REMARK Name = BDB011717 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.448 0.525 1.215 0.00 0.00 +0.040 A ATOM 2 C LIG 1 -1.263 1.493 0.210 0.00 0.00 -0.038 A ATOM 3 C LIG 1 -2.176 2.674 0.048 0.00 0.00 +0.044 C ATOM 4 C LIG 1 -0.194 1.323 -0.681 0.00 0.00 +0.017 A ATOM 5 C LIG 1 0.683 0.238 -0.541 0.00 0.00 +0.040 A ATOM 6 C LIG 1 0.513 -0.715 0.476 0.00 0.00 -0.038 A ATOM 7 C LIG 1 1.442 -1.882 0.658 0.00 0.00 +0.044 C ATOM 8 C LIG 1 -0.545 -0.537 1.372 0.00 0.00 +0.017 A ENDROOT BRANCH 1 19 ATOM 9 C LIG 1 -4.779 -1.618 0.767 0.00 0.00 +0.177 C ATOM 10 C LIG 1 -6.256 -1.422 0.509 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -6.816 -2.169 -0.307 0.00 0.00 -0.273 OA ATOM 12 N LIG 1 -6.931 -0.401 1.169 0.00 0.00 -0.264 N ATOM 13 C LIG 1 -6.404 0.404 2.264 0.00 0.00 +0.058 A ATOM 14 C LIG 1 -5.057 0.841 2.462 0.00 0.00 +0.058 A ATOM 15 C LIG 1 -4.819 1.766 3.513 0.00 0.00 +0.025 A ATOM 16 C LIG 1 -5.794 2.166 4.424 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -7.063 1.652 4.307 0.00 0.00 +0.002 A ATOM 18 N LIG 1 -3.906 0.487 1.651 0.00 0.00 -0.263 N ATOM 19 C LIG 1 -2.587 0.577 2.165 0.00 0.00 +0.251 C ATOM 20 O LIG 1 -2.277 0.684 3.351 0.00 0.00 -0.270 OA ATOM 21 C LIG 1 -7.351 0.792 3.249 0.00 0.00 +0.025 A ATOM 22 C LIG 1 -4.129 -0.283 0.437 0.00 0.00 +0.145 C BRANCH 9 24 ATOM 23 C LIG 1 -3.133 -3.339 0.053 0.00 0.00 +0.230 C ATOM 24 N LIG 1 -4.328 -2.691 -0.127 0.00 0.00 -0.301 N ATOM 25 H LIG 1 -5.038 -3.096 -0.736 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 -2.339 -3.019 0.935 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 -2.880 -4.499 -0.934 0.00 0.00 +0.137 C ATOM 28 C LIG 1 -3.690 -5.716 -0.496 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 29 C LIG 1 -0.663 -3.913 -1.741 0.00 0.00 +0.101 C ATOM 30 N LIG 1 -1.448 -4.865 -0.959 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 -1.112 -4.835 0.010 0.00 0.00 +0.122 HD ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 9 24 BRANCH 12 32 ATOM 32 C LIG 1 -8.362 -0.244 0.773 0.00 0.00 +0.153 C BRANCH 32 33 ATOM 33 C LIG 1 -8.798 1.178 0.414 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -8.188 1.896 -0.665 0.00 0.00 -0.010 A ATOM 35 C LIG 1 -8.578 3.239 -0.901 0.00 0.00 -0.016 A ATOM 36 C LIG 1 -7.987 3.990 -1.929 0.00 0.00 +0.023 A ATOM 37 C LIG 1 -7.024 3.422 -2.755 0.00 0.00 +0.018 A ATOM 38 C LIG 1 -6.645 2.100 -2.576 0.00 0.00 +0.016 A ATOM 39 BR LIG 1 -6.255 4.449 -4.143 0.00 0.00 -0.050 Br ATOM 40 C LIG 1 -9.574 3.826 -0.116 0.00 0.00 +0.012 A ATOM 41 C LIG 1 -10.219 3.102 0.883 0.00 0.00 +0.046 A ATOM 42 C LIG 1 -7.225 1.350 -1.548 0.00 0.00 +0.010 A ATOM 43 C LIG 1 -9.856 1.779 1.143 0.00 0.00 +0.125 A BRANCH 43 44 ATOM 44 O LIG 1 -10.470 0.995 2.088 0.00 0.00 -0.495 OA ATOM 45 C LIG 1 -11.626 1.515 2.737 0.00 0.00 +0.277 C ENDBRANCH 43 44 ENDBRANCH 32 33 ENDBRANCH 12 32 ENDBRANCH 1 19 BRANCH 5 46 ATOM 46 C LIG 1 1.761 0.091 -1.539 0.00 0.00 +0.251 C ATOM 47 N LIG 1 3.059 0.500 -1.179 0.00 0.00 -0.263 N ATOM 48 C LIG 1 4.136 0.328 -2.111 0.00 0.00 +0.058 A ATOM 49 C LIG 1 5.390 -0.214 -1.736 0.00 0.00 +0.058 A ATOM 50 C LIG 1 6.351 -0.459 -2.738 0.00 0.00 +0.025 A ATOM 51 C LIG 1 6.103 -0.154 -4.076 0.00 0.00 +0.002 A ATOM 52 C LIG 1 4.882 0.392 -4.441 0.00 0.00 +0.002 A ATOM 53 N LIG 1 5.729 -0.563 -0.390 0.00 0.00 -0.264 N ATOM 54 C LIG 1 5.306 0.150 0.728 0.00 0.00 +0.242 C ATOM 55 O LIG 1 5.308 -0.330 1.865 0.00 0.00 -0.273 OA ATOM 56 C LIG 1 4.724 1.540 0.492 0.00 0.00 +0.177 C ATOM 57 C LIG 1 3.908 0.622 -3.469 0.00 0.00 +0.025 A ATOM 58 C LIG 1 3.284 1.292 0.043 0.00 0.00 +0.145 C ATOM 59 O LIG 1 1.428 -0.437 -2.598 0.00 0.00 -0.270 OA BRANCH 56 60 ATOM 60 N LIG 1 5.513 2.395 -0.392 0.00 0.00 -0.301 N ATOM 61 H LIG 1 6.331 2.022 -0.871 0.00 0.00 +0.150 HD ATOM 62 C LIG 1 5.161 3.685 -0.702 0.00 0.00 +0.230 C ATOM 63 O LIG 1 4.202 4.256 -0.190 0.00 0.00 -0.274 OA BRANCH 62 64 ATOM 64 C LIG 1 6.102 4.359 -1.725 0.00 0.00 +0.135 C ATOM 65 C LIG 1 5.310 5.264 -2.662 0.00 0.00 +0.033 C BRANCH 64 66 ATOM 66 N LIG 1 6.844 3.340 -2.506 0.00 0.00 -0.320 NA ATOM 67 H LIG 1 6.169 2.810 -3.064 0.00 0.00 +0.119 HD ATOM 68 H LIG 1 7.436 3.822 -3.184 0.00 0.00 +0.119 HD ENDBRANCH 64 66 ENDBRANCH 62 64 ENDBRANCH 56 60 BRANCH 53 69 ATOM 69 C LIG 1 6.318 -1.885 -0.155 0.00 0.00 +0.153 C BRANCH 69 70 ATOM 70 C LIG 1 7.692 -1.975 0.511 0.00 0.00 +0.020 A ATOM 71 C LIG 1 8.055 -3.223 1.138 0.00 0.00 -0.010 A ATOM 72 C LIG 1 9.313 -3.332 1.783 0.00 0.00 -0.016 A ATOM 73 C LIG 1 9.700 -4.524 2.417 0.00 0.00 +0.023 A ATOM 74 C LIG 1 8.863 -5.632 2.413 0.00 0.00 +0.018 A ATOM 75 C LIG 1 7.631 -5.568 1.784 0.00 0.00 +0.016 A ATOM 76 BR LIG 1 9.409 -7.232 3.254 0.00 0.00 -0.050 Br ATOM 77 C LIG 1 10.186 -2.245 1.788 0.00 0.00 +0.012 A ATOM 78 C LIG 1 9.852 -1.055 1.147 0.00 0.00 +0.046 A ATOM 79 C LIG 1 7.235 -4.383 1.157 0.00 0.00 +0.010 A ATOM 80 C LIG 1 8.628 -0.912 0.490 0.00 0.00 +0.125 A BRANCH 80 81 ATOM 81 O LIG 1 8.284 0.227 -0.190 0.00 0.00 -0.495 OA ATOM 82 C LIG 1 9.289 1.219 -0.382 0.00 0.00 +0.277 C ENDBRANCH 80 81 ENDBRANCH 69 70 ENDBRANCH 53 69 ENDBRANCH 5 46 TORSDOF 14