REMARK Name = BDB060265 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.827 2.950 0.625 0.00 0.00 +0.159 C ATOM 2 C LIG 1 0.442 3.430 -0.792 0.00 0.00 +0.234 C ATOM 3 O LIG 1 1.324 3.630 -1.634 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -0.847 3.670 -1.166 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -0.885 4.009 -2.129 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -2.153 3.218 -0.654 0.00 0.00 +0.170 C ATOM 7 C LIG 1 -3.216 3.518 -1.743 0.00 0.00 +0.237 C ATOM 8 O LIG 1 -3.021 4.415 -2.570 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -4.410 2.838 -1.688 0.00 0.00 -0.286 N ATOM 10 C LIG 1 -4.731 1.619 -0.942 0.00 0.00 +0.165 C ATOM 11 C LIG 1 -6.253 1.684 -0.832 0.00 0.00 +0.070 C ATOM 12 C LIG 1 -6.662 2.269 -2.179 0.00 0.00 +0.186 C ATOM 13 F LIG 1 -6.713 1.257 -3.088 0.00 0.00 -0.244 F ATOM 14 C LIG 1 -4.284 0.360 -1.725 0.00 0.00 +0.234 C ATOM 15 O LIG 1 -3.761 0.394 -2.837 0.00 0.00 -0.274 OA ATOM 16 N LIG 1 -4.491 -0.871 -1.157 0.00 0.00 -0.302 N ATOM 17 H LIG 1 -4.325 -1.605 -1.839 0.00 0.00 +0.150 HD ATOM 18 C LIG 1 -4.053 -1.198 0.207 0.00 0.00 +0.159 C ATOM 19 C LIG 1 -2.945 -2.277 0.103 0.00 0.00 +0.234 C ATOM 20 O LIG 1 -2.791 -3.179 0.924 0.00 0.00 -0.274 OA ATOM 21 N LIG 1 -2.062 -2.102 -0.937 0.00 0.00 -0.300 N ATOM 22 H LIG 1 -2.228 -1.375 -1.635 0.00 0.00 +0.150 HD ATOM 23 C LIG 1 -1.042 -3.103 -1.295 0.00 0.00 +0.187 C ATOM 24 C LIG 1 -0.021 -2.353 -2.161 0.00 0.00 +0.236 C ATOM 25 O LIG 1 -0.372 -1.421 -2.888 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 1.288 -2.722 -2.162 0.00 0.00 -0.305 N ATOM 27 H LIG 1 1.876 -2.154 -2.772 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 1.993 -3.598 -1.242 0.00 0.00 +0.200 C ATOM 29 C LIG 1 3.465 -3.176 -1.166 0.00 0.00 +0.231 C ATOM 30 O LIG 1 3.952 -2.377 -1.962 0.00 0.00 -0.274 OA ATOM 31 N LIG 1 4.165 -3.788 -0.155 0.00 0.00 -0.303 N ATOM 32 H LIG 1 3.630 -4.325 0.520 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 5.518 -3.446 0.300 0.00 0.00 +0.159 C ATOM 34 C LIG 1 5.455 -2.615 1.599 0.00 0.00 +0.234 C ATOM 35 O LIG 1 5.988 -3.060 2.621 0.00 0.00 -0.274 OA ATOM 36 N LIG 1 4.798 -1.430 1.689 0.00 0.00 -0.302 N ATOM 37 H LIG 1 4.973 -1.003 2.597 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 4.470 -0.449 0.649 0.00 0.00 +0.159 C ATOM 39 C LIG 1 2.970 -0.110 0.657 0.00 0.00 +0.032 C ATOM 40 C LIG 1 2.498 0.573 1.946 0.00 0.00 +0.002 C ATOM 41 C LIG 1 0.978 0.757 2.034 0.00 0.00 +0.002 C ATOM 42 C LIG 1 -5.528 3.226 -2.539 0.00 0.00 +0.145 C ATOM 43 C LIG 1 0.303 1.532 0.896 0.00 0.00 +0.032 C ENDROOT BRANCH 1 46 ATOM 44 C LIG 1 0.540 5.386 3.519 0.00 0.00 +0.109 C ATOM 45 C LIG 1 1.054 4.187 2.774 0.00 0.00 +0.211 C ATOM 46 N LIG 1 0.387 3.955 1.592 0.00 0.00 -0.304 N ATOM 47 H LIG 1 -0.059 4.788 1.201 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 1.987 3.508 3.185 0.00 0.00 -0.276 OA ENDBRANCH 1 46 BRANCH 38 49 ATOM 49 C LIG 1 5.362 0.792 0.856 0.00 0.00 +0.231 C ATOM 50 O LIG 1 6.087 0.937 1.838 0.00 0.00 -0.274 OA ATOM 51 N LIG 1 5.316 1.743 -0.121 0.00 0.00 -0.328 N ATOM 52 H LIG 1 4.776 1.659 -0.974 0.00 0.00 +0.145 HD ATOM 53 H LIG 1 5.923 2.550 -0.016 0.00 0.00 +0.145 HD ENDBRANCH 38 49 BRANCH 23 54 ATOM 54 C LIG 1 -1.691 -4.279 -2.067 0.00 0.00 +0.141 C ATOM 55 C LIG 1 -0.709 -5.364 -2.489 0.00 0.00 +0.040 C BRANCH 54 56 ATOM 56 O LIG 1 -2.700 -4.939 -1.283 0.00 0.00 -0.390 OA ATOM 57 H LIG 1 -2.633 -4.635 -0.355 0.00 0.00 +0.210 HD ENDBRANCH 54 56 ENDBRANCH 23 54 BRANCH 6 58 ATOM 58 C LIG 1 -2.631 3.870 0.645 0.00 0.00 +0.152 C BRANCH 58 59 ATOM 59 C LIG 1 -2.488 5.361 0.595 0.00 0.00 +0.307 C ATOM 60 O LIG 1 -1.468 5.978 0.859 0.00 0.00 -0.251 OA BRANCH 59 61 ATOM 61 O LIG 1 -3.605 5.988 0.189 0.00 0.00 -0.481 OA ATOM 62 H LIG 1 -3.346 6.928 0.089 0.00 0.00 +0.295 HD ENDBRANCH 59 61 ENDBRANCH 58 59 ENDBRANCH 6 58 BRANCH 18 63 ATOM 63 C LIG 1 -5.246 -1.678 1.046 0.00 0.00 +0.043 C BRANCH 63 64 ATOM 64 C LIG 1 -5.013 -1.607 2.559 0.00 0.00 +0.123 C BRANCH 64 65 ATOM 65 C LIG 1 -4.949 -0.183 3.061 0.00 0.00 +0.305 C ATOM 66 O LIG 1 -4.917 0.809 2.344 0.00 0.00 -0.251 OA BRANCH 65 67 ATOM 67 O LIG 1 -4.904 -0.101 4.407 0.00 0.00 -0.481 OA ATOM 68 H LIG 1 -4.935 -0.960 4.871 0.00 0.00 +0.295 HD ENDBRANCH 65 67 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 18 63 BRANCH 33 69 ATOM 69 C LIG 1 6.515 -2.949 -0.753 0.00 0.00 +0.043 C BRANCH 69 70 ATOM 70 C LIG 1 7.941 -2.886 -0.208 0.00 0.00 +0.123 C BRANCH 70 71 ATOM 71 C LIG 1 8.893 -2.422 -1.280 0.00 0.00 +0.305 C ATOM 72 O LIG 1 9.192 -1.253 -1.466 0.00 0.00 -0.251 OA BRANCH 71 73 ATOM 73 O LIG 1 9.363 -3.425 -2.054 0.00 0.00 -0.481 OA ATOM 74 H LIG 1 9.039 -4.310 -1.804 0.00 0.00 +0.295 HD ENDBRANCH 71 73 ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 33 69 TORSDOF 15