REMARK Name = BDB043593 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.262 -1.416 -1.597 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.112 -1.333 -2.160 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.749 -1.520 -3.089 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.197 -1.257 -1.137 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.490 -1.078 0.042 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.573 -1.291 -2.059 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.194 -2.705 -2.218 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 3.437 -3.566 -0.960 0.00 0.00 -0.009 C ATOM 9 C LIG 1 4.372 -4.744 -1.326 0.00 0.00 +0.003 C ATOM 10 C LIG 1 4.269 -5.944 -0.383 0.00 0.00 +0.000 C ATOM 11 C LIG 1 3.814 -5.540 1.009 0.00 0.00 +0.000 C ATOM 12 C LIG 1 2.439 -4.877 0.974 0.00 0.00 +0.000 C ATOM 13 C LIG 1 2.157 -4.106 -0.319 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.201 -0.429 -0.925 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 O LIG 1 4.627 -0.468 -1.104 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 5.029 -0.666 -0.236 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 2.756 1.034 -1.001 0.00 0.00 +0.129 C BRANCH 17 23 ATOM 18 C LIG 1 2.837 3.579 3.000 0.00 0.00 +0.137 C ATOM 19 O LIG 1 1.565 3.016 3.425 0.00 0.00 -0.373 OA ATOM 20 C LIG 1 1.450 1.601 3.237 0.00 0.00 +0.179 C ATOM 21 C LIG 1 1.809 1.185 1.806 0.00 0.00 +0.136 C ATOM 22 N LIG 1 3.106 1.717 1.381 0.00 0.00 -0.297 N ATOM 23 C LIG 1 3.429 1.913 0.044 0.00 0.00 +0.218 C ATOM 24 O LIG 1 4.230 2.781 -0.309 0.00 0.00 -0.276 OA ATOM 25 C LIG 1 3.787 2.518 2.402 0.00 0.00 +0.139 C BRANCH 18 26 ATOM 26 C LIG 1 2.492 4.737 2.049 0.00 0.00 +0.048 C BRANCH 26 27 ATOM 27 C LIG 1 3.576 5.801 1.872 0.00 0.00 +0.080 C BRANCH 27 28 ATOM 28 N LIG 1 4.823 5.290 1.333 0.00 0.00 -0.330 NA ATOM 29 H LIG 1 4.645 4.664 0.537 0.00 0.00 +0.118 HD ATOM 30 H LIG 1 5.393 6.054 0.971 0.00 0.00 +0.118 HD ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 18 26 ENDBRANCH 17 23 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 31 ATOM 31 N LIG 1 -2.152 -0.861 -0.577 0.00 0.00 -0.302 N ATOM 32 H LIG 1 -1.698 -0.534 0.276 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 -3.398 -0.380 -0.924 0.00 0.00 +0.233 C ATOM 34 O LIG 1 -3.895 -0.576 -2.036 0.00 0.00 -0.274 OA BRANCH 33 35 ATOM 35 C LIG 1 -4.064 0.502 0.145 0.00 0.00 +0.167 C BRANCH 35 36 ATOM 36 N LIG 1 -3.725 1.940 -0.134 0.00 0.00 -0.168 NA ATOM 37 H LIG 1 -4.067 2.223 -1.057 0.00 0.00 +0.150 HD BRANCH 36 38 ATOM 38 S LIG 1 -2.093 2.311 -0.082 0.00 0.00 +0.098 S ATOM 39 O LIG 1 -1.565 2.056 -1.399 0.00 0.00 -0.141 OA ATOM 40 O LIG 1 -1.529 1.701 1.097 0.00 0.00 -0.141 OA BRANCH 38 41 ATOM 41 N LIG 1 -2.205 3.966 0.140 0.00 0.00 -0.162 NA ATOM 42 C LIG 1 -0.953 4.706 -0.224 0.00 0.00 +0.138 C ATOM 43 C LIG 1 -0.992 6.128 0.341 0.00 0.00 +0.177 C ATOM 44 O LIG 1 -1.037 6.160 1.774 0.00 0.00 -0.377 OA ATOM 45 C LIG 1 -1.680 5.016 2.350 0.00 0.00 +0.177 C ATOM 46 C LIG 1 -2.769 4.419 1.454 0.00 0.00 +0.138 C ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 35 36 BRANCH 35 47 ATOM 47 C LIG 1 -5.593 0.356 0.110 0.00 0.00 +0.065 C BRANCH 47 48 ATOM 48 C LIG 1 -6.064 -0.992 0.601 0.00 0.00 -0.045 A ATOM 49 C LIG 1 -6.375 -2.013 -0.308 0.00 0.00 +0.004 A ATOM 50 C LIG 1 -6.791 -3.264 0.147 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -6.902 -3.508 1.516 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -6.594 -2.501 2.428 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -6.175 -1.249 1.975 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 35 47 ENDBRANCH 33 35 ENDBRANCH 1 31 BRANCH 1 54 ATOM 54 C LIG 1 -1.578 -2.894 -1.899 0.00 0.00 +0.086 C BRANCH 54 55 ATOM 55 C LIG 1 -1.953 -3.100 -3.329 0.00 0.00 +0.038 A ATOM 56 N LIG 1 -3.038 -2.483 -3.907 0.00 0.00 -0.348 N ATOM 57 H LIG 1 -3.670 -1.831 -3.447 0.00 0.00 +0.166 HD ATOM 58 C LIG 1 -3.067 -2.851 -5.221 0.00 0.00 +0.196 A ATOM 59 N LIG 1 -2.087 -3.677 -5.510 0.00 0.00 -0.244 NA ATOM 60 C LIG 1 -1.399 -3.853 -4.340 0.00 0.00 +0.133 A ENDBRANCH 54 55 ENDBRANCH 1 54 TORSDOF 20