REMARK Name = BDB001910 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.443 2.284 0.937 0.00 0.00 -0.279 N ATOM 2 C LIG 1 -0.208 2.883 0.685 0.00 0.00 +0.303 C ATOM 3 N LIG 1 -0.065 3.196 -0.642 0.00 0.00 -0.299 N ATOM 4 H LIG 1 -0.914 3.151 -1.188 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 0.609 3.211 1.537 0.00 0.00 -0.253 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 0.983 4.106 -1.070 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 C LIG 1 0.837 4.562 -2.526 0.00 0.00 +0.054 C BRANCH 7 8 ATOM 8 C LIG 1 -0.425 5.349 -2.821 0.00 0.00 -0.046 A ATOM 9 C LIG 1 -1.216 5.012 -3.930 0.00 0.00 +0.005 A ATOM 10 C LIG 1 -2.371 5.736 -4.225 0.00 0.00 +0.015 A ATOM 11 C LIG 1 -2.739 6.809 -3.422 0.00 0.00 +0.018 A ATOM 12 BR LIG 1 -4.302 7.792 -3.825 0.00 0.00 -0.050 Br ATOM 13 C LIG 1 -1.956 7.174 -2.332 0.00 0.00 +0.015 A ATOM 14 C LIG 1 -0.802 6.448 -2.036 0.00 0.00 +0.005 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 3 6 BRANCH 1 15 ATOM 15 C LIG 1 -1.516 0.850 0.615 0.00 0.00 +0.132 C BRANCH 15 16 ATOM 16 C LIG 1 -2.010 0.462 -0.814 0.00 0.00 +0.095 C BRANCH 16 17 ATOM 17 N LIG 1 -1.098 0.659 -1.973 0.00 0.00 -0.279 N ATOM 18 C LIG 1 0.278 0.552 -1.980 0.00 0.00 +0.303 C ATOM 19 N LIG 1 0.852 -0.134 -0.951 0.00 0.00 -0.299 N ATOM 20 H LIG 1 0.356 -0.969 -0.694 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 0.960 1.031 -2.890 0.00 0.00 -0.253 OA BRANCH 17 22 ATOM 22 C LIG 1 -1.744 1.044 -3.248 0.00 0.00 +0.132 C BRANCH 22 23 ATOM 23 C LIG 1 -1.616 -0.010 -4.396 0.00 0.00 +0.091 C BRANCH 23 24 ATOM 24 N LIG 1 -0.247 -0.042 -4.924 0.00 0.00 -0.310 N ATOM 25 H LIG 1 0.461 0.435 -4.363 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 0.224 -1.010 -5.787 0.00 0.00 +0.230 C ATOM 27 O LIG 1 -0.483 -1.913 -6.236 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 1.729 -0.916 -6.102 0.00 0.00 +0.140 C ATOM 29 N LIG 1 2.131 0.489 -6.394 0.00 0.00 -0.306 NA ATOM 30 H LIG 1 1.620 1.110 -5.765 0.00 0.00 +0.123 HD ATOM 31 C LIG 1 3.551 0.548 -6.036 0.00 0.00 +0.081 C ATOM 32 C LIG 1 3.639 -0.258 -4.755 0.00 0.00 +0.017 C ATOM 33 C LIG 1 2.610 -1.363 -4.937 0.00 0.00 +0.029 C ENDBRANCH 26 28 ENDBRANCH 23 24 BRANCH 23 34 ATOM 34 C LIG 1 -2.616 0.325 -5.533 0.00 0.00 +0.035 C BRANCH 34 35 ATOM 35 C LIG 1 -3.497 -0.860 -5.927 0.00 0.00 +0.122 C BRANCH 35 36 ATOM 36 C LIG 1 -4.572 -1.093 -4.908 0.00 0.00 +0.305 C ATOM 37 O LIG 1 -4.424 -1.610 -3.812 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -5.774 -0.621 -5.296 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -6.385 -0.845 -4.566 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 23 34 ENDBRANCH 22 23 ENDBRANCH 17 22 BRANCH 19 40 ATOM 40 C LIG 1 2.300 -0.205 -0.916 0.00 0.00 +0.106 C BRANCH 40 41 ATOM 41 C LIG 1 2.837 -0.765 0.397 0.00 0.00 +0.019 C BRANCH 41 42 ATOM 42 C LIG 1 4.364 -0.610 0.449 0.00 0.00 +0.005 C BRANCH 42 43 ATOM 43 C LIG 1 5.088 -1.341 1.598 0.00 0.00 -0.011 C ATOM 44 C LIG 1 4.653 -0.865 2.997 0.00 0.00 +0.003 C ATOM 45 C LIG 1 4.924 -1.886 4.108 0.00 0.00 +0.000 C ATOM 46 C LIG 1 6.112 -2.785 3.789 0.00 0.00 +0.000 C ATOM 47 C LIG 1 5.880 -3.585 2.502 0.00 0.00 +0.000 C ATOM 48 C LIG 1 4.996 -2.867 1.474 0.00 0.00 +0.003 C ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 19 40 ENDBRANCH 16 17 BRANCH 16 49 ATOM 49 C LIG 1 -2.551 -0.983 -0.785 0.00 0.00 +0.024 C BRANCH 49 50 ATOM 50 C LIG 1 -4.038 -1.018 -0.404 0.00 0.00 +0.003 C BRANCH 50 51 ATOM 51 C LIG 1 -4.483 -2.357 0.194 0.00 0.00 +0.015 C BRANCH 51 52 ATOM 52 C LIG 1 -3.903 -2.640 1.581 0.00 0.00 +0.077 C BRANCH 52 53 ATOM 53 N LIG 1 -4.222 -1.563 2.510 0.00 0.00 -0.330 NA ATOM 54 H LIG 1 -5.059 -1.803 3.039 0.00 0.00 +0.118 HD ATOM 55 H LIG 1 -3.464 -1.476 3.202 0.00 0.00 +0.118 HD ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 16 49 ENDBRANCH 15 16 ENDBRANCH 1 15 BRANCH 1 56 ATOM 56 C LIG 1 -2.191 2.708 2.147 0.00 0.00 +0.095 C BRANCH 56 57 ATOM 57 C LIG 1 -2.216 4.247 2.357 0.00 0.00 +0.035 C BRANCH 57 58 ATOM 58 C LIG 1 -2.802 5.000 1.160 0.00 0.00 +0.122 C BRANCH 58 59 ATOM 59 C LIG 1 -2.887 6.479 1.449 0.00 0.00 +0.305 C ATOM 60 O LIG 1 -2.053 7.300 1.092 0.00 0.00 -0.251 OA BRANCH 59 61 ATOM 61 O LIG 1 -3.980 6.817 2.170 0.00 0.00 -0.481 OA ATOM 62 H LIG 1 -4.567 6.074 2.398 0.00 0.00 +0.295 HD ENDBRANCH 59 61 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 56 57 BRANCH 56 63 ATOM 63 C LIG 1 -1.935 1.955 3.501 0.00 0.00 +0.131 C BRANCH 63 64 ATOM 64 N LIG 1 -0.659 1.254 3.685 0.00 0.00 -0.283 N ATOM 65 C LIG 1 -0.689 -0.131 3.813 0.00 0.00 +0.302 C ATOM 66 N LIG 1 0.532 -0.727 3.994 0.00 0.00 -0.299 N ATOM 67 H LIG 1 1.323 -0.269 3.566 0.00 0.00 +0.150 HD ATOM 68 O LIG 1 -1.728 -0.790 3.822 0.00 0.00 -0.253 OA BRANCH 66 69 ATOM 69 C LIG 1 0.666 -2.107 4.406 0.00 0.00 +0.106 C BRANCH 69 70 ATOM 70 C LIG 1 1.173 -3.030 3.306 0.00 0.00 +0.023 C BRANCH 70 71 ATOM 71 C LIG 1 0.134 -3.342 2.225 0.00 0.00 +0.036 C BRANCH 71 72 ATOM 72 C LIG 1 0.656 -4.192 1.082 0.00 0.00 -0.047 A ATOM 73 C LIG 1 1.620 -5.194 1.261 0.00 0.00 +0.005 A ATOM 74 C LIG 1 2.078 -5.957 0.181 0.00 0.00 +0.015 A ATOM 75 C LIG 1 1.555 -5.739 -1.089 0.00 0.00 +0.018 A ATOM 76 BR LIG 1 2.176 -6.764 -2.550 0.00 0.00 -0.050 Br ATOM 77 C LIG 1 0.572 -4.776 -1.286 0.00 0.00 +0.015 A ATOM 78 C LIG 1 0.124 -4.016 -0.203 0.00 0.00 +0.005 A ENDBRANCH 71 72 ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 66 69 BRANCH 64 79 ATOM 79 C LIG 1 0.470 2.066 4.177 0.00 0.00 +0.118 C BRANCH 79 80 ATOM 80 C LIG 1 0.612 2.017 5.696 0.00 0.00 +0.114 C BRANCH 80 81 ATOM 81 C LIG 1 1.921 2.643 6.109 0.00 0.00 +0.212 C ATOM 82 O LIG 1 2.027 3.801 6.490 0.00 0.00 -0.276 OA ATOM 83 N LIG 1 3.014 1.832 5.996 0.00 0.00 -0.329 N ATOM 84 H LIG 1 3.886 2.216 6.342 0.00 0.00 +0.145 HD ATOM 85 H LIG 1 2.925 0.826 5.978 0.00 0.00 +0.145 HD ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 64 79 ENDBRANCH 63 64 ENDBRANCH 56 63 ENDBRANCH 1 56 TORSDOF 37