REMARK Name = BDB064895 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.406 -1.593 -1.365 0.00 0.00 -0.277 N ATOM 2 C LIG 1 3.143 -1.236 -0.776 0.00 0.00 +0.201 C ATOM 3 N LIG 1 2.196 -2.179 -1.354 0.00 0.00 -0.267 N ATOM 4 C LIG 1 0.945 -2.348 -0.751 0.00 0.00 +0.222 C ATOM 5 O LIG 1 0.631 -3.398 -0.192 0.00 0.00 -0.275 OA ATOM 6 C LIG 1 2.925 -3.400 -1.706 0.00 0.00 +0.161 C ATOM 7 C LIG 1 2.450 -4.031 -2.999 0.00 0.00 +0.038 C ATOM 8 C LIG 1 4.361 -2.905 -1.819 0.00 0.00 +0.238 C ATOM 9 O LIG 1 5.318 -3.567 -2.192 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 2.802 0.223 -0.995 0.00 0.00 +0.038 A ATOM 11 C LIG 1 2.781 1.123 0.086 0.00 0.00 +0.169 A ATOM 12 C LIG 1 2.417 2.462 -0.114 0.00 0.00 +0.164 A ATOM 13 C LIG 1 2.052 2.921 -1.379 0.00 0.00 +0.082 A ATOM 14 C LIG 1 2.115 2.042 -2.467 0.00 0.00 +0.130 A ATOM 15 C LIG 1 2.498 0.706 -2.284 0.00 0.00 +0.043 A BRANCH 14 16 ATOM 16 N LIG 1 1.769 2.525 -3.810 0.00 0.00 +0.057 N ATOM 17 O LIG 1 1.753 1.699 -4.732 0.00 0.00 -0.126 OA ATOM 18 O LIG 1 1.513 3.731 -3.936 0.00 0.00 -0.126 OA ENDBRANCH 14 16 BRANCH 12 19 ATOM 19 O LIG 1 2.352 3.346 0.932 0.00 0.00 -0.491 OA ATOM 20 C LIG 1 3.630 3.968 1.122 0.00 0.00 +0.277 C ENDBRANCH 12 19 BRANCH 11 21 ATOM 21 O LIG 1 3.257 0.679 1.290 0.00 0.00 -0.477 OA BRANCH 21 22 ATOM 22 C LIG 1 2.286 0.654 2.339 0.00 0.00 +0.349 C BRANCH 22 23 ATOM 23 C LIG 1 2.478 -0.604 3.166 0.00 0.00 +0.343 C ATOM 24 O LIG 1 3.284 -1.499 2.967 0.00 0.00 -0.247 OA BRANCH 23 25 ATOM 25 O LIG 1 1.615 -0.675 4.197 0.00 0.00 -0.478 OA ATOM 26 H LIG 1 1.805 -1.531 4.635 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 2 10 BRANCH 1 28 ATOM 27 C LIG 1 6.152 -1.403 0.386 0.00 0.00 +0.024 C ATOM 28 C LIG 1 5.665 -0.970 -0.988 0.00 0.00 +0.106 C ENDBRANCH 1 28 BRANCH 4 29 ATOM 29 C LIG 1 -0.017 -1.159 -0.869 0.00 0.00 +0.138 C BRANCH 29 30 ATOM 30 C LIG 1 -1.476 -1.544 -1.069 0.00 0.00 +0.045 A ATOM 31 C LIG 1 -2.505 -0.935 -0.309 0.00 0.00 +0.140 A ATOM 32 O LIG 1 -2.130 0.083 0.538 0.00 0.00 -0.455 OA ATOM 33 C LIG 1 -3.090 0.929 1.046 0.00 0.00 +0.140 A ATOM 34 C LIG 1 -2.639 2.150 1.596 0.00 0.00 +0.047 A ATOM 35 C LIG 1 -3.573 3.036 2.163 0.00 0.00 +0.127 A ATOM 36 C LIG 1 -4.924 2.710 2.190 0.00 0.00 +0.046 A ATOM 37 C LIG 1 -5.354 1.499 1.652 0.00 0.00 +0.012 A ATOM 38 C LIG 1 -4.453 0.603 1.044 0.00 0.00 +0.005 A ATOM 39 C LIG 1 -4.937 -0.700 0.408 0.00 0.00 +0.022 C ATOM 40 C LIG 1 -5.332 -1.684 1.528 0.00 0.00 +0.021 C ATOM 41 C LIG 1 -6.178 -0.407 -0.481 0.00 0.00 +0.021 C ATOM 42 C LIG 1 -3.839 -1.342 -0.441 0.00 0.00 +0.005 A ATOM 43 C LIG 1 -4.129 -2.369 -1.355 0.00 0.00 +0.012 A ATOM 44 C LIG 1 -3.143 -2.902 -2.184 0.00 0.00 +0.046 A ATOM 45 C LIG 1 -1.825 -2.466 -2.077 0.00 0.00 +0.127 A BRANCH 35 46 ATOM 46 O LIG 1 -3.099 4.237 2.628 0.00 0.00 -0.495 OA ATOM 47 C LIG 1 -3.626 4.605 3.903 0.00 0.00 +0.277 C ENDBRANCH 35 46 BRANCH 45 48 ATOM 48 O LIG 1 -0.815 -2.864 -2.913 0.00 0.00 -0.495 OA ATOM 49 C LIG 1 -1.177 -3.629 -4.056 0.00 0.00 +0.277 C ENDBRANCH 45 48 BRANCH 34 50 ATOM 50 C LIG 1 -1.176 2.537 1.599 0.00 0.00 +0.163 C BRANCH 50 51 ATOM 51 C LIG 1 -0.591 2.670 2.993 0.00 0.00 +0.309 C ATOM 52 O LIG 1 -1.043 2.174 4.014 0.00 0.00 -0.251 OA BRANCH 51 53 ATOM 53 O LIG 1 0.570 3.371 3.009 0.00 0.00 -0.480 OA ATOM 54 H LIG 1 0.885 3.647 2.122 0.00 0.00 +0.295 HD ENDBRANCH 51 53 ENDBRANCH 50 51 ENDBRANCH 34 50 ENDBRANCH 29 30 ENDBRANCH 4 29 TORSDOF 15