REMARK Name = BDB001895 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.100 0.007 -1.503 0.00 0.00 -0.279 N ATOM 2 C LIG 1 1.167 0.460 -1.786 0.00 0.00 +0.303 C ATOM 3 N LIG 1 1.393 1.219 -2.884 0.00 0.00 -0.299 N ATOM 4 H LIG 1 2.390 1.363 -2.998 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 2.122 0.190 -1.057 0.00 0.00 -0.253 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 0.605 1.351 -4.097 0.00 0.00 +0.106 C BRANCH 6 7 ATOM 7 C LIG 1 0.871 2.683 -4.791 0.00 0.00 +0.023 C BRANCH 7 8 ATOM 8 C LIG 1 0.226 2.759 -6.179 0.00 0.00 +0.036 C BRANCH 8 9 ATOM 9 C LIG 1 -1.269 2.557 -6.154 0.00 0.00 -0.047 A ATOM 10 C LIG 1 -2.110 3.524 -5.585 0.00 0.00 +0.003 A ATOM 11 C LIG 1 -3.487 3.315 -5.524 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -4.041 2.143 -6.035 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -3.215 1.178 -6.611 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -1.836 1.385 -6.673 0.00 0.00 +0.003 A ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 3 6 BRANCH 1 15 ATOM 15 C LIG 1 -0.552 -1.185 -2.298 0.00 0.00 +0.095 C BRANCH 15 16 ATOM 16 C LIG 1 -2.007 -1.634 -2.026 0.00 0.00 +0.035 C BRANCH 16 17 ATOM 17 C LIG 1 -2.509 -2.720 -2.977 0.00 0.00 +0.122 C BRANCH 17 18 ATOM 18 C LIG 1 -3.942 -3.056 -2.679 0.00 0.00 +0.305 C ATOM 19 O LIG 1 -4.350 -3.680 -1.715 0.00 0.00 -0.251 OA BRANCH 18 20 ATOM 20 O LIG 1 -4.796 -2.585 -3.605 0.00 0.00 -0.481 OA ATOM 21 H LIG 1 -5.666 -2.913 -3.294 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 BRANCH 15 22 ATOM 22 C LIG 1 0.494 -2.353 -2.339 0.00 0.00 +0.131 C BRANCH 22 23 ATOM 23 N LIG 1 0.854 -3.058 -1.089 0.00 0.00 -0.283 N ATOM 24 C LIG 1 2.216 -3.380 -0.931 0.00 0.00 +0.302 C ATOM 25 N LIG 1 3.056 -2.328 -1.166 0.00 0.00 -0.299 N ATOM 26 H LIG 1 2.653 -1.413 -0.955 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 2.628 -4.495 -0.622 0.00 0.00 -0.253 OA BRANCH 23 28 ATOM 28 C LIG 1 -0.087 -4.091 -0.627 0.00 0.00 +0.118 C BRANCH 28 29 ATOM 29 C LIG 1 0.056 -4.534 0.828 0.00 0.00 +0.114 C BRANCH 29 30 ATOM 30 C LIG 1 -0.290 -3.435 1.799 0.00 0.00 +0.212 C ATOM 31 O LIG 1 -1.286 -2.725 1.701 0.00 0.00 -0.276 OA ATOM 32 N LIG 1 0.573 -3.343 2.854 0.00 0.00 -0.329 N ATOM 33 H LIG 1 1.463 -3.818 2.886 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 0.402 -2.664 3.600 0.00 0.00 +0.145 HD ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 23 28 BRANCH 25 35 ATOM 35 C LIG 1 4.491 -2.451 -1.036 0.00 0.00 +0.110 C BRANCH 35 36 ATOM 36 C LIG 1 5.233 -1.169 -1.431 0.00 0.00 +0.054 C BRANCH 36 37 ATOM 37 C LIG 1 4.982 -0.605 -2.818 0.00 0.00 -0.046 A ATOM 38 C LIG 1 5.287 0.745 -3.060 0.00 0.00 +0.005 A ATOM 39 C LIG 1 5.069 1.314 -4.316 0.00 0.00 +0.015 A ATOM 40 C LIG 1 4.548 0.536 -5.346 0.00 0.00 +0.018 A ATOM 41 BR LIG 1 4.227 1.310 -7.039 0.00 0.00 -0.050 Br ATOM 42 C LIG 1 4.257 -0.808 -5.132 0.00 0.00 +0.015 A ATOM 43 C LIG 1 4.482 -1.377 -3.876 0.00 0.00 +0.005 A ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 22 23 ENDBRANCH 15 22 ENDBRANCH 1 15 BRANCH 1 44 ATOM 44 C LIG 1 -1.110 1.014 -1.127 0.00 0.00 +0.132 C BRANCH 44 45 ATOM 45 C LIG 1 -0.783 2.138 -0.093 0.00 0.00 +0.095 C BRANCH 45 49 ATOM 46 N LIG 1 -2.762 1.589 1.906 0.00 0.00 -0.299 N ATOM 47 H LIG 1 -2.788 0.755 1.335 0.00 0.00 +0.150 HD ATOM 48 C LIG 1 -1.480 1.925 2.267 0.00 0.00 +0.303 C ATOM 49 N LIG 1 -0.542 1.619 1.284 0.00 0.00 -0.279 N ATOM 50 O LIG 1 -1.185 2.416 3.352 0.00 0.00 -0.253 OA BRANCH 49 51 ATOM 51 C LIG 1 0.845 1.455 1.734 0.00 0.00 +0.132 C BRANCH 51 52 ATOM 52 C LIG 1 1.095 0.289 2.725 0.00 0.00 +0.092 C BRANCH 52 53 ATOM 53 N LIG 1 0.697 0.639 4.085 0.00 0.00 -0.295 N ATOM 54 H LIG 1 0.016 1.395 4.171 0.00 0.00 +0.151 HD ATOM 55 C LIG 1 0.532 -0.311 5.047 0.00 0.00 +0.297 C ATOM 56 O LIG 1 0.700 -1.514 4.907 0.00 0.00 -0.253 OA ATOM 57 N LIG 1 0.156 0.228 6.233 0.00 0.00 -0.313 N ATOM 58 H LIG 1 0.205 -0.444 6.988 0.00 0.00 +0.146 HD ATOM 59 H LIG 1 0.621 1.102 6.441 0.00 0.00 +0.146 HD ENDBRANCH 52 53 BRANCH 52 60 ATOM 60 C LIG 1 2.584 -0.139 2.688 0.00 0.00 +0.035 C BRANCH 60 61 ATOM 61 C LIG 1 3.602 0.987 2.908 0.00 0.00 +0.122 C BRANCH 61 62 ATOM 62 C LIG 1 3.554 1.583 4.294 0.00 0.00 +0.305 C ATOM 63 O LIG 1 3.717 0.936 5.319 0.00 0.00 -0.251 OA BRANCH 62 64 ATOM 64 O LIG 1 3.349 2.918 4.321 0.00 0.00 -0.481 OA ATOM 65 H LIG 1 3.223 3.366 3.445 0.00 0.00 +0.295 HD ENDBRANCH 62 64 ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 52 60 ENDBRANCH 51 52 ENDBRANCH 49 51 BRANCH 46 66 ATOM 66 C LIG 1 -3.852 1.722 2.856 0.00 0.00 +0.106 C BRANCH 66 67 ATOM 67 C LIG 1 -3.836 0.654 3.953 0.00 0.00 +0.019 C BRANCH 67 68 ATOM 68 C LIG 1 -4.072 -0.756 3.401 0.00 0.00 +0.004 C BRANCH 68 70 ATOM 69 C LIG 1 -2.965 -1.986 5.341 0.00 0.00 +0.007 C ATOM 70 C LIG 1 -4.233 -1.823 4.500 0.00 0.00 -0.017 C ATOM 71 C LIG 1 -4.609 -3.167 3.871 0.00 0.00 +0.007 C ENDBRANCH 68 70 ENDBRANCH 67 68 ENDBRANCH 66 67 ENDBRANCH 46 66 ENDBRANCH 45 49 BRANCH 45 72 ATOM 72 C LIG 1 0.242 3.195 -0.578 0.00 0.00 +0.024 C BRANCH 72 73 ATOM 73 C LIG 1 0.234 4.481 0.266 0.00 0.00 +0.003 C BRANCH 73 74 ATOM 74 C LIG 1 1.542 5.281 0.155 0.00 0.00 +0.015 C BRANCH 74 75 ATOM 75 C LIG 1 2.753 4.644 0.852 0.00 0.00 +0.077 C BRANCH 75 76 ATOM 76 N LIG 1 2.645 4.621 2.319 0.00 0.00 -0.330 NA ATOM 77 H LIG 1 1.655 4.555 2.578 0.00 0.00 +0.118 HD ATOM 78 H LIG 1 2.902 5.554 2.662 0.00 0.00 +0.118 HD ENDBRANCH 75 76 ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 45 72 ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 36