REMARK Name = BDB011716 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.396 1.424 1.185 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.660 2.273 0.352 0.00 0.00 +0.017 A ATOM 3 C LIG 1 0.502 1.805 -0.287 0.00 0.00 -0.038 A ATOM 4 C LIG 1 1.243 2.740 -1.204 0.00 0.00 +0.044 C ATOM 5 C LIG 1 0.906 0.466 -0.077 0.00 0.00 +0.040 A ATOM 6 C LIG 1 0.127 -0.379 0.737 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -1.005 0.102 1.393 0.00 0.00 +0.014 A ENDROOT BRANCH 1 18 ATOM 8 C LIG 1 -4.537 -0.249 0.525 0.00 0.00 +0.177 C ATOM 9 C LIG 1 -6.034 -0.220 0.285 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -6.541 -1.127 -0.393 0.00 0.00 -0.273 OA ATOM 11 N LIG 1 -6.801 0.816 0.834 0.00 0.00 -0.264 N ATOM 12 C LIG 1 -6.343 1.960 1.636 0.00 0.00 +0.058 A ATOM 13 C LIG 1 -5.013 2.466 1.781 0.00 0.00 +0.058 A ATOM 14 C LIG 1 -4.808 3.636 2.558 0.00 0.00 +0.025 A ATOM 15 C LIG 1 -5.826 4.281 3.250 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -7.098 3.773 3.173 0.00 0.00 +0.002 A ATOM 17 N LIG 1 -3.821 1.943 1.157 0.00 0.00 -0.263 N ATOM 18 C LIG 1 -2.596 1.940 1.869 0.00 0.00 +0.251 C ATOM 19 O LIG 1 -2.420 2.301 3.030 0.00 0.00 -0.270 OA ATOM 20 C LIG 1 -7.339 2.644 2.386 0.00 0.00 +0.025 A ATOM 21 C LIG 1 -4.007 1.072 0.013 0.00 0.00 +0.145 C BRANCH 8 23 ATOM 22 C LIG 1 -3.822 -2.606 0.463 0.00 0.00 +0.230 C ATOM 23 N LIG 1 -3.953 -1.391 -0.190 0.00 0.00 -0.301 N ATOM 24 H LIG 1 -4.148 -1.449 -1.183 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -3.813 -2.709 1.689 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 C LIG 1 -3.646 -3.809 -0.489 0.00 0.00 +0.137 C ATOM 27 C LIG 1 -4.130 -5.106 0.162 0.00 0.00 +0.034 C BRANCH 26 29 ATOM 28 C LIG 1 -1.256 -4.070 0.033 0.00 0.00 +0.101 C ATOM 29 N LIG 1 -2.257 -3.890 -1.012 0.00 0.00 -0.309 NA ATOM 30 H LIG 1 -2.206 -4.687 -1.646 0.00 0.00 +0.122 HD ENDBRANCH 26 29 ENDBRANCH 22 26 ENDBRANCH 8 23 BRANCH 11 31 ATOM 31 C LIG 1 -8.256 0.675 0.554 0.00 0.00 +0.153 C BRANCH 31 32 ATOM 32 C LIG 1 -8.904 1.800 -0.251 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -10.166 2.365 0.130 0.00 0.00 -0.010 A ATOM 34 C LIG 1 -10.696 3.439 -0.641 0.00 0.00 -0.016 A ATOM 35 C LIG 1 -11.912 4.046 -0.284 0.00 0.00 +0.023 A ATOM 36 C LIG 1 -12.629 3.601 0.821 0.00 0.00 +0.018 A ATOM 37 C LIG 1 -12.152 2.546 1.581 0.00 0.00 +0.016 A ATOM 38 BR LIG 1 -14.261 4.431 1.288 0.00 0.00 -0.050 Br ATOM 39 C LIG 1 -10.010 3.905 -1.770 0.00 0.00 +0.012 A ATOM 40 C LIG 1 -8.821 3.313 -2.172 0.00 0.00 +0.046 A ATOM 41 C LIG 1 -10.943 1.934 1.236 0.00 0.00 +0.010 A ATOM 42 C LIG 1 -8.293 2.254 -1.438 0.00 0.00 +0.125 A BRANCH 42 43 ATOM 43 O LIG 1 -7.131 1.684 -1.897 0.00 0.00 -0.495 OA ATOM 44 C LIG 1 -7.420 0.740 -2.935 0.00 0.00 +0.277 C ENDBRANCH 42 43 ENDBRANCH 31 32 ENDBRANCH 11 31 ENDBRANCH 1 18 BRANCH 5 45 ATOM 45 C LIG 1 2.083 -0.119 -0.796 0.00 0.00 +0.251 C ATOM 46 N LIG 1 2.909 -1.061 -0.134 0.00 0.00 -0.263 N ATOM 47 C LIG 1 3.639 -2.035 -0.895 0.00 0.00 +0.058 A ATOM 48 C LIG 1 4.914 -2.582 -0.582 0.00 0.00 +0.058 A ATOM 49 C LIG 1 5.394 -3.566 -1.502 0.00 0.00 +0.025 A ATOM 50 C LIG 1 4.687 -4.021 -2.619 0.00 0.00 +0.002 A ATOM 51 C LIG 1 3.445 -3.501 -2.886 0.00 0.00 +0.002 A ATOM 52 N LIG 1 5.808 -2.223 0.526 0.00 0.00 -0.264 N ATOM 53 C LIG 1 5.665 -1.249 1.511 0.00 0.00 +0.242 C ATOM 54 O LIG 1 6.562 -1.044 2.346 0.00 0.00 -0.273 OA ATOM 55 C LIG 1 4.504 -0.290 1.567 0.00 0.00 +0.177 C ATOM 56 C LIG 1 2.938 -2.529 -2.034 0.00 0.00 +0.025 A ATOM 57 C LIG 1 3.188 -0.961 1.282 0.00 0.00 +0.145 C ATOM 58 O LIG 1 2.233 0.204 -1.978 0.00 0.00 -0.270 OA BRANCH 55 59 ATOM 59 N LIG 1 4.831 0.919 0.815 0.00 0.00 -0.301 N ATOM 60 H LIG 1 5.792 0.968 0.495 0.00 0.00 +0.150 HD ATOM 61 C LIG 1 4.206 2.108 1.121 0.00 0.00 +0.230 C ATOM 62 O LIG 1 3.209 2.156 1.845 0.00 0.00 -0.274 OA BRANCH 61 63 ATOM 63 C LIG 1 4.875 3.398 0.598 0.00 0.00 +0.137 C ATOM 64 C LIG 1 5.774 3.242 -0.626 0.00 0.00 +0.034 C BRANCH 63 65 ATOM 65 N LIG 1 5.525 4.129 1.711 0.00 0.00 -0.309 NA ATOM 66 H LIG 1 4.805 4.292 2.423 0.00 0.00 +0.122 HD ATOM 67 C LIG 1 6.628 3.415 2.343 0.00 0.00 +0.101 C ENDBRANCH 63 65 ENDBRANCH 61 63 ENDBRANCH 55 59 BRANCH 52 68 ATOM 68 C LIG 1 7.115 -2.909 0.619 0.00 0.00 +0.153 C BRANCH 68 69 ATOM 69 C LIG 1 8.263 -2.411 -0.268 0.00 0.00 +0.020 A ATOM 70 C LIG 1 9.456 -3.213 -0.341 0.00 0.00 -0.010 A ATOM 71 C LIG 1 10.554 -2.760 -1.127 0.00 0.00 -0.016 A ATOM 72 C LIG 1 11.730 -3.525 -1.228 0.00 0.00 +0.023 A ATOM 73 C LIG 1 11.845 -4.740 -0.559 0.00 0.00 +0.018 A ATOM 74 C LIG 1 10.797 -5.209 0.220 0.00 0.00 +0.016 A ATOM 75 BR LIG 1 13.437 -5.751 -0.705 0.00 0.00 -0.050 Br ATOM 76 C LIG 1 10.477 -1.536 -1.799 0.00 0.00 +0.012 A ATOM 77 C LIG 1 9.333 -0.756 -1.720 0.00 0.00 +0.046 A ATOM 78 C LIG 1 9.625 -4.452 0.333 0.00 0.00 +0.010 A ATOM 79 C LIG 1 8.227 -1.192 -0.984 0.00 0.00 +0.125 A BRANCH 79 80 ATOM 80 O LIG 1 7.134 -0.365 -0.915 0.00 0.00 -0.495 OA ATOM 81 C LIG 1 6.595 -0.064 -2.209 0.00 0.00 +0.277 C ENDBRANCH 79 80 ENDBRANCH 68 69 ENDBRANCH 52 68 ENDBRANCH 5 45 TORSDOF 14