REMARK Name = BDB017490 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.183 0.521 -1.579 0.00 0.00 -0.284 N ATOM 2 H LIG 1 0.475 -0.089 -1.108 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 0.380 1.535 -2.342 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.195 2.216 -3.187 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 12 ATOM 5 C LIG 1 -6.642 1.881 -0.924 0.00 0.00 +0.237 C ATOM 6 N LIG 1 -6.308 1.109 -2.045 0.00 0.00 -0.284 N ATOM 7 C LIG 1 -6.591 -0.349 -2.119 0.00 0.00 +0.167 C ATOM 8 C LIG 1 -5.689 -1.073 -1.104 0.00 0.00 +0.067 C ATOM 9 C LIG 1 -4.243 -0.625 -1.244 0.00 0.00 -0.040 A ATOM 10 C LIG 1 -3.915 0.555 -1.942 0.00 0.00 -0.025 A ATOM 11 C LIG 1 -2.571 0.937 -2.070 0.00 0.00 +0.028 A ATOM 12 C LIG 1 -1.548 0.177 -1.495 0.00 0.00 +0.034 A ATOM 13 C LIG 1 -1.886 -0.973 -0.774 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -3.220 -1.371 -0.647 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -4.990 1.404 -2.603 0.00 0.00 +0.144 C ATOM 16 O LIG 1 -5.842 2.695 -0.438 0.00 0.00 -0.274 OA BRANCH 7 17 ATOM 17 C LIG 1 -8.071 -0.787 -2.212 0.00 0.00 +0.234 C ATOM 18 N LIG 1 -8.374 -2.067 -1.807 0.00 0.00 -0.307 N ATOM 19 H LIG 1 -7.655 -2.718 -1.528 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -8.918 -0.053 -2.722 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 -9.732 -2.597 -1.859 0.00 0.00 +0.103 C ATOM 22 C LIG 1 -9.952 -3.549 -3.023 0.00 0.00 -0.024 A ATOM 23 C LIG 1 -11.094 -4.377 -2.983 0.00 0.00 -0.042 A ATOM 24 C LIG 1 -11.364 -5.251 -4.043 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -10.503 -5.314 -5.137 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -9.384 -4.488 -5.192 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -12.068 -4.225 -1.843 0.00 0.00 +0.035 C ATOM 28 C LIG 1 -11.384 -4.027 -0.491 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -9.114 -3.603 -4.146 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -10.018 -3.337 -0.544 0.00 0.00 +0.027 C ENDBRANCH 18 21 ENDBRANCH 7 17 BRANCH 5 31 ATOM 31 C LIG 1 -8.051 1.774 -0.285 0.00 0.00 +0.164 C BRANCH 31 33 ATOM 32 C LIG 1 -7.750 0.541 1.863 0.00 0.00 +0.230 C ATOM 33 N LIG 1 -7.806 1.728 1.165 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -7.257 2.499 1.525 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 -8.041 -0.550 1.371 0.00 0.00 -0.274 OA BRANCH 32 36 ATOM 36 C LIG 1 -7.256 0.688 3.321 0.00 0.00 +0.137 C ATOM 37 C LIG 1 -5.850 0.095 3.396 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 38 C LIG 1 -7.873 0.045 5.606 0.00 0.00 +0.101 C ATOM 39 N LIG 1 -8.241 0.037 4.200 0.00 0.00 -0.309 NA ATOM 40 H LIG 1 -8.401 -0.917 3.874 0.00 0.00 +0.122 HD ENDBRANCH 36 39 ENDBRANCH 32 36 ENDBRANCH 31 33 BRANCH 31 41 ATOM 41 C LIG 1 -8.989 2.973 -0.662 0.00 0.00 -0.011 C ATOM 42 C LIG 1 -10.410 2.671 -0.139 0.00 0.00 +0.013 C ATOM 43 C LIG 1 -8.532 4.315 -0.050 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -9.083 3.164 -2.187 0.00 0.00 +0.013 C ENDBRANCH 31 41 ENDBRANCH 5 31 ENDBRANCH 1 12 BRANCH 3 45 ATOM 45 C LIG 1 1.888 1.673 -2.126 0.00 0.00 +0.200 C BRANCH 45 46 ATOM 46 N LIG 1 2.299 1.352 -0.762 0.00 0.00 -0.306 N ATOM 47 H LIG 1 1.664 1.631 -0.025 0.00 0.00 +0.149 HD ATOM 48 C LIG 1 3.652 1.336 -0.474 0.00 0.00 +0.225 C ATOM 49 O LIG 1 4.486 1.418 -1.373 0.00 0.00 -0.275 OA BRANCH 48 50 ATOM 50 C LIG 1 4.037 1.214 1.009 0.00 0.00 +0.087 C ATOM 51 C LIG 1 3.892 -0.181 1.579 0.00 0.00 -0.010 A ATOM 52 C LIG 1 5.066 -0.588 2.223 0.00 0.00 +0.041 A ATOM 53 C LIG 1 5.130 -1.811 2.874 0.00 0.00 +0.027 A ATOM 54 C LIG 1 4.006 -2.653 2.876 0.00 0.00 -0.041 A ATOM 55 C LIG 1 2.833 -2.237 2.220 0.00 0.00 +0.004 A ATOM 56 N LIG 1 6.069 0.395 2.093 0.00 0.00 -0.269 N ATOM 57 C LIG 1 7.363 0.303 2.585 0.00 0.00 +0.234 C ATOM 58 O LIG 1 7.774 -0.645 3.262 0.00 0.00 -0.274 OA ATOM 59 C LIG 1 2.767 -0.998 1.579 0.00 0.00 +0.007 A ATOM 60 C LIG 1 5.568 1.417 1.163 0.00 0.00 +0.134 C ATOM 61 C LIG 1 3.289 2.232 1.881 0.00 0.00 +0.027 C BRANCH 54 62 ATOM 62 C LIG 1 4.068 -3.998 3.563 0.00 0.00 +0.070 C BRANCH 62 63 ATOM 63 C LIG 1 4.567 -5.116 2.673 0.00 0.00 -0.043 A ATOM 64 C LIG 1 3.665 -5.901 1.938 0.00 0.00 +0.007 A ATOM 65 C LIG 1 4.130 -6.932 1.119 0.00 0.00 +0.038 A ATOM 66 C LIG 1 5.494 -7.178 1.034 0.00 0.00 +0.123 A ATOM 67 F LIG 1 5.937 -8.173 0.253 0.00 0.00 -0.205 F ATOM 68 C LIG 1 6.406 -6.414 1.752 0.00 0.00 +0.038 A ATOM 69 C LIG 1 5.943 -5.379 2.565 0.00 0.00 +0.007 A ENDBRANCH 62 63 ENDBRANCH 54 62 BRANCH 57 70 ATOM 70 C LIG 1 8.327 1.469 2.281 0.00 0.00 +0.181 C BRANCH 70 71 ATOM 71 N LIG 1 9.102 1.345 1.036 0.00 0.00 -0.287 NA ATOM 72 C LIG 1 8.818 2.359 -0.001 0.00 0.00 +0.085 C ATOM 73 C LIG 1 8.983 1.815 -1.453 0.00 0.00 +0.101 C ATOM 74 N LIG 1 10.221 1.045 -1.648 0.00 0.00 -0.311 NA ATOM 75 H LIG 1 10.976 1.704 -1.411 0.00 0.00 +0.122 HD ATOM 76 C LIG 1 10.303 -0.060 -0.663 0.00 0.00 +0.065 C ATOM 77 C LIG 1 10.193 -1.388 -1.412 0.00 0.00 +0.025 C ATOM 78 C LIG 1 9.276 -0.008 0.506 0.00 0.00 +0.103 C BRANCH 72 79 ATOM 79 C LIG 1 9.648 3.669 0.215 0.00 0.00 +0.105 C BRANCH 79 80 ATOM 80 N LIG 1 11.079 3.608 -0.161 0.00 0.00 -0.294 NA ATOM 81 C LIG 1 11.590 4.947 -0.575 0.00 0.00 +0.079 C ATOM 82 C LIG 1 11.314 5.167 -2.062 0.00 0.00 +0.026 C ATOM 83 C LIG 1 13.106 5.088 -0.310 0.00 0.00 +0.178 C ATOM 84 O LIG 1 13.427 5.012 1.084 0.00 0.00 -0.377 OA ATOM 85 C LIG 1 12.573 4.118 1.812 0.00 0.00 +0.175 C ATOM 86 C LIG 1 11.916 3.048 0.927 0.00 0.00 +0.113 C ENDBRANCH 79 80 ENDBRANCH 72 79 ENDBRANCH 70 71 ENDBRANCH 57 70 ENDBRANCH 48 50 ENDBRANCH 45 46 ENDBRANCH 3 45 TORSDOF 17