REMARK Name = BDB011704 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.792 0.276 -1.622 0.00 0.00 +0.010 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.094 1.327 -0.932 0.00 0.00 +0.010 C BRANCH 2 3 ATOM 3 C LIG 1 1.470 0.850 -0.455 0.00 0.00 +0.096 C BRANCH 3 4 ATOM 4 C LIG 1 2.406 0.425 -1.589 0.00 0.00 +0.220 C ATOM 5 N LIG 1 3.705 0.038 -1.231 0.00 0.00 -0.267 N ATOM 6 C LIG 1 4.030 -0.565 0.019 0.00 0.00 +0.058 A ATOM 7 C LIG 1 5.131 -0.133 0.803 0.00 0.00 +0.058 A ATOM 8 C LIG 1 5.295 -0.713 2.076 0.00 0.00 +0.025 A ATOM 9 C LIG 1 4.447 -1.724 2.537 0.00 0.00 +0.002 A ATOM 10 C LIG 1 3.413 -2.182 1.735 0.00 0.00 +0.002 A ATOM 11 N LIG 1 6.089 0.851 0.350 0.00 0.00 -0.264 N ATOM 12 C LIG 1 6.303 1.106 -1.014 0.00 0.00 +0.242 C ATOM 13 O LIG 1 6.570 2.221 -1.466 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 6.130 -0.081 -1.967 0.00 0.00 +0.177 C ATOM 15 C LIG 1 3.209 -1.607 0.485 0.00 0.00 +0.025 A ATOM 16 C LIG 1 4.652 -0.144 -2.336 0.00 0.00 +0.145 C ATOM 17 O LIG 1 2.060 0.517 -2.768 0.00 0.00 -0.275 OA BRANCH 14 18 ATOM 18 N LIG 1 6.668 -1.338 -1.433 0.00 0.00 -0.301 N ATOM 19 H LIG 1 6.955 -1.363 -0.461 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 6.860 -2.442 -2.228 0.00 0.00 +0.230 C ATOM 21 O LIG 1 6.629 -2.437 -3.438 0.00 0.00 -0.274 OA BRANCH 20 22 ATOM 22 C LIG 1 7.411 -3.672 -1.474 0.00 0.00 +0.137 C ATOM 23 C LIG 1 8.918 -3.505 -1.295 0.00 0.00 +0.034 C BRANCH 22 24 ATOM 24 N LIG 1 7.154 -4.915 -2.230 0.00 0.00 -0.309 NA ATOM 25 H LIG 1 7.382 -4.724 -3.211 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 5.751 -5.311 -2.159 0.00 0.00 +0.101 C ENDBRANCH 22 24 ENDBRANCH 20 22 ENDBRANCH 14 18 BRANCH 11 27 ATOM 27 C LIG 1 6.470 1.919 1.297 0.00 0.00 +0.153 C BRANCH 27 28 ATOM 28 C LIG 1 7.893 2.458 1.141 0.00 0.00 +0.020 A ATOM 29 C LIG 1 9.051 1.621 1.247 0.00 0.00 -0.010 A ATOM 30 C LIG 1 10.336 2.201 1.067 0.00 0.00 -0.016 A ATOM 31 C LIG 1 11.497 1.414 1.151 0.00 0.00 +0.023 A ATOM 32 C LIG 1 11.415 0.054 1.423 0.00 0.00 +0.018 A ATOM 33 C LIG 1 10.178 -0.541 1.619 0.00 0.00 +0.016 A ATOM 34 BR LIG 1 12.992 -0.981 1.543 0.00 0.00 -0.050 Br ATOM 35 C LIG 1 10.457 3.571 0.813 0.00 0.00 +0.012 A ATOM 36 C LIG 1 9.332 4.386 0.736 0.00 0.00 +0.046 A ATOM 37 C LIG 1 9.018 0.234 1.530 0.00 0.00 +0.010 A ATOM 38 C LIG 1 8.059 3.840 0.890 0.00 0.00 +0.125 A BRANCH 38 39 ATOM 39 O LIG 1 6.924 4.612 0.863 0.00 0.00 -0.495 OA ATOM 40 C LIG 1 6.959 5.729 -0.021 0.00 0.00 +0.277 C ENDBRANCH 38 39 ENDBRANCH 27 28 ENDBRANCH 11 27 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 41 ATOM 41 C LIG 1 -0.963 -1.046 -0.876 0.00 0.00 +0.096 C BRANCH 41 52 ATOM 42 C LIG 1 -5.349 -1.175 -0.681 0.00 0.00 +0.177 C ATOM 43 C LIG 1 -5.655 0.294 -0.432 0.00 0.00 +0.242 C ATOM 44 O LIG 1 -5.992 1.028 -1.369 0.00 0.00 -0.273 OA ATOM 45 N LIG 1 -5.553 0.725 0.884 0.00 0.00 -0.264 N ATOM 46 C LIG 1 -4.946 -0.050 1.928 0.00 0.00 +0.058 A ATOM 47 C LIG 1 -3.787 -0.846 1.730 0.00 0.00 +0.058 A ATOM 48 C LIG 1 -3.258 -1.549 2.833 0.00 0.00 +0.025 A ATOM 49 C LIG 1 -3.837 -1.477 4.099 0.00 0.00 +0.002 A ATOM 50 C LIG 1 -4.957 -0.688 4.296 0.00 0.00 +0.002 A ATOM 51 N LIG 1 -3.082 -0.909 0.475 0.00 0.00 -0.267 N ATOM 52 C LIG 1 -1.676 -0.877 0.460 0.00 0.00 +0.220 C ATOM 53 O LIG 1 -0.978 -0.665 1.456 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 -5.499 0.022 3.224 0.00 0.00 +0.025 A ATOM 55 C LIG 1 -3.838 -1.304 -0.720 0.00 0.00 +0.145 C BRANCH 42 57 ATOM 56 C LIG 1 -6.884 -2.538 -2.076 0.00 0.00 +0.230 C ATOM 57 N LIG 1 -5.947 -1.534 -1.973 0.00 0.00 -0.301 N ATOM 58 H LIG 1 -6.008 -0.768 -2.638 0.00 0.00 +0.150 HD ATOM 59 O LIG 1 -7.138 -3.317 -1.159 0.00 0.00 -0.274 OA BRANCH 56 60 ATOM 60 C LIG 1 -7.617 -2.586 -3.436 0.00 0.00 +0.137 C ATOM 61 C LIG 1 -9.001 -1.969 -3.232 0.00 0.00 +0.034 C BRANCH 60 63 ATOM 62 C LIG 1 -8.321 -4.186 -5.155 0.00 0.00 +0.101 C ATOM 63 N LIG 1 -7.639 -3.989 -3.888 0.00 0.00 -0.309 NA ATOM 64 H LIG 1 -8.070 -4.559 -3.157 0.00 0.00 +0.122 HD ENDBRANCH 60 63 ENDBRANCH 56 60 ENDBRANCH 42 57 BRANCH 45 65 ATOM 65 C LIG 1 -6.126 2.033 1.195 0.00 0.00 +0.153 C BRANCH 65 66 ATOM 66 C LIG 1 -7.652 2.194 1.244 0.00 0.00 +0.020 A ATOM 67 C LIG 1 -8.172 3.536 1.316 0.00 0.00 -0.010 A ATOM 68 C LIG 1 -9.577 3.736 1.343 0.00 0.00 -0.016 A ATOM 69 C LIG 1 -10.120 5.030 1.406 0.00 0.00 +0.023 A ATOM 70 C LIG 1 -9.290 6.145 1.443 0.00 0.00 +0.018 A ATOM 71 C LIG 1 -7.913 5.989 1.425 0.00 0.00 +0.016 A ATOM 72 BR LIG 1 -10.041 7.877 1.517 0.00 0.00 -0.050 Br ATOM 73 C LIG 1 -10.436 2.639 1.305 0.00 0.00 +0.012 A ATOM 74 C LIG 1 -9.935 1.341 1.257 0.00 0.00 +0.046 A ATOM 75 C LIG 1 -7.366 4.703 1.366 0.00 0.00 +0.010 A ATOM 76 C LIG 1 -8.558 1.104 1.236 0.00 0.00 +0.125 A BRANCH 76 77 ATOM 77 O LIG 1 -8.036 -0.161 1.232 0.00 0.00 -0.495 OA ATOM 78 C LIG 1 -8.916 -1.271 1.108 0.00 0.00 +0.277 C ENDBRANCH 76 77 ENDBRANCH 65 66 ENDBRANCH 45 65 ENDBRANCH 41 52 ENDBRANCH 1 41 TORSDOF 17