REMARK Name = BDB015329 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.431 -1.858 -2.369 0.00 0.00 +0.034 A ATOM 2 C LIG 1 -3.104 -1.579 -1.171 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -4.455 -1.924 -0.992 0.00 0.00 -0.025 A ATOM 4 C LIG 1 -5.133 -1.630 0.325 0.00 0.00 +0.144 C ATOM 5 N LIG 1 -6.589 -1.671 0.225 0.00 0.00 -0.284 N ATOM 6 C LIG 1 -7.077 -2.903 -0.430 0.00 0.00 +0.167 C ATOM 7 C LIG 1 -6.599 -2.934 -1.891 0.00 0.00 +0.067 C ATOM 8 C LIG 1 -7.353 -1.283 1.327 0.00 0.00 +0.238 C ATOM 9 O LIG 1 -7.840 -2.129 2.089 0.00 0.00 -0.273 OA ATOM 10 C LIG 1 -5.137 -2.579 -2.031 0.00 0.00 -0.040 A ATOM 11 C LIG 1 -4.468 -2.855 -3.230 0.00 0.00 +0.006 A ATOM 12 C LIG 1 -3.126 -2.501 -3.392 0.00 0.00 +0.023 A ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -0.202 -1.673 -3.511 0.00 0.00 +0.248 C ATOM 14 N LIG 1 -1.076 -1.459 -2.458 0.00 0.00 -0.281 N ATOM 15 H LIG 1 -0.737 -0.938 -1.665 0.00 0.00 +0.155 HD ATOM 16 O LIG 1 -0.481 -2.213 -4.577 0.00 0.00 -0.270 OA BRANCH 13 20 ATOM 17 C LIG 1 3.881 -0.334 -3.091 0.00 0.00 +0.037 A ATOM 18 C LIG 1 3.100 -0.520 -1.942 0.00 0.00 +0.014 A ATOM 19 C LIG 1 1.769 -0.947 -2.056 0.00 0.00 +0.014 A ATOM 20 C LIG 1 1.203 -1.185 -3.318 0.00 0.00 +0.037 A ATOM 21 C LIG 1 1.997 -1.004 -4.462 0.00 0.00 +0.014 A ATOM 22 C LIG 1 3.327 -0.587 -4.352 0.00 0.00 +0.014 A BRANCH 17 25 ATOM 23 N LIG 1 5.675 0.896 -1.977 0.00 0.00 -0.307 N ATOM 24 H LIG 1 4.966 1.274 -1.362 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 5.314 0.053 -3.011 0.00 0.00 +0.244 C ATOM 26 O LIG 1 6.110 -0.375 -3.837 0.00 0.00 -0.270 OA BRANCH 23 31 ATOM 27 C LIG 1 10.124 0.471 0.041 0.00 0.00 +0.237 C ATOM 28 N LIG 1 8.870 0.988 -0.221 0.00 0.00 -0.287 N ATOM 29 C LIG 1 8.669 2.429 -0.431 0.00 0.00 +0.164 C ATOM 30 C LIG 1 7.233 2.530 -0.961 0.00 0.00 +0.055 C ATOM 31 C LIG 1 7.064 1.244 -1.752 0.00 0.00 +0.093 C ATOM 32 C LIG 1 7.807 0.224 -0.880 0.00 0.00 +0.131 C ATOM 33 O LIG 1 11.111 1.215 0.154 0.00 0.00 -0.274 OA BRANCH 29 34 ATOM 34 C LIG 1 8.845 3.345 0.805 0.00 0.00 +0.234 C ATOM 35 N LIG 1 10.136 3.439 1.284 0.00 0.00 -0.307 N ATOM 36 H LIG 1 10.857 2.954 0.758 0.00 0.00 +0.149 HD ATOM 37 O LIG 1 7.924 4.023 1.267 0.00 0.00 -0.274 OA BRANCH 35 38 ATOM 38 C LIG 1 10.531 4.533 2.166 0.00 0.00 +0.103 C ATOM 39 C LIG 1 11.859 4.319 2.877 0.00 0.00 -0.024 A ATOM 40 C LIG 1 12.415 5.429 3.552 0.00 0.00 -0.042 A ATOM 41 C LIG 1 13.593 5.295 4.294 0.00 0.00 +0.004 A ATOM 42 C LIG 1 14.243 4.065 4.353 0.00 0.00 +0.000 A ATOM 43 C LIG 1 13.712 2.969 3.679 0.00 0.00 +0.000 A ATOM 44 C LIG 1 11.700 6.757 3.470 0.00 0.00 +0.035 C ATOM 45 C LIG 1 11.302 7.022 2.024 0.00 0.00 +0.007 C ATOM 46 C LIG 1 12.522 3.091 2.955 0.00 0.00 +0.006 A ATOM 47 C LIG 1 10.529 5.866 1.374 0.00 0.00 +0.027 C ENDBRANCH 35 38 ENDBRANCH 29 34 BRANCH 27 48 ATOM 48 C LIG 1 10.271 -1.061 0.280 0.00 0.00 +0.164 C BRANCH 48 50 ATOM 49 C LIG 1 11.736 -1.753 -1.575 0.00 0.00 +0.230 C ATOM 50 N LIG 1 11.602 -1.392 -0.247 0.00 0.00 -0.302 N ATOM 51 H LIG 1 12.356 -0.839 0.139 0.00 0.00 +0.150 HD ATOM 52 O LIG 1 10.769 -2.096 -2.260 0.00 0.00 -0.274 OA BRANCH 49 53 ATOM 53 C LIG 1 13.186 -1.778 -2.128 0.00 0.00 +0.137 C ATOM 54 C LIG 1 13.914 -0.454 -1.903 0.00 0.00 +0.034 C BRANCH 53 56 ATOM 55 C LIG 1 14.066 -3.027 -4.027 0.00 0.00 +0.101 C ATOM 56 N LIG 1 13.124 -2.010 -3.587 0.00 0.00 -0.309 NA ATOM 57 H LIG 1 12.171 -2.326 -3.808 0.00 0.00 +0.122 HD ENDBRANCH 53 56 ENDBRANCH 49 53 ENDBRANCH 48 50 BRANCH 48 58 ATOM 58 C LIG 1 10.100 -1.488 1.771 0.00 0.00 -0.011 C ATOM 59 C LIG 1 10.406 -2.997 1.907 0.00 0.00 +0.013 C ATOM 60 C LIG 1 11.026 -0.715 2.725 0.00 0.00 +0.013 C ATOM 61 C LIG 1 8.645 -1.269 2.230 0.00 0.00 +0.013 C ENDBRANCH 48 58 ENDBRANCH 27 48 ENDBRANCH 23 31 ENDBRANCH 17 25 ENDBRANCH 13 20 ENDBRANCH 1 14 BRANCH 6 62 ATOM 62 C LIG 1 -6.734 -4.251 0.274 0.00 0.00 +0.234 C ATOM 63 N LIG 1 -7.530 -5.307 -0.130 0.00 0.00 -0.307 N ATOM 64 H LIG 1 -8.380 -5.116 -0.641 0.00 0.00 +0.149 HD ATOM 65 O LIG 1 -5.826 -4.395 1.090 0.00 0.00 -0.274 OA BRANCH 63 66 ATOM 66 C LIG 1 -7.423 -6.618 0.501 0.00 0.00 +0.103 C ATOM 67 C LIG 1 -8.752 -7.338 0.361 0.00 0.00 -0.024 A ATOM 68 C LIG 1 -8.942 -8.372 -0.574 0.00 0.00 -0.042 A ATOM 69 C LIG 1 -10.198 -8.990 -0.669 0.00 0.00 +0.004 A ATOM 70 C LIG 1 -11.260 -8.580 0.138 0.00 0.00 +0.000 A ATOM 71 C LIG 1 -11.076 -7.549 1.056 0.00 0.00 +0.000 A ATOM 72 C LIG 1 -7.807 -8.894 -1.421 0.00 0.00 +0.035 C ATOM 73 C LIG 1 -6.595 -7.966 -1.470 0.00 0.00 +0.007 C ATOM 74 C LIG 1 -9.830 -6.933 1.169 0.00 0.00 +0.006 A ATOM 75 C LIG 1 -6.256 -7.429 -0.082 0.00 0.00 +0.027 C ENDBRANCH 63 66 ENDBRANCH 6 62 BRANCH 8 76 ATOM 76 C LIG 1 -7.834 0.210 1.373 0.00 0.00 +0.175 C BRANCH 76 77 ATOM 77 N LIG 1 -8.985 0.192 2.300 0.00 0.00 -0.302 N ATOM 78 H LIG 1 -8.764 -0.063 3.255 0.00 0.00 +0.150 HD ATOM 79 C LIG 1 -10.278 0.005 1.869 0.00 0.00 +0.230 C ATOM 80 O LIG 1 -10.578 0.062 0.674 0.00 0.00 -0.274 OA BRANCH 79 81 ATOM 81 C LIG 1 -11.341 -0.128 2.999 0.00 0.00 +0.137 C ATOM 82 C LIG 1 -10.964 -1.145 4.075 0.00 0.00 +0.034 C BRANCH 81 83 ATOM 83 N LIG 1 -12.688 -0.362 2.420 0.00 0.00 -0.309 NA ATOM 84 H LIG 1 -12.777 0.262 1.611 0.00 0.00 +0.122 HD ATOM 85 C LIG 1 -12.905 -1.725 1.948 0.00 0.00 +0.101 C ENDBRANCH 81 83 ENDBRANCH 79 81 ENDBRANCH 76 77 BRANCH 76 86 ATOM 86 C LIG 1 -6.821 1.333 1.753 0.00 0.00 +0.038 C ATOM 87 C LIG 1 -6.041 1.843 0.531 0.00 0.00 +0.025 C ATOM 88 C LIG 1 -5.870 0.875 2.880 0.00 0.00 +0.025 C BRANCH 86 89 ATOM 89 S LIG 1 -7.650 2.867 2.503 0.00 0.00 -0.143 S BRANCH 89 90 ATOM 90 C LIG 1 -8.873 3.321 1.219 0.00 0.00 +0.165 C BRANCH 90 91 ATOM 91 C LIG 1 -8.389 4.380 0.231 0.00 0.00 +0.225 C ATOM 92 N LIG 1 -9.271 4.717 -0.798 0.00 0.00 -0.300 N ATOM 93 C LIG 1 -10.650 4.246 -0.899 0.00 0.00 +0.132 C ATOM 94 O LIG 1 -7.274 4.902 0.316 0.00 0.00 -0.275 OA BRANCH 92 95 ATOM 95 C LIG 1 -8.862 5.744 -1.754 0.00 0.00 +0.142 C BRANCH 95 96 ATOM 96 C LIG 1 -9.484 7.089 -1.464 0.00 0.00 -0.027 A ATOM 97 C LIG 1 -9.026 7.865 -0.389 0.00 0.00 +0.043 A ATOM 98 C LIG 1 -9.610 9.098 -0.123 0.00 0.00 +0.124 A ATOM 99 F LIG 1 -9.165 9.835 0.906 0.00 0.00 -0.205 F ATOM 100 C LIG 1 -10.650 9.584 -0.908 0.00 0.00 +0.038 A ATOM 101 C LIG 1 -11.115 8.823 -1.979 0.00 0.00 +0.003 A ATOM 102 C LIG 1 -10.537 7.580 -2.253 0.00 0.00 +0.005 A ENDBRANCH 95 96 ENDBRANCH 92 95 ENDBRANCH 90 91 ENDBRANCH 89 90 ENDBRANCH 86 89 ENDBRANCH 76 86 ENDBRANCH 8 76 TORSDOF 23