REMARK Name = BDB051383 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.152 0.369 -0.630 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.229 -0.419 -1.262 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 1.066 -1.416 -1.162 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 1.301 -0.194 -2.250 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -1.260 -0.069 -1.127 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 -1.327 0.007 -2.556 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -0.659 -0.609 -2.903 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -1.637 -1.497 -0.686 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 -3.099 -1.862 -1.052 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 -4.067 -0.980 -0.258 0.00 0.00 +0.216 C ATOM 11 N LIG 1 -5.258 -0.721 -0.898 0.00 0.00 -0.314 N ATOM 12 H LIG 1 -5.389 -1.046 -1.848 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -3.806 -0.550 0.862 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 -6.250 0.185 -0.341 0.00 0.00 +0.119 C BRANCH 14 15 ATOM 15 C LIG 1 -7.421 -0.516 0.380 0.00 0.00 +0.057 C ATOM 16 C LIG 1 -6.947 -1.431 1.521 0.00 0.00 +0.022 C ATOM 17 C LIG 1 -8.229 -1.361 -0.624 0.00 0.00 +0.022 C BRANCH 15 18 ATOM 18 C LIG 1 -8.333 0.579 0.954 0.00 0.00 +0.218 C ATOM 19 O LIG 1 -9.479 0.786 0.568 0.00 0.00 -0.275 OA ATOM 20 N LIG 1 -7.801 1.375 1.926 0.00 0.00 -0.329 N ATOM 21 H LIG 1 -6.936 1.162 2.405 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -8.419 2.055 2.350 0.00 0.00 +0.145 HD ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 23 ATOM 23 C LIG 1 -3.367 -3.379 -0.847 0.00 0.00 -0.005 C ATOM 24 C LIG 1 -4.690 -3.832 -1.472 0.00 0.00 +0.008 C ATOM 25 C LIG 1 -3.304 -3.828 0.616 0.00 0.00 +0.008 C ENDBRANCH 9 23 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 26 ATOM 26 C LIG 1 0.327 1.909 -0.856 0.00 0.00 +0.106 C BRANCH 26 27 ATOM 27 N LIG 1 1.537 2.447 -0.203 0.00 0.00 -0.294 NA BRANCH 27 28 ATOM 28 C LIG 1 1.344 3.718 0.525 0.00 0.00 +0.051 C ATOM 29 C LIG 1 0.718 4.854 -0.295 0.00 0.00 +0.024 C ATOM 30 C LIG 1 0.535 3.475 1.808 0.00 0.00 +0.024 C ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 C LIG 1 2.684 2.489 -1.125 0.00 0.00 +0.120 C BRANCH 31 36 ATOM 32 C LIG 1 5.532 1.162 1.050 0.00 0.00 +0.162 A ATOM 33 C LIG 1 6.497 2.179 0.904 0.00 0.00 +0.162 A ATOM 34 C LIG 1 6.209 3.296 0.111 0.00 0.00 +0.050 A ATOM 35 C LIG 1 4.977 3.406 -0.539 0.00 0.00 +0.009 A ATOM 36 C LIG 1 4.014 2.402 -0.404 0.00 0.00 -0.030 A ATOM 37 C LIG 1 4.305 1.282 0.392 0.00 0.00 +0.054 A BRANCH 33 38 ATOM 38 O LIG 1 7.682 1.986 1.571 0.00 0.00 -0.491 OA ATOM 39 C LIG 1 8.664 3.007 1.475 0.00 0.00 +0.277 C ENDBRANCH 33 38 BRANCH 32 40 ATOM 40 O LIG 1 5.895 0.099 1.838 0.00 0.00 -0.488 OA BRANCH 40 41 ATOM 41 C LIG 1 4.927 -0.899 2.154 0.00 0.00 +0.231 C BRANCH 41 42 ATOM 42 C LIG 1 4.888 -2.009 1.109 0.00 0.00 +0.069 C BRANCH 42 43 ATOM 43 C LIG 1 6.261 -2.625 0.871 0.00 0.00 +0.163 C BRANCH 43 45 ATOM 44 C LIG 1 7.358 -4.337 -0.318 0.00 0.00 +0.193 C ATOM 45 O LIG 1 6.106 -3.732 -0.021 0.00 0.00 -0.383 OA ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 31 36 ENDBRANCH 27 31 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 21