REMARK Name = BDB038324 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.728 0.971 0.441 0.00 0.00 +0.041 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.999 -0.330 0.805 0.00 0.00 +0.003 C BRANCH 2 3 ATOM 3 C LIG 1 -0.051 -0.823 -0.289 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 1.050 0.153 -0.704 0.00 0.00 +0.000 C BRANCH 4 5 ATOM 5 C LIG 1 2.089 0.477 0.370 0.00 0.00 +0.000 C BRANCH 5 6 ATOM 6 C LIG 1 2.869 -0.711 0.949 0.00 0.00 +0.000 C BRANCH 6 7 ATOM 7 C LIG 1 3.444 -1.653 -0.112 0.00 0.00 +0.000 C BRANCH 7 8 ATOM 8 C LIG 1 4.498 -2.618 0.437 0.00 0.00 +0.000 C BRANCH 8 9 ATOM 9 C LIG 1 5.863 -1.993 0.758 0.00 0.00 +0.009 C BRANCH 9 10 ATOM 10 C LIG 1 6.572 -1.399 -0.462 0.00 0.00 +0.096 C BRANCH 10 13 ATOM 11 N LIG 1 7.447 0.747 0.256 0.00 0.00 -0.304 N ATOM 12 H LIG 1 8.312 0.226 0.335 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 6.473 0.115 -0.491 0.00 0.00 +0.214 C ATOM 14 O LIG 1 5.587 0.706 -1.095 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 7.586 2.210 0.231 0.00 0.00 +0.164 C BRANCH 15 18 ATOM 16 C LIG 1 11.456 2.072 0.235 0.00 0.00 +0.164 C ATOM 17 N LIG 1 10.080 2.009 0.725 0.00 0.00 -0.286 N ATOM 18 C LIG 1 9.076 2.562 -0.034 0.00 0.00 +0.237 C ATOM 19 O LIG 1 9.364 3.338 -0.955 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 10.041 1.420 2.054 0.00 0.00 +0.140 C ATOM 21 C LIG 1 11.452 0.867 2.290 0.00 0.00 +0.134 C ATOM 22 C LIG 1 12.322 1.808 1.461 0.00 0.00 +0.065 C BRANCH 16 25 ATOM 23 N LIG 1 12.689 1.190 -1.694 0.00 0.00 -0.310 N ATOM 24 H LIG 1 13.220 2.048 -1.631 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 11.660 0.955 -0.812 0.00 0.00 +0.234 C ATOM 26 O LIG 1 11.000 -0.086 -0.803 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 13.089 0.225 -2.691 0.00 0.00 +0.139 C BRANCH 27 31 ATOM 28 C LIG 1 16.892 -1.496 -1.587 0.00 0.00 -0.010 A ATOM 29 C LIG 1 15.709 -1.960 -1.002 0.00 0.00 +0.009 A ATOM 30 C LIG 1 14.481 -1.404 -1.364 0.00 0.00 +0.006 A ATOM 31 C LIG 1 14.418 -0.383 -2.323 0.00 0.00 -0.030 A ATOM 32 C LIG 1 15.604 0.082 -2.903 0.00 0.00 +0.006 A ATOM 33 C LIG 1 16.834 -0.474 -2.541 0.00 0.00 +0.009 A BRANCH 28 36 ATOM 34 C LIG 1 18.390 -4.047 -2.847 0.00 0.00 +0.067 C ATOM 35 C LIG 1 18.843 -3.174 -1.733 0.00 0.00 +0.053 A ATOM 36 C LIG 1 18.173 -2.077 -1.212 0.00 0.00 +0.042 A ATOM 37 S LIG 1 19.087 -1.385 0.065 0.00 0.00 -0.075 S ATOM 38 C LIG 1 20.287 -2.582 -0.171 0.00 0.00 +0.156 A ATOM 39 N LIG 1 20.058 -3.456 -1.126 0.00 0.00 -0.252 NA ENDBRANCH 28 36 ENDBRANCH 27 31 ENDBRANCH 23 27 ENDBRANCH 16 25 BRANCH 21 40 ATOM 40 O LIG 1 11.839 0.912 3.652 0.00 0.00 -0.390 OA ATOM 41 H LIG 1 11.324 0.240 4.129 0.00 0.00 +0.210 HD ENDBRANCH 21 40 ENDBRANCH 15 18 BRANCH 15 42 ATOM 42 C LIG 1 6.839 2.961 1.387 0.00 0.00 -0.011 C ATOM 43 C LIG 1 5.373 3.212 0.956 0.00 0.00 +0.013 C ATOM 44 C LIG 1 7.476 4.341 1.648 0.00 0.00 +0.013 C ATOM 45 C LIG 1 6.768 2.184 2.715 0.00 0.00 +0.013 C ENDBRANCH 15 42 ENDBRANCH 11 15 ENDBRANCH 10 13 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 46 ATOM 46 C LIG 1 -3.140 1.011 1.027 0.00 0.00 +0.229 C BRANCH 46 47 ATOM 47 O LIG 1 -3.914 0.045 0.312 0.00 0.00 -0.489 OA BRANCH 47 48 ATOM 48 C LIG 1 -5.267 0.088 0.474 0.00 0.00 +0.158 A ATOM 49 C LIG 1 -6.027 -0.402 -0.589 0.00 0.00 +0.166 A ATOM 50 F LIG 1 -5.425 -0.831 -1.706 0.00 0.00 -0.202 F ATOM 51 C LIG 1 -7.419 -0.450 -0.526 0.00 0.00 +0.055 A ATOM 52 C LIG 1 -8.099 -0.024 0.626 0.00 0.00 +0.038 A ATOM 53 C LIG 1 -7.319 0.460 1.690 0.00 0.00 +0.136 A ATOM 54 F LIG 1 -7.900 0.842 2.837 0.00 0.00 -0.205 F ATOM 55 C LIG 1 -5.921 0.520 1.623 0.00 0.00 +0.087 A BRANCH 52 56 ATOM 56 C LIG 1 -9.564 -0.092 0.701 0.00 0.00 +0.074 A ATOM 57 N LIG 1 -10.196 1.021 1.127 0.00 0.00 -0.253 NA ATOM 58 C LIG 1 -11.550 0.991 1.172 0.00 0.00 +0.134 A ATOM 59 C LIG 1 -12.350 -0.093 0.791 0.00 0.00 +0.053 A ATOM 60 C LIG 1 -11.679 -1.238 0.344 0.00 0.00 -0.003 A ATOM 61 C LIG 1 -10.272 -1.231 0.315 0.00 0.00 +0.035 A BRANCH 59 62 ATOM 62 N LIG 1 -13.754 -0.084 0.888 0.00 0.00 -0.327 N ATOM 63 C LIG 1 -14.404 0.929 0.017 0.00 0.00 +0.129 C ATOM 64 C LIG 1 -15.875 1.279 0.433 0.00 0.00 +0.064 C ATOM 65 C LIG 1 -16.499 0.043 1.121 0.00 0.00 +0.028 C ATOM 66 C LIG 1 -15.704 -0.463 2.330 0.00 0.00 +0.021 C ATOM 67 C LIG 1 -14.210 -0.150 2.277 0.00 0.00 +0.105 C BRANCH 64 68 ATOM 68 N LIG 1 -15.897 2.410 1.395 0.00 0.00 -0.321 NA ATOM 69 H LIG 1 -16.851 2.579 1.722 0.00 0.00 +0.119 HD ATOM 70 H LIG 1 -15.347 2.208 2.225 0.00 0.00 +0.119 HD ENDBRANCH 64 68 BRANCH 64 71 ATOM 71 C LIG 1 -16.724 1.682 -0.825 0.00 0.00 +0.202 C BRANCH 71 72 ATOM 72 C LIG 1 -16.143 2.847 -1.639 0.00 0.00 +0.371 C ATOM 73 F LIG 1 -16.216 4.019 -0.967 0.00 0.00 -0.206 F ATOM 74 F LIG 1 -16.925 3.008 -2.750 0.00 0.00 -0.206 F ENDBRANCH 71 72 BRANCH 71 75 ATOM 75 O LIG 1 -16.924 0.545 -1.687 0.00 0.00 -0.384 OA ATOM 76 H LIG 1 -17.383 0.874 -2.486 0.00 0.00 +0.210 HD ENDBRANCH 71 75 ENDBRANCH 64 71 ENDBRANCH 59 62 BRANCH 60 77 ATOM 77 C LIG 1 -12.425 -2.464 -0.130 0.00 0.00 +0.161 C BRANCH 77 78 ATOM 78 N LIG 1 -12.741 -2.401 -1.545 0.00 0.00 -0.310 N ATOM 79 C LIG 1 -13.992 -2.450 -2.099 0.00 0.00 +0.166 A ATOM 80 C LIG 1 -13.775 -2.415 -3.468 0.00 0.00 +0.147 A ATOM 81 C LIG 1 -14.914 -2.438 -4.290 0.00 0.00 +0.147 A ATOM 82 N LIG 1 -16.133 -2.464 -3.707 0.00 0.00 -0.219 NA ATOM 83 C LIG 1 -16.192 -2.503 -2.356 0.00 0.00 +0.225 A ATOM 84 N LIG 1 -12.427 -2.359 -3.754 0.00 0.00 -0.231 NA ATOM 85 N LIG 1 -15.176 -2.517 -1.470 0.00 0.00 -0.216 NA ATOM 86 C LIG 1 -11.837 -2.374 -2.577 0.00 0.00 +0.202 A BRANCH 81 87 ATOM 87 N LIG 1 -14.848 -2.416 -5.679 0.00 0.00 -0.341 N ATOM 88 H LIG 1 -15.705 -2.075 -6.093 0.00 0.00 +0.144 HD ATOM 89 H LIG 1 -13.972 -2.044 -6.029 0.00 0.00 +0.144 HD ENDBRANCH 81 87 ENDBRANCH 77 78 ENDBRANCH 60 77 ENDBRANCH 52 56 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 30