REMARK Name = BDB017501 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.373 -1.926 -1.947 0.00 0.00 +0.200 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.051 -1.774 -1.747 0.00 0.00 -0.284 N ATOM 3 H LIG 1 0.754 -1.044 -1.111 0.00 0.00 +0.155 HD ATOM 4 C LIG 1 0.011 -2.470 -2.337 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.114 -3.430 -3.096 0.00 0.00 -0.274 OA BRANCH 2 13 ATOM 6 C LIG 1 7.193 -2.063 0.329 0.00 0.00 +0.237 C ATOM 7 N LIG 1 6.932 -1.375 -0.871 0.00 0.00 -0.280 N ATOM 8 C LIG 1 5.821 -0.413 -0.842 0.00 0.00 +0.193 C ATOM 9 C LIG 1 4.653 -1.237 -1.327 0.00 0.00 -0.012 A ATOM 10 C LIG 1 5.188 -2.291 -2.094 0.00 0.00 -0.025 A ATOM 11 C LIG 1 4.375 -3.167 -2.785 0.00 0.00 +0.007 A ATOM 12 C LIG 1 2.990 -2.999 -2.688 0.00 0.00 +0.023 A ATOM 13 C LIG 1 2.436 -1.981 -1.892 0.00 0.00 +0.034 A ATOM 14 C LIG 1 3.281 -1.095 -1.202 0.00 0.00 +0.029 A ATOM 15 C LIG 1 6.694 -2.284 -1.994 0.00 0.00 +0.144 C ATOM 16 O LIG 1 6.377 -2.151 1.244 0.00 0.00 -0.274 OA BRANCH 8 17 ATOM 17 C LIG 1 5.729 0.576 0.344 0.00 0.00 +0.242 C ATOM 18 N LIG 1 4.593 1.375 0.305 0.00 0.00 -0.279 N ATOM 19 H LIG 1 4.127 1.448 -0.594 0.00 0.00 +0.155 HD ATOM 20 O LIG 1 6.673 0.764 1.110 0.00 0.00 -0.273 OA BRANCH 18 21 ATOM 21 C LIG 1 4.191 2.344 1.256 0.00 0.00 +0.105 A ATOM 22 C LIG 1 4.617 2.418 2.583 0.00 0.00 +0.147 A ATOM 23 F LIG 1 5.418 1.490 3.120 0.00 0.00 -0.203 F ATOM 24 C LIG 1 4.151 3.426 3.435 0.00 0.00 +0.040 A ATOM 25 C LIG 1 3.239 4.377 2.975 0.00 0.00 +0.006 A ATOM 26 C LIG 1 2.773 4.301 1.663 0.00 0.00 +0.040 A ATOM 27 C LIG 1 3.245 3.287 0.827 0.00 0.00 +0.147 A ATOM 28 F LIG 1 2.771 3.219 -0.429 0.00 0.00 -0.203 F ENDBRANCH 18 21 ENDBRANCH 8 17 BRANCH 6 29 ATOM 29 C LIG 1 8.657 -2.570 0.436 0.00 0.00 +0.162 C BRANCH 29 30 ATOM 30 N LIG 1 9.417 -1.391 0.850 0.00 0.00 -0.302 N ATOM 31 H LIG 1 9.218 -1.017 1.774 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 9.893 -0.481 -0.072 0.00 0.00 +0.230 C ATOM 33 O LIG 1 9.934 -0.701 -1.282 0.00 0.00 -0.274 OA BRANCH 32 34 ATOM 34 C LIG 1 10.376 0.839 0.566 0.00 0.00 +0.137 C ATOM 35 C LIG 1 10.644 1.915 -0.484 0.00 0.00 +0.034 C BRANCH 34 36 ATOM 36 N LIG 1 11.520 0.598 1.480 0.00 0.00 -0.309 NA ATOM 37 H LIG 1 11.756 1.478 1.934 0.00 0.00 +0.122 HD ATOM 38 C LIG 1 12.706 0.087 0.800 0.00 0.00 +0.101 C ENDBRANCH 34 36 ENDBRANCH 32 34 ENDBRANCH 29 30 BRANCH 29 39 ATOM 39 C LIG 1 8.798 -3.717 1.464 0.00 0.00 +0.015 C ATOM 40 C LIG 1 8.090 -4.982 0.960 0.00 0.00 +0.010 C BRANCH 39 42 ATOM 41 C LIG 1 11.162 -4.449 0.701 0.00 0.00 +0.004 C ATOM 42 C LIG 1 10.264 -4.024 1.851 0.00 0.00 +0.002 C ENDBRANCH 39 42 ENDBRANCH 29 39 ENDBRANCH 6 29 ENDBRANCH 2 13 ENDBRANCH 1 4 BRANCH 1 43 ATOM 43 N LIG 1 -1.328 -0.657 -1.218 0.00 0.00 -0.306 N ATOM 44 H LIG 1 -1.370 0.182 -1.784 0.00 0.00 +0.149 HD ATOM 45 C LIG 1 -1.686 -0.580 0.117 0.00 0.00 +0.225 C ATOM 46 O LIG 1 -1.892 -1.598 0.777 0.00 0.00 -0.275 OA BRANCH 45 47 ATOM 47 C LIG 1 -1.668 0.825 0.750 0.00 0.00 +0.087 C ATOM 48 C LIG 1 -2.392 1.865 -0.084 0.00 0.00 -0.010 A ATOM 49 C LIG 1 -3.707 2.038 0.374 0.00 0.00 +0.041 A ATOM 50 C LIG 1 -4.568 2.886 -0.304 0.00 0.00 +0.027 A ATOM 51 C LIG 1 -4.115 3.582 -1.442 0.00 0.00 -0.041 A ATOM 52 C LIG 1 -2.772 3.450 -1.841 0.00 0.00 +0.004 A ATOM 53 N LIG 1 -3.887 1.319 1.573 0.00 0.00 -0.269 N ATOM 54 C LIG 1 -4.983 1.127 2.394 0.00 0.00 +0.234 C ATOM 55 O LIG 1 -4.829 0.694 3.547 0.00 0.00 -0.274 OA ATOM 56 C LIG 1 -1.905 2.590 -1.167 0.00 0.00 +0.007 A ATOM 57 C LIG 1 -2.566 0.827 2.007 0.00 0.00 +0.134 C ATOM 58 C LIG 1 -0.222 1.206 1.077 0.00 0.00 +0.027 C BRANCH 51 59 ATOM 59 C LIG 1 -5.064 4.513 -2.172 0.00 0.00 +0.070 C BRANCH 59 60 ATOM 60 C LIG 1 -5.072 4.420 -3.686 0.00 0.00 -0.043 A ATOM 61 C LIG 1 -5.143 5.598 -4.452 0.00 0.00 +0.007 A ATOM 62 C LIG 1 -5.190 5.533 -5.846 0.00 0.00 +0.038 A ATOM 63 C LIG 1 -5.173 4.298 -6.479 0.00 0.00 +0.123 A ATOM 64 F LIG 1 -5.211 4.238 -7.816 0.00 0.00 -0.205 F ATOM 65 C LIG 1 -5.125 3.120 -5.742 0.00 0.00 +0.038 A ATOM 66 C LIG 1 -5.085 3.179 -4.346 0.00 0.00 +0.007 A ENDBRANCH 59 60 ENDBRANCH 51 59 BRANCH 54 67 ATOM 67 C LIG 1 -6.405 1.414 1.901 0.00 0.00 +0.181 C BRANCH 67 68 ATOM 68 N LIG 1 -6.721 0.694 0.651 0.00 0.00 -0.287 NA ATOM 69 C LIG 1 -6.644 -0.796 0.759 0.00 0.00 +0.085 C ATOM 70 C LIG 1 -7.060 -1.483 -0.577 0.00 0.00 +0.101 C ATOM 71 N LIG 1 -8.312 -1.018 -1.192 0.00 0.00 -0.311 NA ATOM 72 H LIG 1 -8.390 -1.409 -2.129 0.00 0.00 +0.122 HD ATOM 73 C LIG 1 -8.371 0.453 -1.244 0.00 0.00 +0.065 C ATOM 74 C LIG 1 -7.494 1.001 -2.377 0.00 0.00 +0.025 C ATOM 75 C LIG 1 -8.027 1.117 0.118 0.00 0.00 +0.103 C BRANCH 69 76 ATOM 76 C LIG 1 -7.272 -1.490 2.021 0.00 0.00 +0.105 C BRANCH 76 77 ATOM 77 N LIG 1 -8.680 -1.185 2.390 0.00 0.00 -0.294 NA ATOM 78 C LIG 1 -9.625 -2.149 1.749 0.00 0.00 +0.079 C ATOM 79 C LIG 1 -10.864 -1.396 1.250 0.00 0.00 +0.026 C ATOM 80 C LIG 1 -10.094 -3.313 2.670 0.00 0.00 +0.178 C ATOM 81 O LIG 1 -9.041 -3.759 3.522 0.00 0.00 -0.377 OA ATOM 82 C LIG 1 -8.612 -2.719 4.413 0.00 0.00 +0.175 C ATOM 83 C LIG 1 -8.835 -1.294 3.860 0.00 0.00 +0.113 C ENDBRANCH 76 77 ENDBRANCH 69 76 ENDBRANCH 67 68 ENDBRANCH 54 67 ENDBRANCH 45 47 ENDBRANCH 1 43 TORSDOF 18