REMARK Name = BDB044319 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.780 -0.818 0.535 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.495 -0.355 0.423 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.304 0.572 0.059 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 2.022 -1.922 1.025 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -0.675 -1.155 0.804 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 C LIG 1 -1.862 -0.697 -0.087 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -3.135 -0.871 0.413 0.00 0.00 -0.308 N ATOM 8 H LIG 1 -3.221 -0.734 1.421 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -1.673 -0.260 -1.227 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -4.323 -0.435 -0.355 0.00 0.00 +0.108 C BRANCH 10 11 ATOM 11 C LIG 1 -4.540 1.108 -0.222 0.00 0.00 +0.160 C BRANCH 11 12 ATOM 12 O LIG 1 -3.300 1.822 -0.404 0.00 0.00 -0.388 OA ATOM 13 H LIG 1 -2.854 1.381 -1.159 0.00 0.00 +0.210 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 -5.533 1.702 -1.229 0.00 0.00 +0.189 C BRANCH 14 15 ATOM 15 O LIG 1 -5.173 1.342 -2.561 0.00 0.00 -0.392 OA ATOM 16 H LIG 1 -5.883 1.667 -3.142 0.00 0.00 +0.210 HD ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 10 11 BRANCH 10 17 ATOM 17 C LIG 1 -5.530 -1.266 0.142 0.00 0.00 +0.060 C BRANCH 17 18 ATOM 18 C LIG 1 -6.767 -1.279 -0.722 0.00 0.00 -0.046 A ATOM 19 C LIG 1 -6.701 -1.636 -2.077 0.00 0.00 +0.004 A ATOM 20 C LIG 1 -7.856 -1.661 -2.861 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -9.091 -1.346 -2.299 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -9.173 -1.010 -0.949 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -8.019 -0.983 -0.163 0.00 0.00 +0.004 A ENDBRANCH 17 18 ENDBRANCH 10 17 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 24 ATOM 24 C LIG 1 -0.902 -1.133 2.321 0.00 0.00 +0.088 C BRANCH 24 25 ATOM 25 C LIG 1 -1.419 0.170 2.823 0.00 0.00 +0.061 A ATOM 26 N LIG 1 -2.776 0.343 2.996 0.00 0.00 -0.241 NA ATOM 27 C LIG 1 -2.918 1.591 3.384 0.00 0.00 +0.196 A ATOM 28 N LIG 1 -1.714 2.231 3.468 0.00 0.00 -0.351 N ATOM 29 H LIG 1 -1.573 3.198 3.724 0.00 0.00 +0.166 HD ATOM 30 C LIG 1 -0.743 1.331 3.124 0.00 0.00 +0.107 A ENDBRANCH 24 25 ENDBRANCH 5 24 ENDBRANCH 2 5 BRANCH 1 31 ATOM 31 C LIG 1 2.898 0.180 0.135 0.00 0.00 +0.166 C BRANCH 31 34 ATOM 32 O LIG 1 4.244 -1.600 -1.700 0.00 0.00 -0.226 OA ATOM 33 C LIG 1 4.662 -1.412 -0.569 0.00 0.00 +0.401 C ATOM 34 N LIG 1 4.193 -0.484 0.313 0.00 0.00 -0.269 N ATOM 35 H LIG 1 4.476 -0.695 1.260 0.00 0.00 +0.153 HD BRANCH 33 36 ATOM 36 O LIG 1 5.667 -2.100 0.019 0.00 0.00 -0.446 OA BRANCH 36 37 ATOM 37 C LIG 1 6.206 -3.136 -0.803 0.00 0.00 +0.269 C BRANCH 37 38 ATOM 38 C LIG 1 7.285 -3.837 -0.019 0.00 0.00 -0.010 A ATOM 39 C LIG 1 6.947 -4.782 0.961 0.00 0.00 +0.007 A ATOM 40 C LIG 1 7.942 -5.425 1.698 0.00 0.00 +0.000 A ATOM 41 C LIG 1 9.284 -5.126 1.468 0.00 0.00 +0.000 A ATOM 42 C LIG 1 9.631 -4.181 0.504 0.00 0.00 +0.000 A ATOM 43 C LIG 1 8.637 -3.535 -0.234 0.00 0.00 +0.007 A ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 31 34 BRANCH 31 44 ATOM 44 C LIG 1 2.731 0.820 -1.261 0.00 0.00 +0.067 C BRANCH 44 45 ATOM 45 C LIG 1 1.934 2.118 -1.260 0.00 0.00 -0.037 A ATOM 46 C LIG 1 2.420 3.317 -0.663 0.00 0.00 -0.015 A ATOM 47 C LIG 1 1.578 4.459 -0.644 0.00 0.00 -0.018 A ATOM 48 C LIG 1 2.020 5.651 -0.046 0.00 0.00 +0.008 A ATOM 49 C LIG 1 3.288 5.742 0.525 0.00 0.00 +0.001 A ATOM 50 C LIG 1 4.133 4.642 0.498 0.00 0.00 +0.001 A ATOM 51 C LIG 1 0.305 4.401 -1.227 0.00 0.00 +0.008 A ATOM 52 C LIG 1 -0.145 3.238 -1.844 0.00 0.00 +0.001 A ATOM 53 C LIG 1 3.707 3.448 -0.090 0.00 0.00 +0.009 A ATOM 54 C LIG 1 0.667 2.111 -1.871 0.00 0.00 +0.004 A ENDBRANCH 44 45 ENDBRANCH 31 44 ENDBRANCH 1 31 TORSDOF 18