REMARK Name = BDB060885 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.820 -1.223 -2.017 0.00 0.00 +0.187 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.405 -2.573 -1.396 0.00 0.00 +0.239 C ATOM 3 N LIG 1 -0.931 -2.873 -1.268 0.00 0.00 -0.288 N ATOM 4 C LIG 1 -2.075 -2.012 -1.576 0.00 0.00 +0.162 C ATOM 5 C LIG 1 -3.262 -2.981 -1.584 0.00 0.00 +0.033 C ATOM 6 C LIG 1 -2.863 -4.017 -0.538 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -1.363 -4.157 -0.742 0.00 0.00 +0.109 C ATOM 8 O LIG 1 1.282 -3.368 -1.031 0.00 0.00 -0.273 OA BRANCH 4 9 ATOM 9 C LIG 1 -2.282 -0.915 -0.508 0.00 0.00 +0.234 C ATOM 10 N LIG 1 -3.248 0.016 -0.840 0.00 0.00 -0.302 N ATOM 11 H LIG 1 -3.875 -0.212 -1.606 0.00 0.00 +0.150 HD ATOM 12 O LIG 1 -1.634 -0.851 0.533 0.00 0.00 -0.274 OA BRANCH 10 13 ATOM 13 C LIG 1 -3.817 0.905 0.182 0.00 0.00 +0.170 C BRANCH 13 14 ATOM 14 C LIG 1 -5.170 0.249 0.551 0.00 0.00 +0.237 C ATOM 15 N LIG 1 -5.465 0.142 1.911 0.00 0.00 -0.288 N ATOM 16 C LIG 1 -6.677 -0.583 2.293 0.00 0.00 +0.162 C ATOM 17 C LIG 1 -7.720 0.524 2.345 0.00 0.00 +0.033 C ATOM 18 C LIG 1 -6.929 1.698 2.943 0.00 0.00 +0.021 C ATOM 19 C LIG 1 -5.447 1.354 2.719 0.00 0.00 +0.109 C ATOM 20 O LIG 1 -5.908 -0.202 -0.332 0.00 0.00 -0.274 OA BRANCH 16 21 ATOM 21 C LIG 1 -6.977 -1.902 1.553 0.00 0.00 +0.231 C ATOM 22 O LIG 1 -6.194 -2.851 1.528 0.00 0.00 -0.274 OA ATOM 23 N LIG 1 -8.179 -2.001 0.911 0.00 0.00 -0.328 N ATOM 24 H LIG 1 -8.254 -2.835 0.339 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 -8.552 -1.166 0.478 0.00 0.00 +0.145 HD ENDBRANCH 16 21 ENDBRANCH 13 14 BRANCH 13 26 ATOM 26 C LIG 1 -3.942 2.326 -0.356 0.00 0.00 +0.152 C BRANCH 26 27 ATOM 27 C LIG 1 -5.252 2.582 -1.031 0.00 0.00 +0.307 C ATOM 28 O LIG 1 -6.232 3.085 -0.508 0.00 0.00 -0.251 OA BRANCH 27 29 ATOM 29 O LIG 1 -5.275 2.167 -2.310 0.00 0.00 -0.481 OA ATOM 30 H LIG 1 -6.196 2.335 -2.600 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 13 26 ENDBRANCH 10 13 ENDBRANCH 4 9 ENDBRANCH 1 2 BRANCH 1 32 ATOM 31 C LIG 1 2.486 0.475 -1.285 0.00 0.00 +0.234 C ATOM 32 N LIG 1 2.057 -0.825 -1.335 0.00 0.00 -0.300 N ATOM 33 H LIG 1 2.567 -1.573 -0.870 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 1.893 1.393 -1.854 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 3.760 0.716 -0.456 0.00 0.00 +0.163 C BRANCH 35 38 ATOM 36 C LIG 1 5.755 3.836 -1.360 0.00 0.00 +0.109 C ATOM 37 C LIG 1 5.553 2.424 -0.883 0.00 0.00 +0.211 C ATOM 38 N LIG 1 4.229 2.065 -0.795 0.00 0.00 -0.304 N ATOM 39 H LIG 1 3.525 2.683 -1.184 0.00 0.00 +0.149 HD ATOM 40 O LIG 1 6.505 1.691 -0.625 0.00 0.00 -0.276 OA ENDBRANCH 35 38 BRANCH 35 41 ATOM 41 C LIG 1 3.434 0.551 1.047 0.00 0.00 +0.067 C BRANCH 41 42 ATOM 42 C LIG 1 4.688 0.642 1.882 0.00 0.00 -0.045 A ATOM 43 C LIG 1 5.033 1.854 2.498 0.00 0.00 +0.007 A ATOM 44 C LIG 1 6.321 2.040 2.988 0.00 0.00 +0.046 A ATOM 45 C LIG 1 7.250 1.016 2.853 0.00 0.00 +0.132 A ATOM 46 C LIG 1 6.882 -0.240 2.380 0.00 0.00 +0.046 A ATOM 47 C LIG 1 5.594 -0.427 1.893 0.00 0.00 +0.007 A BRANCH 45 48 ATOM 48 O LIG 1 8.567 1.324 3.043 0.00 0.00 -0.404 OA BRANCH 48 49 ATOM 49 P LIG 1 9.517 1.307 1.739 0.00 0.00 +0.528 P ATOM 50 O LIG 1 9.907 -0.021 1.179 0.00 0.00 -0.216 OA BRANCH 49 51 ATOM 51 O LIG 1 10.790 2.176 2.176 0.00 0.00 -0.293 OA ATOM 52 H LIG 1 11.491 2.087 1.508 0.00 0.00 +0.223 HD ENDBRANCH 49 51 BRANCH 49 53 ATOM 53 O LIG 1 8.828 2.290 0.678 0.00 0.00 -0.293 OA ATOM 54 H LIG 1 8.038 1.878 0.249 0.00 0.00 +0.223 HD ENDBRANCH 49 53 ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 41 42 ENDBRANCH 35 41 ENDBRANCH 31 35 ENDBRANCH 1 32 BRANCH 1 55 ATOM 55 C LIG 1 1.016 -1.312 -3.550 0.00 0.00 +0.141 C ATOM 56 C LIG 1 1.887 -2.478 -4.008 0.00 0.00 +0.040 C BRANCH 55 57 ATOM 57 O LIG 1 -0.243 -1.379 -4.229 0.00 0.00 -0.390 OA ATOM 58 H LIG 1 -0.053 -1.382 -5.184 0.00 0.00 +0.210 HD ENDBRANCH 55 57 ENDBRANCH 1 55 TORSDOF 19