REMARK Name = BDB043802 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.294 -1.559 -0.140 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.042 -0.997 -0.689 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.955 -1.729 -1.385 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.987 -0.762 0.171 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.042 0.059 1.085 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.325 -0.267 -0.650 0.00 0.00 +0.103 C BRANCH 6 7 ATOM 7 C LIG 1 -4.206 -0.659 0.556 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.669 -2.132 0.666 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -5.087 -2.762 -0.667 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.748 -4.130 -0.467 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.209 -4.904 0.737 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.779 -4.508 1.073 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.667 -3.021 1.420 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.095 1.276 -0.791 0.00 0.00 +0.154 C BRANCH 14 21 ATOM 15 N LIG 1 -5.301 4.335 -1.222 0.00 0.00 -0.165 NA ATOM 16 S LIG 1 -6.195 3.610 0.022 0.00 0.00 +0.097 S ATOM 17 O LIG 1 -6.254 4.462 1.180 0.00 0.00 -0.141 OA ATOM 18 O LIG 1 -7.331 2.942 -0.557 0.00 0.00 -0.141 OA ATOM 19 N LIG 1 -5.022 2.428 0.342 0.00 0.00 -0.173 NA ATOM 20 H LIG 1 -4.381 2.816 1.037 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 -4.393 2.087 -0.967 0.00 0.00 +0.123 C ATOM 22 C LIG 1 -4.161 3.463 -1.630 0.00 0.00 +0.133 C BRANCH 15 24 ATOM 23 C LIG 1 -6.181 6.630 -1.331 0.00 0.00 +0.022 C ATOM 24 C LIG 1 -4.958 5.764 -1.083 0.00 0.00 +0.107 C ENDBRANCH 15 24 ENDBRANCH 14 21 BRANCH 14 25 ATOM 25 O LIG 1 -2.257 1.499 -1.943 0.00 0.00 -0.388 OA ATOM 26 H LIG 1 -1.464 0.946 -1.809 0.00 0.00 +0.210 HD ENDBRANCH 14 25 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 27 ATOM 27 N LIG 1 1.425 -0.817 0.403 0.00 0.00 -0.302 N ATOM 28 H LIG 1 1.255 -0.304 1.264 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 2.692 -0.935 -0.109 0.00 0.00 +0.234 C ATOM 30 O LIG 1 2.951 -1.715 -1.026 0.00 0.00 -0.274 OA BRANCH 29 31 ATOM 31 C LIG 1 3.765 -0.061 0.569 0.00 0.00 +0.166 C BRANCH 31 32 ATOM 32 N LIG 1 5.032 -0.307 -0.105 0.00 0.00 -0.269 N ATOM 33 H LIG 1 5.020 -0.773 -1.006 0.00 0.00 +0.153 HD ATOM 34 C LIG 1 6.237 -0.099 0.480 0.00 0.00 +0.401 C ATOM 35 O LIG 1 6.391 0.361 1.600 0.00 0.00 -0.226 OA BRANCH 34 36 ATOM 36 O LIG 1 7.211 -0.484 -0.373 0.00 0.00 -0.445 OA BRANCH 36 37 ATOM 37 C LIG 1 8.608 -0.381 0.004 0.00 0.00 +0.107 C ATOM 38 C LIG 1 8.927 -1.276 1.207 0.00 0.00 +0.055 C ATOM 39 C LIG 1 9.014 1.077 0.251 0.00 0.00 +0.055 C ATOM 40 C LIG 1 9.381 -0.905 -1.216 0.00 0.00 +0.055 C ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 41 ATOM 41 C LIG 1 3.394 1.434 0.622 0.00 0.00 +0.067 C BRANCH 41 42 ATOM 42 C LIG 1 2.923 2.033 -0.687 0.00 0.00 -0.045 A ATOM 43 C LIG 1 3.825 2.274 -1.732 0.00 0.00 +0.004 A ATOM 44 C LIG 1 3.381 2.814 -2.940 0.00 0.00 +0.000 A ATOM 45 C LIG 1 2.034 3.124 -3.114 0.00 0.00 +0.000 A ATOM 46 C LIG 1 1.129 2.901 -2.079 0.00 0.00 +0.000 A ATOM 47 C LIG 1 1.570 2.358 -0.871 0.00 0.00 +0.004 A ENDBRANCH 41 42 ENDBRANCH 31 41 ENDBRANCH 29 31 ENDBRANCH 1 27 BRANCH 1 48 ATOM 48 C LIG 1 0.233 -3.016 0.344 0.00 0.00 +0.086 C BRANCH 48 49 ATOM 49 C LIG 1 0.532 -3.183 1.799 0.00 0.00 +0.038 A ATOM 50 N LIG 1 1.645 -3.850 2.253 0.00 0.00 -0.348 N ATOM 51 H LIG 1 2.355 -4.295 1.687 0.00 0.00 +0.166 HD ATOM 52 C LIG 1 1.632 -3.797 3.617 0.00 0.00 +0.196 A ATOM 53 N LIG 1 0.587 -3.140 4.062 0.00 0.00 -0.244 NA ATOM 54 C LIG 1 -0.106 -2.756 2.944 0.00 0.00 +0.133 A ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 17