REMARK Name = BDB017754 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.487 -1.470 -0.783 0.00 0.00 -0.010 A ATOM 2 C LIG 1 -1.493 -2.844 -0.371 0.00 0.00 +0.004 A ATOM 3 C LIG 1 -0.327 -3.430 -0.860 0.00 0.00 +0.050 A ATOM 4 C LIG 1 0.006 -4.769 -0.627 0.00 0.00 +0.064 A ATOM 5 C LIG 1 -0.893 -5.526 0.123 0.00 0.00 +0.125 A ATOM 6 C LIG 1 -2.070 -4.984 0.623 0.00 0.00 +0.039 A ATOM 7 F LIG 1 -0.611 -6.813 0.369 0.00 0.00 -0.205 F ATOM 8 N LIG 1 0.352 -2.460 -1.558 0.00 0.00 -0.351 N ATOM 9 H LIG 1 1.244 -2.615 -2.011 0.00 0.00 +0.166 HD ATOM 10 C LIG 1 -2.381 -3.640 0.386 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -0.323 -1.267 -1.512 0.00 0.00 +0.087 A ENDROOT BRANCH 11 12 ATOM 12 C LIG 1 0.136 -0.078 -2.159 0.00 0.00 +0.159 A ATOM 13 N LIG 1 1.304 0.610 -1.911 0.00 0.00 -0.321 N ATOM 14 C LIG 1 1.243 1.808 -2.597 0.00 0.00 +0.069 A ATOM 15 C LIG 1 0.061 1.720 -3.328 0.00 0.00 +0.092 A ATOM 16 C LIG 1 -0.315 2.766 -4.180 0.00 0.00 +0.068 A ATOM 17 C LIG 1 0.520 3.880 -4.251 0.00 0.00 +0.126 A ATOM 18 C LIG 1 1.687 3.975 -3.498 0.00 0.00 +0.040 A ATOM 19 F LIG 1 0.187 4.892 -5.064 0.00 0.00 -0.205 F ATOM 20 C LIG 1 2.076 2.935 -2.647 0.00 0.00 +0.031 A ATOM 21 N LIG 1 -0.597 0.552 -3.053 0.00 0.00 -0.226 NA BRANCH 13 22 ATOM 22 C LIG 1 2.378 0.220 -1.019 0.00 0.00 +0.146 C BRANCH 22 23 ATOM 23 C LIG 1 3.745 0.030 -1.714 0.00 0.00 +0.099 C ATOM 24 N LIG 1 4.754 -0.446 -0.762 0.00 0.00 -0.292 N ATOM 25 C LIG 1 5.296 0.394 0.189 0.00 0.00 +0.237 C ATOM 26 O LIG 1 4.956 1.582 0.251 0.00 0.00 -0.274 OA ATOM 27 C LIG 1 5.142 -1.827 -1.035 0.00 0.00 +0.145 C ATOM 28 C LIG 1 4.162 -2.301 -2.101 0.00 0.00 +0.185 C ATOM 29 F LIG 1 3.046 -2.801 -1.502 0.00 0.00 -0.244 F ATOM 30 C LIG 1 3.772 -1.026 -2.829 0.00 0.00 +0.063 C BRANCH 25 31 ATOM 31 C LIG 1 6.302 -0.205 1.198 0.00 0.00 +0.162 C BRANCH 31 32 ATOM 32 N LIG 1 7.216 0.870 1.562 0.00 0.00 -0.302 N ATOM 33 H LIG 1 6.790 1.776 1.725 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 8.578 0.758 1.423 0.00 0.00 +0.230 C ATOM 35 O LIG 1 9.114 -0.305 1.110 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 9.380 2.041 1.765 0.00 0.00 +0.137 C ATOM 37 C LIG 1 8.904 3.259 0.973 0.00 0.00 +0.034 C BRANCH 36 38 ATOM 38 N LIG 1 10.838 1.796 1.642 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 11.019 0.871 2.043 0.00 0.00 +0.122 HD ATOM 40 C LIG 1 11.330 1.780 0.268 0.00 0.00 +0.101 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 41 ATOM 41 C LIG 1 5.699 -0.743 2.472 0.00 0.00 +0.018 C ATOM 42 C LIG 1 4.712 0.065 3.286 0.00 0.00 +0.006 C ATOM 43 C LIG 1 4.262 -1.199 2.603 0.00 0.00 +0.006 C ENDBRANCH 31 41 ENDBRANCH 25 31 ENDBRANCH 22 23 ENDBRANCH 13 22 ENDBRANCH 11 12 BRANCH 1 44 ATOM 44 C LIG 1 -2.528 -0.448 -0.434 0.00 0.00 +0.060 C BRANCH 44 47 ATOM 45 C LIG 1 -5.698 -0.573 0.357 0.00 0.00 +0.236 C ATOM 46 N LIG 1 -4.938 0.143 -0.567 0.00 0.00 -0.294 N ATOM 47 C LIG 1 -3.841 -0.605 -1.208 0.00 0.00 +0.083 C ATOM 48 C LIG 1 -3.776 -0.057 -2.634 0.00 0.00 +0.061 C ATOM 49 C LIG 1 -5.242 0.192 -2.929 0.00 0.00 +0.185 C ATOM 50 F LIG 1 -5.378 1.069 -3.949 0.00 0.00 -0.244 F ATOM 51 C LIG 1 -5.725 0.793 -1.617 0.00 0.00 +0.145 C ATOM 52 O LIG 1 -6.387 -1.548 0.049 0.00 0.00 -0.274 OA BRANCH 45 53 ATOM 53 C LIG 1 -5.646 -0.008 1.793 0.00 0.00 +0.162 C BRANCH 53 55 ATOM 54 C LIG 1 -7.677 1.371 1.866 0.00 0.00 +0.230 C ATOM 55 N LIG 1 -7.026 0.207 2.211 0.00 0.00 -0.302 N ATOM 56 H LIG 1 -7.578 -0.630 2.333 0.00 0.00 +0.150 HD ATOM 57 O LIG 1 -7.084 2.324 1.357 0.00 0.00 -0.274 OA BRANCH 54 58 ATOM 58 C LIG 1 -9.183 1.446 2.248 0.00 0.00 +0.137 C ATOM 59 C LIG 1 -9.963 0.160 1.980 0.00 0.00 +0.034 C BRANCH 58 61 ATOM 60 C LIG 1 -10.064 2.469 0.182 0.00 0.00 +0.101 C ATOM 61 N LIG 1 -9.804 2.635 1.609 0.00 0.00 -0.309 NA ATOM 62 H LIG 1 -9.130 3.403 1.711 0.00 0.00 +0.122 HD ENDBRANCH 58 61 ENDBRANCH 54 58 ENDBRANCH 53 55 BRANCH 53 63 ATOM 63 C LIG 1 -5.020 -0.998 2.747 0.00 0.00 +0.018 C ATOM 64 C LIG 1 -4.841 -0.649 4.205 0.00 0.00 +0.006 C ATOM 65 C LIG 1 -3.639 -0.760 3.313 0.00 0.00 +0.006 C ENDBRANCH 53 63 ENDBRANCH 45 53 ENDBRANCH 44 47 ENDBRANCH 1 44 TORSDOF 15