REMARK Name = BDB059041 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.285 0.446 0.054 0.00 0.00 -0.281 N ATOM 2 H LIG 1 0.621 0.227 0.983 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 -3.176 1.059 -1.238 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -3.934 0.862 -0.058 0.00 0.00 +0.055 A ATOM 5 C LIG 1 -3.259 0.560 1.133 0.00 0.00 +0.072 A ATOM 6 C LIG 1 -1.866 0.429 1.152 0.00 0.00 +0.143 A ATOM 7 C LIG 1 -1.110 0.603 -0.032 0.00 0.00 +0.078 A ATOM 8 C LIG 1 -1.785 0.919 -1.219 0.00 0.00 +0.052 A BRANCH 3 10 ATOM 9 C LIG 1 -3.478 1.694 -3.649 0.00 0.00 +0.241 C ATOM 10 N LIG 1 -3.919 1.431 -2.380 0.00 0.00 -0.280 N ATOM 11 H LIG 1 -4.898 1.574 -2.157 0.00 0.00 +0.155 HD ATOM 12 O LIG 1 -2.328 1.663 -4.067 0.00 0.00 -0.271 OA BRANCH 9 14 ATOM 13 C LIG 1 -5.841 1.736 -4.539 0.00 0.00 +0.013 C ATOM 14 C LIG 1 -4.554 2.104 -4.599 0.00 0.00 +0.060 C ENDBRANCH 9 14 ENDBRANCH 3 10 BRANCH 4 15 ATOM 15 N LIG 1 -5.348 0.950 -0.127 0.00 0.00 -0.330 N ATOM 16 C LIG 1 -5.982 1.715 0.947 0.00 0.00 +0.129 C BRANCH 15 17 ATOM 17 C LIG 1 -6.005 -0.328 -0.503 0.00 0.00 +0.120 C BRANCH 17 18 ATOM 18 C LIG 1 -5.922 -1.480 0.532 0.00 0.00 +0.102 C BRANCH 18 19 ATOM 19 N LIG 1 -6.619 -1.262 1.821 0.00 0.00 -0.307 NA ATOM 20 C LIG 1 -6.234 -2.304 2.777 0.00 0.00 +0.104 C ATOM 21 C LIG 1 -8.073 -1.256 1.656 0.00 0.00 +0.104 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 4 15 BRANCH 6 22 ATOM 22 O LIG 1 -1.127 0.115 2.273 0.00 0.00 -0.493 OA ATOM 23 C LIG 1 -1.827 0.015 3.506 0.00 0.00 +0.277 C ENDBRANCH 6 22 ENDBRANCH 1 7 BRANCH 1 24 ATOM 24 C LIG 1 1.344 0.570 -0.833 0.00 0.00 +0.221 A ATOM 25 N LIG 1 2.561 0.339 -0.309 0.00 0.00 -0.199 NA ATOM 26 C LIG 1 3.636 0.432 -1.112 0.00 0.00 +0.128 A ATOM 27 C LIG 1 3.515 0.795 -2.433 0.00 0.00 +0.063 A ATOM 28 C LIG 1 2.241 1.016 -2.888 0.00 0.00 +0.118 A ATOM 29 N LIG 1 1.154 0.898 -2.114 0.00 0.00 -0.223 NA BRANCH 26 30 ATOM 30 N LIG 1 4.865 0.179 -0.497 0.00 0.00 -0.298 N ATOM 31 H LIG 1 4.718 0.110 0.515 0.00 0.00 +0.154 HD BRANCH 30 32 ATOM 32 C LIG 1 6.118 -0.275 -0.944 0.00 0.00 +0.059 A ATOM 33 C LIG 1 7.287 -0.100 -0.178 0.00 0.00 +0.127 A ATOM 34 C LIG 1 8.555 -0.462 -0.670 0.00 0.00 +0.030 A ATOM 35 C LIG 1 8.677 -1.028 -1.934 0.00 0.00 +0.002 A ATOM 36 C LIG 1 7.537 -1.236 -2.700 0.00 0.00 +0.002 A ATOM 37 C LIG 1 6.280 -0.860 -2.211 0.00 0.00 +0.025 A BRANCH 33 38 ATOM 38 S LIG 1 7.239 0.558 1.473 0.00 0.00 +0.062 S ATOM 39 O LIG 1 5.880 0.488 1.974 0.00 0.00 -0.153 OA ATOM 40 O LIG 1 7.980 1.801 1.460 0.00 0.00 -0.153 OA BRANCH 38 41 ATOM 41 N LIG 1 8.142 -0.592 2.378 0.00 0.00 -0.183 NA ATOM 42 C LIG 1 8.549 -0.081 3.708 0.00 0.00 +0.131 C ATOM 43 C LIG 1 7.510 -1.929 2.483 0.00 0.00 +0.131 C ENDBRANCH 38 41 ENDBRANCH 33 38 ENDBRANCH 30 32 ENDBRANCH 26 30 ENDBRANCH 1 24 TORSDOF 13