REMARK Name = BDB017502 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.733 -2.044 2.475 0.00 0.00 +0.200 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.044 -0.208 1.567 0.00 0.00 -0.284 N ATOM 3 H LIG 1 1.131 0.245 1.609 0.00 0.00 +0.155 HD ATOM 4 C LIG 1 2.112 -1.465 2.142 0.00 0.00 +0.234 C ATOM 5 O LIG 1 3.134 -2.076 2.443 0.00 0.00 -0.274 OA BRANCH 2 13 ATOM 6 C LIG 1 8.607 2.397 -0.329 0.00 0.00 +0.238 C ATOM 7 N LIG 1 7.343 1.864 -0.424 0.00 0.00 -0.280 N ATOM 8 C LIG 1 6.821 0.556 0.044 0.00 0.00 +0.193 C ATOM 9 C LIG 1 5.362 0.849 0.271 0.00 0.00 -0.012 A ATOM 10 C LIG 1 5.045 2.129 -0.195 0.00 0.00 -0.025 A ATOM 11 C LIG 1 3.760 2.628 -0.082 0.00 0.00 +0.007 A ATOM 12 C LIG 1 2.787 1.823 0.518 0.00 0.00 +0.023 A ATOM 13 C LIG 1 3.098 0.533 0.997 0.00 0.00 +0.034 A ATOM 14 C LIG 1 4.399 0.041 0.863 0.00 0.00 +0.029 A ATOM 15 C LIG 1 6.258 2.791 -0.764 0.00 0.00 +0.144 C ATOM 16 O LIG 1 8.928 3.285 -1.131 0.00 0.00 -0.274 OA BRANCH 8 17 ATOM 17 C LIG 1 7.004 -0.573 -1.006 0.00 0.00 +0.242 C ATOM 18 N LIG 1 7.327 -0.111 -2.269 0.00 0.00 -0.279 N ATOM 19 H LIG 1 7.240 0.893 -2.410 0.00 0.00 +0.155 HD ATOM 20 O LIG 1 6.805 -1.746 -0.702 0.00 0.00 -0.273 OA BRANCH 18 21 ATOM 21 C LIG 1 7.674 -0.856 -3.416 0.00 0.00 +0.105 A ATOM 22 C LIG 1 8.067 -2.198 -3.442 0.00 0.00 +0.147 A ATOM 23 F LIG 1 8.202 -2.922 -2.327 0.00 0.00 -0.203 F ATOM 24 C LIG 1 8.402 -2.827 -4.645 0.00 0.00 +0.040 A ATOM 25 C LIG 1 8.372 -2.119 -5.846 0.00 0.00 +0.006 A ATOM 26 C LIG 1 8.009 -0.776 -5.837 0.00 0.00 +0.040 A ATOM 27 C LIG 1 7.672 -0.162 -4.633 0.00 0.00 +0.147 A ATOM 28 F LIG 1 7.320 1.135 -4.648 0.00 0.00 -0.203 F ENDBRANCH 18 21 ENDBRANCH 8 17 BRANCH 6 29 ATOM 29 C LIG 1 9.652 1.907 0.730 0.00 0.00 +0.164 C BRANCH 29 31 ATOM 30 C LIG 1 8.324 2.244 2.787 0.00 0.00 +0.230 C ATOM 31 N LIG 1 9.040 1.393 1.960 0.00 0.00 -0.302 N ATOM 32 H LIG 1 9.490 0.611 2.419 0.00 0.00 +0.150 HD ATOM 33 O LIG 1 8.075 3.405 2.464 0.00 0.00 -0.274 OA BRANCH 30 34 ATOM 34 C LIG 1 7.919 1.646 4.163 0.00 0.00 +0.137 C ATOM 35 C LIG 1 7.363 0.222 4.073 0.00 0.00 +0.034 C BRANCH 34 37 ATOM 36 C LIG 1 5.650 2.596 4.364 0.00 0.00 +0.101 C ATOM 37 N LIG 1 7.015 2.574 4.883 0.00 0.00 -0.309 NA ATOM 38 H LIG 1 7.402 3.515 4.765 0.00 0.00 +0.122 HD ENDBRANCH 34 37 ENDBRANCH 30 34 ENDBRANCH 29 31 BRANCH 29 39 ATOM 39 C LIG 1 10.783 0.972 0.182 0.00 0.00 -0.011 C ATOM 40 C LIG 1 11.931 0.891 1.221 0.00 0.00 +0.013 C ATOM 41 C LIG 1 10.301 -0.459 -0.101 0.00 0.00 +0.013 C ATOM 42 C LIG 1 11.390 1.544 -1.117 0.00 0.00 +0.013 C ENDBRANCH 29 39 ENDBRANCH 6 29 ENDBRANCH 2 13 ENDBRANCH 1 4 BRANCH 1 43 ATOM 43 N LIG 1 -0.187 -1.981 1.345 0.00 0.00 -0.306 N ATOM 44 H LIG 1 -0.013 -2.630 0.589 0.00 0.00 +0.149 HD ATOM 45 C LIG 1 -0.998 -0.894 1.121 0.00 0.00 +0.225 C ATOM 46 O LIG 1 -0.885 0.105 1.834 0.00 0.00 -0.275 OA BRANCH 45 47 ATOM 47 C LIG 1 -1.900 -0.941 -0.117 0.00 0.00 +0.087 C ATOM 48 C LIG 1 -2.911 -2.073 -0.182 0.00 0.00 -0.010 A ATOM 49 C LIG 1 -4.192 -1.587 -0.498 0.00 0.00 +0.041 A ATOM 50 C LIG 1 -5.250 -2.469 -0.647 0.00 0.00 +0.027 A ATOM 51 C LIG 1 -5.040 -3.849 -0.483 0.00 0.00 -0.041 A ATOM 52 C LIG 1 -3.752 -4.326 -0.193 0.00 0.00 +0.004 A ATOM 53 N LIG 1 -4.167 -0.183 -0.574 0.00 0.00 -0.269 N ATOM 54 C LIG 1 -5.135 0.759 -0.855 0.00 0.00 +0.234 C ATOM 55 O LIG 1 -4.939 1.950 -0.573 0.00 0.00 -0.274 OA ATOM 56 C LIG 1 -2.683 -3.441 -0.045 0.00 0.00 +0.007 A ATOM 57 C LIG 1 -2.859 0.269 -0.083 0.00 0.00 +0.134 C ATOM 58 C LIG 1 -1.039 -0.918 -1.387 0.00 0.00 +0.027 C BRANCH 51 59 ATOM 59 C LIG 1 -6.196 -4.810 -0.640 0.00 0.00 +0.070 C BRANCH 59 60 ATOM 60 C LIG 1 -6.532 -5.107 -2.082 0.00 0.00 -0.043 A ATOM 61 C LIG 1 -7.580 -4.424 -2.720 0.00 0.00 +0.007 A ATOM 62 C LIG 1 -7.871 -4.674 -4.062 0.00 0.00 +0.038 A ATOM 63 C LIG 1 -7.119 -5.606 -4.765 0.00 0.00 +0.123 A ATOM 64 F LIG 1 -7.399 -5.844 -6.053 0.00 0.00 -0.205 F ATOM 65 C LIG 1 -6.075 -6.294 -4.153 0.00 0.00 +0.038 A ATOM 66 C LIG 1 -5.782 -6.046 -2.811 0.00 0.00 +0.007 A ENDBRANCH 59 60 ENDBRANCH 51 59 BRANCH 54 67 ATOM 67 C LIG 1 -6.421 0.390 -1.595 0.00 0.00 +0.181 C BRANCH 67 68 ATOM 68 N LIG 1 -7.498 -0.122 -0.737 0.00 0.00 -0.287 NA ATOM 69 C LIG 1 -7.742 0.563 0.551 0.00 0.00 +0.085 C ATOM 70 C LIG 1 -8.786 -0.247 1.408 0.00 0.00 +0.101 C ATOM 71 N LIG 1 -9.601 -1.245 0.679 0.00 0.00 -0.311 NA ATOM 72 H LIG 1 -10.428 -1.468 1.232 0.00 0.00 +0.122 HD ATOM 73 C LIG 1 -9.982 -0.698 -0.630 0.00 0.00 +0.065 C ATOM 74 C LIG 1 -10.913 -1.667 -1.356 0.00 0.00 +0.025 C ATOM 75 C LIG 1 -8.734 -0.369 -1.504 0.00 0.00 +0.103 C BRANCH 69 76 ATOM 76 C LIG 1 -8.162 2.065 0.421 0.00 0.00 +0.105 C BRANCH 76 77 ATOM 77 N LIG 1 -8.297 2.766 1.714 0.00 0.00 -0.294 NA ATOM 78 C LIG 1 -9.083 4.026 1.616 0.00 0.00 +0.079 C ATOM 79 C LIG 1 -8.542 5.056 0.610 0.00 0.00 +0.026 C ATOM 80 C LIG 1 -9.197 4.673 3.017 0.00 0.00 +0.178 C ATOM 81 O LIG 1 -7.906 4.960 3.572 0.00 0.00 -0.377 OA ATOM 82 C LIG 1 -7.149 3.752 3.699 0.00 0.00 +0.175 C ATOM 83 C LIG 1 -6.987 3.031 2.349 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 17