 48 C LIG 1 -6.085 -4.066 -1.921 0.00 0.00 +0.025 A ATOM 49 C LIG 1 -5.596 -5.372 -2.013 0.00 0.00 +0.002 A ATOM 50 C LIG 1 -4.237 -5.603 -1.931 0.00 0.00 +0.002 A ATOM 51 N LIG 1 -5.818 -1.604 -1.855 0.00 0.00 -0.264 N ATOM 52 C LIG 1 -5.026 -0.468 -2.087 0.00 0.00 +0.242 C ATOM 53 O LIG 1 -5.299 0.350 -2.978 0.00 0.00 -0.273 OA ATOM 54 C LIG 1 -4.035 -0.056 -1.005 0.00 0.00 +0.177 C ATOM 55 C LIG 1 -3.378 -4.532 -1.707 0.00 0.00 +0.025 A ATOM 56 C LIG 1 -3.443 -1.210 -0.233 0.00 0.00 +0.145 C ATOM 57 O LIG 1 -1.186 -2.851 -2.585 0.00 0.00 -0.270 OA BRANCH 54 58 ATOM 58 N LIG 1 -4.756 0.856 -0.113 0.00 0.00 -0.301 N ATOM 59 H LIG 1 -5.741 0.659 0.051 0.00 0.00 +0.150 HD ATOM 60 C LIG 1 -4.213 2.030 0.348 0.00 0.00 +0.230 C ATOM 61 O LIG 1 -3.070 2.390 0.068 0.00 0.00 -0.274 OA BRANCH 60 62 ATOM 62 C LIG 1 -5.176 2.862 1.228 0.00 0.00 +0.137 C ATOM 63 C LIG 1 -6.200 3.558 0.332 0.00 0.00 +0.034 C BRANCH 62 64 ATOM 64 N LIG 1 -4.437 3.884 1.995 0.00 0.00 -0.309 NA ATOM 65 H LIG 1 -3.727 4.284 1.374 0.00 0.00 +0.122 HD ATOM 66 C LIG 1 -3.753 3.301 3.146 0.00 0.00 +0.101 C ENDBRANCH 62 64 ENDBRANCH 60 62 ENDBRANCH 54 58 BRANCH 51 67 ATOM 67 C LIG 1 -7.196 -1.459 -2.366 0.00 0.00 +0.153 C BRANCH 67 68 ATOM 68 C LIG 1 -8.351 -1.787 -1.415 0.00 0.00 +0.020 A ATOM 69 C LIG 1 -9.569 -2.362 -1.943 0.00 0.00 -0.009 A ATOM 70 C LIG 1 -10.667 -2.619 -1.072 0.00 0.00 -0.003 A ATOM 71 C LIG 1 -11.855 -3.205 -1.590 0.00 0.00 +0.026 A ATOM 72 C LIG 1 -11.978 -3.530 -2.938 0.00 0.00 +0.016 A ATOM 73 C LIG 1 -10.931 -3.266 -3.799 0.00 0.00 +0.002 A ATOM 74 BR LIG 1 -13.386 -3.584 -0.512 0.00 0.00 -0.050 Br ATOM 75 C LIG 1 -10.537 -2.259 0.281 0.00 0.00 +0.013 A ATOM 76 C LIG 1 -9.379 -1.673 0.780 0.00 0.00 +0.046 A ATOM 77 C LIG 1 -9.757 -2.690 -3.311 0.00 0.00 +0.009 A ATOM 78 C LIG 1 -8.279 -1.450 -0.047 0.00 0.00 +0.125 A BRANCH 78 79 ATOM 79 O LIG 1 -7.145 -0.838 0.431 0.00 0.00 -0.495 OA ATOM 80 C LIG 1 -6.813 -1.175 1.785 0.00 0.00 +0.277 C ENDBRANCH 78 79 ENDBRANCH 67 68 ENDBRANCH 51 67 ENDBRANCH 4 44 TORSDOF 14