REMARK Name = BDB043318 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.437 -0.782 -0.713 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.513 -0.117 -1.852 0.00 0.00 +0.218 C ATOM 3 N LIG 1 1.806 -0.269 -0.685 0.00 0.00 -0.303 N ATOM 4 H LIG 1 2.009 0.388 0.056 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 2.158 -0.555 -2.936 0.00 0.00 -0.275 OA BRANCH 2 8 ATOM 6 C LIG 1 5.089 -0.043 -1.519 0.00 0.00 +0.014 C ATOM 7 C LIG 1 4.522 0.867 -0.446 0.00 0.00 +0.091 C ATOM 8 C LIG 1 3.771 0.661 -1.747 0.00 0.00 +0.091 C BRANCH 7 9 ATOM 9 C LIG 1 5.192 2.164 -0.163 0.00 0.00 +0.220 C ATOM 10 N LIG 1 4.387 3.230 0.203 0.00 0.00 -0.297 N ATOM 11 C LIG 1 5.009 4.488 0.617 0.00 0.00 +0.136 C ATOM 12 C LIG 1 4.273 5.074 1.827 0.00 0.00 +0.179 C ATOM 13 O LIG 1 2.869 5.292 1.618 0.00 0.00 -0.377 OA ATOM 14 C LIG 1 2.326 4.582 0.497 0.00 0.00 +0.179 C ATOM 15 C LIG 1 2.928 3.183 0.328 0.00 0.00 +0.136 C ATOM 16 O LIG 1 6.414 2.225 -0.223 0.00 0.00 -0.275 OA ENDBRANCH 7 9 BRANCH 6 17 ATOM 17 C LIG 1 5.165 -1.527 -1.278 0.00 0.00 +0.008 C BRANCH 17 19 ATOM 18 C LIG 1 6.274 -3.358 0.044 0.00 0.00 +0.007 C ATOM 19 C LIG 1 6.422 -1.928 -0.483 0.00 0.00 -0.017 C ATOM 20 C LIG 1 7.692 -1.826 -1.331 0.00 0.00 +0.007 C ENDBRANCH 17 19 ENDBRANCH 6 17 ENDBRANCH 2 8 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 -0.507 0.433 -0.627 0.00 0.00 +0.234 C ATOM 22 N LIG 1 -1.808 0.164 -1.014 0.00 0.00 -0.308 N ATOM 23 H LIG 1 -1.903 -0.648 -1.614 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -0.137 1.525 -0.197 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 -2.789 1.228 -1.227 0.00 0.00 +0.104 C BRANCH 25 26 ATOM 26 C LIG 1 -3.894 0.792 -2.228 0.00 0.00 +0.028 C BRANCH 26 27 ATOM 27 C LIG 1 -4.945 -0.247 -1.798 0.00 0.00 -0.009 C ATOM 28 C LIG 1 -6.014 -0.415 -2.893 0.00 0.00 +0.003 C ATOM 29 C LIG 1 -7.174 -1.305 -2.432 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -6.791 -2.282 -1.320 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -5.360 -2.772 -1.484 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -4.343 -1.624 -1.460 0.00 0.00 +0.003 C ENDBRANCH 26 27 ENDBRANCH 25 26 BRANCH 25 33 ATOM 33 C LIG 1 -3.233 2.048 0.031 0.00 0.00 +0.163 C BRANCH 33 34 ATOM 34 O LIG 1 -4.336 2.899 -0.346 0.00 0.00 -0.387 OA ATOM 35 H LIG 1 -5.141 2.434 -0.039 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 -3.625 1.373 1.375 0.00 0.00 +0.145 C BRANCH 36 37 ATOM 37 O LIG 1 -4.857 0.666 1.226 0.00 0.00 -0.389 OA ATOM 38 H LIG 1 -4.665 -0.287 1.201 0.00 0.00 +0.210 HD ENDBRANCH 36 37 BRANCH 36 39 ATOM 39 C LIG 1 -2.541 0.505 2.027 0.00 0.00 +0.037 C BRANCH 39 40 ATOM 40 C LIG 1 -2.730 0.158 3.523 0.00 0.00 -0.015 C ATOM 41 C LIG 1 -3.949 -0.720 3.799 0.00 0.00 +0.007 C ATOM 42 C LIG 1 -2.752 1.400 4.414 0.00 0.00 +0.007 C ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 33 36 ENDBRANCH 25 33 ENDBRANCH 22 25 ENDBRANCH 1 21 BRANCH 1 43 ATOM 43 C LIG 1 0.159 -1.734 0.454 0.00 0.00 +0.087 C BRANCH 43 44 ATOM 44 C LIG 1 0.768 -3.079 0.230 0.00 0.00 +0.051 A ATOM 45 N LIG 1 0.103 -3.962 -0.608 0.00 0.00 -0.252 NA ATOM 46 C LIG 1 0.797 -5.073 -0.714 0.00 0.00 +0.156 A ATOM 47 S LIG 1 2.243 -5.152 0.205 0.00 0.00 -0.084 S ATOM 48 C LIG 1 1.944 -3.562 0.773 0.00 0.00 +0.070 A ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 17