REMARK Name = BDB044205 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.081 2.435 -1.496 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.701 1.742 0.121 0.00 0.00 +0.231 C ATOM 3 N LIG 1 1.314 2.092 -1.154 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.973 2.737 -1.587 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 0.888 1.618 1.040 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.232 1.596 0.319 0.00 0.00 +0.145 C BRANCH 6 7 ATOM 7 N LIG 1 3.552 1.318 1.746 0.00 0.00 -0.305 NA ATOM 8 H LIG 1 2.937 1.922 2.302 0.00 0.00 +0.123 HD BRANCH 7 9 ATOM 9 C LIG 1 3.310 -0.062 2.173 0.00 0.00 +0.084 C BRANCH 9 11 ATOM 10 C LIG 1 4.581 0.252 4.363 0.00 0.00 +0.008 C ATOM 11 C LIG 1 3.262 -0.174 3.712 0.00 0.00 -0.003 C ATOM 12 C LIG 1 2.924 -1.611 4.118 0.00 0.00 +0.008 C ENDBRANCH 9 11 ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 13 ATOM 13 C LIG 1 3.969 0.758 -0.759 0.00 0.00 +0.063 C BRANCH 13 14 ATOM 14 C LIG 1 3.579 -0.686 -0.999 0.00 0.00 -0.045 A ATOM 15 C LIG 1 2.397 -1.024 -1.670 0.00 0.00 +0.004 A ATOM 16 C LIG 1 2.063 -2.360 -1.907 0.00 0.00 +0.000 A ATOM 17 C LIG 1 2.909 -3.378 -1.481 0.00 0.00 +0.000 A ATOM 18 C LIG 1 4.101 -3.061 -0.836 0.00 0.00 +0.000 A ATOM 19 C LIG 1 4.438 -1.724 -0.607 0.00 0.00 +0.004 A ENDBRANCH 13 14 ENDBRANCH 6 13 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 C LIG 1 -0.986 1.174 -1.476 0.00 0.00 +0.234 C ATOM 21 N LIG 1 -1.171 0.621 -0.226 0.00 0.00 -0.308 N ATOM 22 H LIG 1 -0.578 0.985 0.525 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 -1.530 0.716 -2.480 0.00 0.00 -0.274 OA BRANCH 21 24 ATOM 24 C LIG 1 -1.835 -0.663 -0.003 0.00 0.00 +0.104 C BRANCH 24 25 ATOM 25 C LIG 1 -0.889 -1.519 0.872 0.00 0.00 +0.028 C BRANCH 25 26 ATOM 26 C LIG 1 -1.315 -2.980 1.125 0.00 0.00 -0.009 C ATOM 27 C LIG 1 -1.477 -3.774 -0.182 0.00 0.00 +0.003 C ATOM 28 C LIG 1 -1.757 -5.255 0.066 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -0.709 -5.886 0.973 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -0.594 -5.127 2.288 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -0.281 -3.653 2.048 0.00 0.00 +0.003 C ENDBRANCH 25 26 ENDBRANCH 24 25 BRANCH 24 32 ATOM 32 C LIG 1 -3.246 -0.493 0.624 0.00 0.00 +0.163 C BRANCH 32 33 ATOM 33 O LIG 1 -3.157 0.076 1.936 0.00 0.00 -0.387 OA ATOM 34 H LIG 1 -2.671 0.915 1.849 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 -4.262 0.285 -0.266 0.00 0.00 +0.145 C BRANCH 35 36 ATOM 36 O LIG 1 -5.604 -0.053 0.139 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 -5.636 -1.001 0.344 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 -4.171 1.819 -0.169 0.00 0.00 +0.037 C BRANCH 38 39 ATOM 39 C LIG 1 -4.707 2.555 -1.417 0.00 0.00 -0.015 C ATOM 40 C LIG 1 -4.447 4.058 -1.279 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -6.195 2.311 -1.670 0.00 0.00 +0.007 C ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 32 35 ENDBRANCH 24 32 ENDBRANCH 21 24 ENDBRANCH 1 20 BRANCH 1 42 ATOM 42 C LIG 1 -0.161 3.059 -2.904 0.00 0.00 +0.088 C BRANCH 42 43 ATOM 43 C LIG 1 0.677 4.285 -3.088 0.00 0.00 +0.061 A ATOM 44 N LIG 1 1.527 4.736 -2.096 0.00 0.00 -0.241 NA ATOM 45 C LIG 1 2.104 5.809 -2.588 0.00 0.00 +0.196 A ATOM 46 N LIG 1 1.700 6.051 -3.874 0.00 0.00 -0.351 N ATOM 47 H LIG 1 1.997 6.821 -4.456 0.00 0.00 +0.166 HD ATOM 48 C LIG 1 0.798 5.079 -4.212 0.00 0.00 +0.107 A ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 19