REMARK Name = BDB001916 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.827 -2.906 -0.331 0.00 0.00 -0.299 N ATOM 2 H LIG 1 0.526 -3.196 0.597 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 1.850 -2.016 -0.159 0.00 0.00 +0.303 C ATOM 4 N LIG 1 2.122 -1.163 -1.206 0.00 0.00 -0.279 N ATOM 5 O LIG 1 2.492 -2.043 0.890 0.00 0.00 -0.253 OA ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 1.118 -0.838 -2.246 0.00 0.00 +0.132 C BRANCH 6 7 ATOM 7 C LIG 1 0.508 0.594 -2.060 0.00 0.00 +0.095 C BRANCH 7 8 ATOM 8 N LIG 1 -0.843 0.570 -1.444 0.00 0.00 -0.279 N ATOM 9 C LIG 1 -1.873 -0.272 -1.849 0.00 0.00 +0.303 C ATOM 10 N LIG 1 -1.887 -0.508 -3.198 0.00 0.00 -0.299 N ATOM 11 H LIG 1 -1.713 0.326 -3.732 0.00 0.00 +0.150 HD ATOM 12 O LIG 1 -2.715 -0.709 -1.077 0.00 0.00 -0.253 OA BRANCH 8 13 ATOM 13 C LIG 1 -1.042 1.311 -0.194 0.00 0.00 +0.132 C BRANCH 13 14 ATOM 14 C LIG 1 -0.352 0.732 1.061 0.00 0.00 +0.091 C BRANCH 14 15 ATOM 15 N LIG 1 -0.115 1.789 2.052 0.00 0.00 -0.311 N ATOM 16 H LIG 1 0.811 2.193 2.048 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 -1.128 2.546 2.602 0.00 0.00 +0.213 C ATOM 18 O LIG 1 -2.317 2.306 2.434 0.00 0.00 -0.276 OA BRANCH 17 19 ATOM 19 C LIG 1 -0.624 3.688 3.464 0.00 0.00 +0.096 C BRANCH 19 20 ATOM 20 C LIG 1 -1.639 4.816 3.648 0.00 0.00 +0.012 C BRANCH 20 21 ATOM 21 C LIG 1 -1.549 5.923 2.574 0.00 0.00 -0.017 C ATOM 22 C LIG 1 -2.535 7.046 2.905 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -1.810 5.410 1.158 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 14 15 BRANCH 14 24 ATOM 24 C LIG 1 -1.088 -0.481 1.652 0.00 0.00 +0.035 C BRANCH 24 25 ATOM 25 C LIG 1 -0.351 -1.075 2.852 0.00 0.00 +0.122 C BRANCH 25 26 ATOM 26 C LIG 1 -0.893 -2.425 3.220 0.00 0.00 +0.305 C ATOM 27 O LIG 1 -1.469 -2.711 4.257 0.00 0.00 -0.251 OA BRANCH 26 28 ATOM 28 O LIG 1 -0.647 -3.375 2.291 0.00 0.00 -0.481 OA ATOM 29 H LIG 1 -1.068 -4.170 2.687 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 14 24 ENDBRANCH 13 14 ENDBRANCH 8 13 BRANCH 10 30 ATOM 30 C LIG 1 -2.755 -1.474 -3.842 0.00 0.00 +0.106 C BRANCH 30 31 ATOM 31 C LIG 1 -4.233 -1.472 -3.440 0.00 0.00 +0.019 C BRANCH 31 32 ATOM 32 C LIG 1 -4.920 -0.107 -3.583 0.00 0.00 +0.005 C BRANCH 32 33 ATOM 33 C LIG 1 -6.405 -0.142 -3.157 0.00 0.00 -0.011 C ATOM 34 C LIG 1 -7.095 1.178 -3.547 0.00 0.00 +0.003 C ATOM 35 C LIG 1 -8.562 1.207 -3.119 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -8.718 0.939 -1.625 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -8.037 -0.360 -1.216 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -6.572 -0.398 -1.647 0.00 0.00 +0.003 C ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 10 30 ENDBRANCH 7 8 BRANCH 7 39 ATOM 39 C LIG 1 0.627 1.406 -3.372 0.00 0.00 +0.024 C BRANCH 39 40 ATOM 40 C LIG 1 0.230 2.884 -3.272 0.00 0.00 +0.003 C BRANCH 40 41 ATOM 41 C LIG 1 -1.266 3.144 -3.464 0.00 0.00 +0.015 C BRANCH 41 42 ATOM 42 C LIG 1 -1.559 4.645 -3.455 0.00 0.00 +0.077 C BRANCH 42 43 ATOM 43 N LIG 1 -2.982 4.903 -3.618 0.00 0.00 -0.330 NA ATOM 44 H LIG 1 -3.324 4.466 -4.474 0.00 0.00 +0.118 HD ATOM 45 H LIG 1 -3.503 4.466 -2.856 0.00 0.00 +0.118 HD ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 7 39 ENDBRANCH 6 7 ENDBRANCH 4 6 BRANCH 4 46 ATOM 46 C LIG 1 3.486 -0.590 -1.385 0.00 0.00 +0.095 C BRANCH 46 47 ATOM 47 C LIG 1 4.322 -1.599 -2.213 0.00 0.00 +0.035 C BRANCH 47 48 ATOM 48 C LIG 1 4.946 -2.752 -1.424 0.00 0.00 +0.122 C BRANCH 48 49 ATOM 49 C LIG 1 5.438 -3.821 -2.356 0.00 0.00 +0.305 C ATOM 50 O LIG 1 4.759 -4.449 -3.151 0.00 0.00 -0.251 OA BRANCH 49 51 ATOM 51 O LIG 1 6.761 -4.046 -2.240 0.00 0.00 -0.481 OA ATOM 52 H LIG 1 6.956 -4.737 -2.906 0.00 0.00 +0.295 HD ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 BRANCH 46 53 ATOM 53 C LIG 1 4.158 -0.073 -0.070 0.00 0.00 +0.131 C BRANCH 53 54 ATOM 54 N LIG 1 5.110 1.051 -0.232 0.00 0.00 -0.283 N ATOM 55 C LIG 1 4.848 2.336 0.224 0.00 0.00 +0.302 C ATOM 56 N LIG 1 4.103 2.380 1.381 0.00 0.00 -0.299 N ATOM 57 H LIG 1 4.275 1.557 1.940 0.00 0.00 +0.150 HD ATOM 58 O LIG 1 5.328 3.343 -0.285 0.00 0.00 -0.253 OA BRANCH 54 59 ATOM 59 C LIG 1 6.267 0.874 -1.121 0.00 0.00 +0.118 C BRANCH 59 60 ATOM 60 C LIG 1 7.588 1.360 -0.519 0.00 0.00 +0.114 C BRANCH 60 61 ATOM 61 C LIG 1 8.732 1.116 -1.473 0.00 0.00 +0.212 C ATOM 62 O LIG 1 8.639 0.511 -2.536 0.00 0.00 -0.276 OA ATOM 63 N LIG 1 9.930 1.623 -1.056 0.00 0.00 -0.329 N ATOM 64 H LIG 1 9.989 2.306 -0.314 0.00 0.00 +0.145 HD ATOM 65 H LIG 1 10.695 1.570 -1.712 0.00 0.00 +0.145 HD ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 54 59 BRANCH 56 66 ATOM 66 C LIG 1 4.062 3.629 2.119 0.00 0.00 +0.106 C BRANCH 66 67 ATOM 67 C LIG 1 3.315 3.514 3.445 0.00 0.00 +0.019 C BRANCH 67 68 ATOM 68 C LIG 1 4.046 2.659 4.484 0.00 0.00 +0.006 C BRANCH 68 69 ATOM 69 C LIG 1 3.274 2.631 5.807 0.00 0.00 +0.035 C BRANCH 69 70 ATOM 70 C LIG 1 3.901 1.675 6.793 0.00 0.00 -0.047 A ATOM 71 C LIG 1 3.539 0.318 6.790 0.00 0.00 +0.006 A ATOM 72 C LIG 1 4.133 -0.573 7.684 0.00 0.00 +0.038 A ATOM 73 C LIG 1 5.086 -0.105 8.579 0.00 0.00 +0.123 A ATOM 74 F LIG 1 5.662 -0.960 9.432 0.00 0.00 -0.205 F ATOM 75 C LIG 1 5.460 1.236 8.597 0.00 0.00 +0.038 A ATOM 76 C LIG 1 4.870 2.127 7.702 0.00 0.00 +0.006 A ENDBRANCH 69 70 ENDBRANCH 68 69 ENDBRANCH 67 68 ENDBRANCH 66 67 ENDBRANCH 56 66 ENDBRANCH 53 54 ENDBRANCH 46 53 ENDBRANCH 4 46 BRANCH 1 77 ATOM 77 C LIG 1 1.159 -4.087 -1.129 0.00 0.00 +0.110 C BRANCH 77 78 ATOM 78 C LIG 1 0.124 -5.212 -1.031 0.00 0.00 +0.054 C BRANCH 78 83 ATOM 79 C LIG 1 -3.986 -5.357 -5.160 0.00 0.00 +0.044 C ATOM 80 C LIG 1 -2.935 -5.319 -4.090 0.00 0.00 -0.050 A ATOM 81 C LIG 1 -1.601 -5.590 -4.408 0.00 0.00 +0.003 A ATOM 82 C LIG 1 -0.614 -5.535 -3.421 0.00 0.00 +0.004 A ATOM 83 C LIG 1 -0.939 -5.193 -2.102 0.00 0.00 -0.046 A ATOM 84 C LIG 1 -2.269 -4.896 -1.790 0.00 0.00 +0.004 A ATOM 85 C LIG 1 -3.261 -4.970 -2.774 0.00 0.00 +0.003 A ENDBRANCH 78 83 ENDBRANCH 77 78 ENDBRANCH 1 77 TORSDOF 40