REMARK Name = BDB036433 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.713 -2.897 -5.130 0.00 0.00 -0.046 A ATOM 2 C LIG 1 0.561 -1.878 -4.182 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -0.708 -1.345 -3.910 0.00 0.00 +0.150 A ATOM 4 C LIG 1 -1.840 -1.824 -4.583 0.00 0.00 +0.147 A ATOM 5 C LIG 1 -1.681 -2.826 -5.544 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -0.418 -3.367 -5.805 0.00 0.00 +0.007 A ENDROOT BRANCH 3 7 ATOM 7 S LIG 1 -0.896 -0.073 -2.688 0.00 0.00 +0.077 S ATOM 8 O LIG 1 -1.995 -0.408 -1.805 0.00 0.00 -0.150 OA ATOM 9 O LIG 1 -0.853 1.195 -3.388 0.00 0.00 -0.150 OA BRANCH 7 10 ATOM 10 N LIG 1 0.508 -0.106 -1.779 0.00 0.00 -0.196 N ATOM 11 H LIG 1 0.964 0.804 -1.715 0.00 0.00 +0.175 HD BRANCH 10 12 ATOM 12 C LIG 1 0.712 -1.006 -0.741 0.00 0.00 +0.192 A ATOM 13 C LIG 1 1.541 -0.748 0.379 0.00 0.00 +0.106 A ATOM 14 C LIG 1 1.471 -1.914 1.114 0.00 0.00 +0.173 A ATOM 15 C LIG 1 2.134 -2.127 2.318 0.00 0.00 +0.055 A ATOM 16 C LIG 1 2.919 -1.065 2.799 0.00 0.00 -0.019 A ATOM 17 C LIG 1 2.998 0.142 2.070 0.00 0.00 +0.052 A ATOM 18 O LIG 1 0.665 -2.803 0.474 0.00 0.00 -0.353 OA ATOM 19 C LIG 1 2.329 0.321 0.846 0.00 0.00 +0.135 A ATOM 20 N LIG 1 0.192 -2.237 -0.699 0.00 0.00 -0.060 NA BRANCH 19 21 ATOM 21 O LIG 1 2.369 1.452 0.076 0.00 0.00 -0.494 OA ATOM 22 C LIG 1 3.340 2.435 0.423 0.00 0.00 +0.277 C ENDBRANCH 19 21 BRANCH 16 23 ATOM 23 C LIG 1 3.673 -1.228 4.103 0.00 0.00 +0.178 C BRANCH 23 24 ATOM 24 N LIG 1 5.113 -1.096 3.920 0.00 0.00 -0.267 N ATOM 25 N LIG 1 5.813 -2.078 3.319 0.00 0.00 -0.179 NA ATOM 26 C LIG 1 7.057 -1.598 3.271 0.00 0.00 +0.139 A ATOM 27 C LIG 1 7.176 -0.328 3.881 0.00 0.00 +0.007 A ATOM 28 C LIG 1 5.894 -0.042 4.309 0.00 0.00 +0.113 A BRANCH 27 29 ATOM 29 C LIG 1 8.406 0.492 4.012 0.00 0.00 +0.146 C BRANCH 29 30 ATOM 30 N LIG 1 8.366 1.531 3.017 0.00 0.00 -0.277 N ATOM 31 H LIG 1 7.719 2.298 3.119 0.00 0.00 +0.152 HD ATOM 32 C LIG 1 8.912 1.375 1.782 0.00 0.00 +0.400 C ATOM 33 O LIG 1 9.607 0.436 1.426 0.00 0.00 -0.226 OA BRANCH 32 34 ATOM 34 O LIG 1 8.548 2.425 1.006 0.00 0.00 -0.454 OA ATOM 35 C LIG 1 9.047 2.355 -0.332 0.00 0.00 +0.282 C ENDBRANCH 32 34 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 23 24 ENDBRANCH 16 23 ENDBRANCH 10 12 ENDBRANCH 7 10 ENDBRANCH 3 7 BRANCH 1 37 ATOM 36 C LIG 1 2.432 -4.566 -4.389 0.00 0.00 +0.009 C ATOM 37 C LIG 1 2.072 -3.490 -5.403 0.00 0.00 +0.032 C ENDBRANCH 1 37 BRANCH 4 38 ATOM 38 O LIG 1 -3.045 -1.225 -4.346 0.00 0.00 -0.488 OA BRANCH 38 39 ATOM 39 C LIG 1 -4.196 -2.078 -4.231 0.00 0.00 +0.248 C BRANCH 39 40 ATOM 40 C LIG 1 -4.205 -2.865 -2.913 0.00 0.00 +0.148 C BRANCH 40 41 ATOM 41 N LIG 1 -4.268 -2.006 -1.750 0.00 0.00 -0.278 N ATOM 42 H LIG 1 -3.418 -1.510 -1.474 0.00 0.00 +0.152 HD ATOM 43 C LIG 1 -5.412 -1.373 -1.376 0.00 0.00 +0.400 C ATOM 44 O LIG 1 -6.521 -1.577 -1.849 0.00 0.00 -0.226 OA BRANCH 43 45 ATOM 45 O LIG 1 -5.119 -0.462 -0.421 0.00 0.00 -0.450 OA BRANCH 45 46 ATOM 46 C LIG 1 -6.221 0.347 0.005 0.00 0.00 +0.242 C BRANCH 46 47 ATOM 47 C LIG 1 -5.790 1.223 1.187 0.00 0.00 +0.065 C ATOM 48 C LIG 1 -4.587 2.161 0.850 0.00 0.00 +0.033 C ATOM 49 C LIG 1 -4.813 3.488 1.651 0.00 0.00 +0.049 C ATOM 50 C LIG 1 -3.992 3.607 2.911 0.00 0.00 -0.018 C ATOM 51 C LIG 1 -2.924 2.831 3.143 0.00 0.00 -0.004 C ATOM 52 C LIG 1 -2.497 1.834 2.194 0.00 0.00 -0.004 C ATOM 53 C LIG 1 -6.296 3.454 1.907 0.00 0.00 -0.036 A ATOM 54 C LIG 1 -7.093 4.501 2.353 0.00 0.00 +0.004 A ATOM 55 C LIG 1 -8.459 4.275 2.531 0.00 0.00 +0.000 A ATOM 56 C LIG 1 -9.009 3.013 2.271 0.00 0.00 +0.000 A ATOM 57 C LIG 1 -8.202 1.964 1.825 0.00 0.00 +0.004 A ATOM 58 C LIG 1 -3.253 1.504 1.138 0.00 0.00 -0.022 C ATOM 59 C LIG 1 -6.846 2.198 1.633 0.00 0.00 -0.037 A ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 4 38 TORSDOF 17