REMARK Name = BDB044688 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.413 -1.016 -0.638 0.00 0.00 +0.230 C ATOM 2 N LIG 1 -1.245 -1.909 0.010 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -1.345 -1.814 1.014 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.439 -0.848 -1.855 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.530 -0.228 0.314 0.00 0.00 +0.141 C BRANCH 5 6 ATOM 6 N LIG 1 1.607 0.396 -0.468 0.00 0.00 -0.295 NA ATOM 7 H LIG 1 1.592 0.037 -1.433 0.00 0.00 +0.123 HD BRANCH 6 8 ATOM 8 C LIG 1 2.971 0.227 0.077 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 C LIG 1 3.948 1.124 -0.741 0.00 0.00 +0.233 C ATOM 10 N LIG 1 5.102 1.603 -0.113 0.00 0.00 -0.300 N ATOM 11 C LIG 1 6.059 2.352 -0.929 0.00 0.00 +0.110 C ATOM 12 C LIG 1 7.487 2.182 -0.422 0.00 0.00 +0.050 C ATOM 13 C LIG 1 7.638 2.628 1.037 0.00 0.00 +0.124 C ATOM 14 C LIG 1 6.300 2.660 1.780 0.00 0.00 +0.050 C ATOM 15 C LIG 1 5.364 1.549 1.326 0.00 0.00 +0.110 C ATOM 16 O LIG 1 3.740 1.363 -1.936 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 O LIG 1 8.173 3.956 1.105 0.00 0.00 -0.351 OA BRANCH 17 18 ATOM 18 C LIG 1 9.595 4.002 1.025 0.00 0.00 +0.322 C BRANCH 18 19 ATOM 19 O LIG 1 10.220 3.526 2.211 0.00 0.00 -0.357 OA ATOM 20 C LIG 1 9.974 4.386 3.314 0.00 0.00 +0.196 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 8 9 BRANCH 8 21 ATOM 21 C LIG 1 3.528 -1.215 0.161 0.00 0.00 +0.063 C BRANCH 21 22 ATOM 22 C LIG 1 3.344 -2.099 -1.051 0.00 0.00 -0.045 A ATOM 23 C LIG 1 4.089 -1.889 -2.219 0.00 0.00 +0.004 A ATOM 24 C LIG 1 3.922 -2.720 -3.329 0.00 0.00 +0.000 A ATOM 25 C LIG 1 3.017 -3.776 -3.282 0.00 0.00 +0.000 A ATOM 26 C LIG 1 2.276 -4.000 -2.124 0.00 0.00 +0.000 A ATOM 27 C LIG 1 2.438 -3.168 -1.015 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 8 21 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 5 28 ATOM 28 C LIG 1 -0.314 0.851 1.025 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 0.441 1.652 2.089 0.00 0.00 +0.002 C BRANCH 29 31 ATOM 30 C LIG 1 -1.576 2.152 3.579 0.00 0.00 +0.004 C ATOM 31 C LIG 1 -0.429 2.721 2.759 0.00 0.00 -0.003 C ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 5 28 ENDBRANCH 1 5 BRANCH 2 32 ATOM 32 C LIG 1 -2.442 -2.451 -0.640 0.00 0.00 +0.102 C BRANCH 32 33 ATOM 33 C LIG 1 -2.658 -3.911 -0.184 0.00 0.00 +0.028 C BRANCH 33 34 ATOM 34 C LIG 1 -1.610 -4.906 -0.739 0.00 0.00 -0.009 C ATOM 35 C LIG 1 -1.638 -4.948 -2.281 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -1.198 -6.298 -2.833 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -2.122 -7.423 -2.368 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -2.709 -7.191 -0.975 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -1.808 -6.307 -0.121 0.00 0.00 +0.003 C ENDBRANCH 33 34 ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 C LIG 1 -3.681 -1.574 -0.262 0.00 0.00 +0.135 C BRANCH 40 41 ATOM 41 O LIG 1 -3.714 -1.489 1.167 0.00 0.00 -0.390 OA ATOM 42 H LIG 1 -4.322 -0.763 1.423 0.00 0.00 +0.210 HD ENDBRANCH 40 41 BRANCH 40 43 ATOM 43 C LIG 1 -3.620 -0.183 -0.918 0.00 0.00 +0.046 C BRANCH 43 44 ATOM 44 C LIG 1 -4.877 0.723 -0.930 0.00 0.00 +0.080 C BRANCH 44 45 ATOM 45 C LIG 1 -5.151 1.361 0.430 0.00 0.00 +0.217 C ATOM 46 N LIG 1 -5.754 2.592 0.361 0.00 0.00 -0.311 N ATOM 47 H LIG 1 -5.963 2.999 -0.542 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 -4.905 0.789 1.487 0.00 0.00 -0.275 OA BRANCH 46 49 ATOM 49 C LIG 1 -6.131 3.339 1.538 0.00 0.00 +0.139 C BRANCH 49 50 ATOM 50 C LIG 1 -5.583 4.737 1.472 0.00 0.00 -0.027 A ATOM 51 C LIG 1 -4.259 4.994 1.846 0.00 0.00 +0.025 A ATOM 52 C LIG 1 -3.787 6.294 1.766 0.00 0.00 +0.111 A ATOM 53 N LIG 1 -4.533 7.337 1.344 0.00 0.00 -0.263 NA ATOM 54 C LIG 1 -5.804 7.068 0.980 0.00 0.00 +0.111 A ATOM 55 C LIG 1 -6.368 5.802 1.026 0.00 0.00 +0.025 A ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 44 45 BRANCH 44 56 ATOM 56 C LIG 1 -6.183 0.176 -1.568 0.00 0.00 -0.005 C ATOM 57 C LIG 1 -5.931 -0.531 -2.902 0.00 0.00 +0.008 C ATOM 58 C LIG 1 -7.045 -0.699 -0.653 0.00 0.00 +0.008 C ENDBRANCH 44 56 ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 32 40 ENDBRANCH 2 32 TORSDOF 23