REMARK Name = BDB049045 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.584 -1.243 -1.924 0.00 0.00 -0.294 N ATOM 2 H LIG 1 -2.281 -1.968 -2.032 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -1.599 -0.471 -0.786 0.00 0.00 +0.218 C ATOM 4 O LIG 1 -0.707 0.325 -0.517 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.500 -1.210 -2.896 0.00 0.00 +0.236 C BRANCH 5 8 ATOM 6 N LIG 1 1.969 -1.156 -3.208 0.00 0.00 -0.308 N ATOM 7 H LIG 1 1.742 -0.733 -4.113 0.00 0.00 +0.149 HD ATOM 8 C LIG 1 0.927 -1.456 -2.357 0.00 0.00 +0.245 C ATOM 9 O LIG 1 1.137 -1.981 -1.261 0.00 0.00 -0.273 OA BRANCH 6 10 ATOM 10 C LIG 1 3.399 -1.317 -2.867 0.00 0.00 +0.102 C BRANCH 10 11 ATOM 11 C LIG 1 3.778 -0.316 -1.722 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 O LIG 1 3.441 -0.910 -0.448 0.00 0.00 -0.389 OA ATOM 13 H LIG 1 2.550 -1.319 -0.543 0.00 0.00 +0.210 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 5.247 0.097 -1.633 0.00 0.00 +0.129 C BRANCH 14 17 ATOM 15 N LIG 1 5.033 1.075 0.579 0.00 0.00 -0.315 N ATOM 16 H LIG 1 4.490 0.228 0.755 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 5.428 1.294 -0.718 0.00 0.00 +0.216 C ATOM 18 O LIG 1 5.913 2.349 -1.118 0.00 0.00 -0.276 OA BRANCH 15 19 ATOM 19 C LIG 1 5.114 2.088 1.609 0.00 0.00 +0.107 C BRANCH 19 20 ATOM 20 C LIG 1 6.467 2.064 2.343 0.00 0.00 +0.003 C ATOM 21 C LIG 1 6.584 3.307 3.231 0.00 0.00 +0.009 C BRANCH 20 23 ATOM 22 C LIG 1 7.981 0.619 3.829 0.00 0.00 +0.004 C ATOM 23 C LIG 1 6.622 0.761 3.157 0.00 0.00 +0.001 C ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 14 17 ENDBRANCH 11 14 ENDBRANCH 10 11 BRANCH 10 24 ATOM 24 C LIG 1 4.201 -1.176 -4.179 0.00 0.00 +0.028 C BRANCH 24 25 ATOM 25 C LIG 1 5.534 -1.953 -4.230 0.00 0.00 -0.015 C ATOM 26 C LIG 1 6.325 -1.529 -5.471 0.00 0.00 +0.007 C ATOM 27 C LIG 1 5.316 -3.468 -4.255 0.00 0.00 +0.007 C ENDBRANCH 24 25 ENDBRANCH 10 24 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 28 ATOM 28 S LIG 1 -0.720 0.173 -4.060 0.00 0.00 -0.016 S ATOM 29 O LIG 1 0.392 -0.033 -5.283 0.00 0.00 -0.160 OA ATOM 30 C LIG 1 -0.155 1.557 -3.054 0.00 0.00 +0.109 C ENDBRANCH 5 28 ENDBRANCH 1 5 BRANCH 3 31 ATOM 31 C LIG 1 -2.846 -0.655 0.075 0.00 0.00 +0.084 C BRANCH 31 32 ATOM 32 C LIG 1 -2.545 -0.143 1.504 0.00 0.00 +0.048 C BRANCH 32 33 ATOM 33 C LIG 1 -3.652 -0.358 2.520 0.00 0.00 -0.039 A ATOM 34 C LIG 1 -4.270 0.708 3.244 0.00 0.00 -0.015 A ATOM 35 C LIG 1 -5.328 0.395 4.139 0.00 0.00 -0.018 A ATOM 36 C LIG 1 -5.981 1.414 4.854 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -5.604 2.747 4.714 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -4.565 3.077 3.858 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -5.730 -0.935 4.319 0.00 0.00 +0.008 A ATOM 40 C LIG 1 -5.097 -1.969 3.640 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -3.909 2.074 3.136 0.00 0.00 +0.009 A ATOM 42 C LIG 1 -4.064 -1.683 2.757 0.00 0.00 +0.004 A ENDBRANCH 32 33 ENDBRANCH 31 32 BRANCH 31 43 ATOM 43 C LIG 1 -4.013 0.092 -0.618 0.00 0.00 +0.048 C BRANCH 43 44 ATOM 44 C LIG 1 -5.388 -0.524 -0.406 0.00 0.00 -0.039 A ATOM 45 C LIG 1 -6.490 0.185 0.162 0.00 0.00 -0.015 A ATOM 46 C LIG 1 -7.728 -0.495 0.320 0.00 0.00 -0.018 A ATOM 47 C LIG 1 -8.833 0.158 0.891 0.00 0.00 +0.008 A ATOM 48 C LIG 1 -8.749 1.483 1.310 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -7.557 2.173 1.154 0.00 0.00 +0.001 A ATOM 50 C LIG 1 -7.860 -1.825 -0.098 0.00 0.00 +0.008 A ATOM 51 C LIG 1 -6.795 -2.499 -0.682 0.00 0.00 +0.001 A ATOM 52 C LIG 1 -6.449 1.535 0.587 0.00 0.00 +0.009 A ATOM 53 C LIG 1 -5.574 -1.852 -0.840 0.00 0.00 +0.004 A ENDBRANCH 43 44 ENDBRANCH 31 43 ENDBRANCH 3 31 TORSDOF 18