REMARK Name = BDB044856 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.540 -1.554 0.321 0.00 0.00 -0.305 N ATOM 2 H LIG 1 0.124 -1.957 -0.508 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 1.690 -0.803 0.198 0.00 0.00 +0.232 C ATOM 4 O LIG 1 2.357 -0.444 1.171 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.097 -0.399 -1.233 0.00 0.00 +0.167 C BRANCH 5 6 ATOM 6 N LIG 1 3.276 0.521 -1.096 0.00 0.00 -0.168 NA ATOM 7 H LIG 1 3.633 0.408 -0.139 0.00 0.00 +0.150 HD BRANCH 6 8 ATOM 8 S LIG 1 2.914 2.131 -1.353 0.00 0.00 +0.098 S ATOM 9 O LIG 1 2.528 2.283 -2.734 0.00 0.00 -0.141 OA ATOM 10 O LIG 1 2.078 2.593 -0.275 0.00 0.00 -0.141 OA BRANCH 8 11 ATOM 11 N LIG 1 4.454 2.776 -1.153 0.00 0.00 -0.162 NA ATOM 12 C LIG 1 4.666 4.064 -1.886 0.00 0.00 +0.138 C ATOM 13 C LIG 1 5.891 4.800 -1.337 0.00 0.00 +0.177 C ATOM 14 O LIG 1 5.749 5.173 0.039 0.00 0.00 -0.377 OA ATOM 15 C LIG 1 4.940 4.257 0.795 0.00 0.00 +0.177 C ATOM 16 C LIG 1 4.978 2.826 0.248 0.00 0.00 +0.138 C ENDBRANCH 8 11 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 5 17 ATOM 17 C LIG 1 2.448 -1.593 -2.134 0.00 0.00 +0.065 C BRANCH 17 18 ATOM 18 C LIG 1 3.326 -2.655 -1.511 0.00 0.00 -0.045 A ATOM 19 C LIG 1 2.799 -3.919 -1.203 0.00 0.00 +0.004 A ATOM 20 C LIG 1 3.600 -4.897 -0.613 0.00 0.00 +0.000 A ATOM 21 C LIG 1 4.936 -4.627 -0.327 0.00 0.00 +0.000 A ATOM 22 C LIG 1 5.474 -3.380 -0.639 0.00 0.00 +0.000 A ATOM 23 C LIG 1 4.675 -2.401 -1.233 0.00 0.00 +0.004 A ENDBRANCH 17 18 ENDBRANCH 5 17 ENDBRANCH 3 5 BRANCH 1 24 ATOM 24 C LIG 1 0.174 -2.106 1.618 0.00 0.00 +0.200 C BRANCH 24 27 ATOM 25 N LIG 1 -1.315 -0.160 2.190 0.00 0.00 -0.309 N ATOM 26 H LIG 1 -1.585 0.434 2.968 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 -0.383 -1.074 2.610 0.00 0.00 +0.230 C ATOM 28 O LIG 1 -0.095 -1.101 3.808 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 -2.384 -0.411 1.207 0.00 0.00 +0.102 C BRANCH 29 30 ATOM 30 C LIG 1 -3.656 -0.820 1.987 0.00 0.00 +0.028 C BRANCH 30 31 ATOM 31 C LIG 1 -4.851 -1.302 1.136 0.00 0.00 -0.009 C ATOM 32 C LIG 1 -4.570 -2.620 0.381 0.00 0.00 +0.003 C ATOM 33 C LIG 1 -5.183 -3.837 1.066 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -6.701 -3.715 1.193 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -7.179 -2.276 1.388 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -6.105 -1.409 2.032 0.00 0.00 +0.003 C ENDBRANCH 30 31 ENDBRANCH 29 30 BRANCH 29 37 ATOM 37 C LIG 1 -2.591 0.842 0.311 0.00 0.00 +0.137 C BRANCH 37 38 ATOM 38 O LIG 1 -2.765 1.995 1.132 0.00 0.00 -0.390 OA ATOM 39 H LIG 1 -1.907 2.161 1.568 0.00 0.00 +0.210 HD ENDBRANCH 37 38 BRANCH 37 40 ATOM 40 C LIG 1 -1.404 1.021 -0.642 0.00 0.00 +0.064 C BRANCH 40 41 ATOM 41 C LIG 1 -1.595 2.053 -1.761 0.00 0.00 +0.117 C BRANCH 41 42 ATOM 42 O LIG 1 -0.607 1.710 -2.742 0.00 0.00 -0.392 OA ATOM 43 H LIG 1 -0.347 2.507 -3.239 0.00 0.00 +0.210 HD ENDBRANCH 41 42 BRANCH 41 45 ATOM 44 C LIG 1 -1.704 4.528 -2.388 0.00 0.00 +0.006 C ATOM 45 C LIG 1 -1.428 3.505 -1.290 0.00 0.00 +0.028 C ENDBRANCH 41 45 ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 29 37 ENDBRANCH 25 29 ENDBRANCH 24 27 ENDBRANCH 1 24 TORSDOF 17