REMARK Name = BDB044693 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.505 0.148 -0.289 0.00 0.00 +0.230 C ATOM 2 N LIG 1 -0.721 -0.995 0.454 0.00 0.00 -0.309 N ATOM 3 H LIG 1 0.091 -1.438 0.868 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.387 0.662 -0.974 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.027 -1.660 0.528 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -1.861 -3.103 1.056 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -0.905 -4.014 0.246 0.00 0.00 -0.009 C ATOM 8 C LIG 1 -0.781 -5.398 0.915 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -2.021 -6.272 0.726 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -2.398 -6.404 -0.746 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.546 -5.043 -1.419 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -1.299 -4.183 -1.230 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -3.004 -0.843 1.440 0.00 0.00 +0.135 C BRANCH 13 14 ATOM 14 O LIG 1 -3.168 0.511 1.011 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -2.815 0.594 0.098 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -4.420 -1.424 1.633 0.00 0.00 +0.046 C BRANCH 16 17 ATOM 17 C LIG 1 -5.163 -1.875 0.355 0.00 0.00 +0.080 C BRANCH 17 18 ATOM 18 C LIG 1 -5.215 -0.829 -0.759 0.00 0.00 +0.216 C ATOM 19 N LIG 1 -5.720 0.396 -0.419 0.00 0.00 -0.315 N ATOM 20 H LIG 1 -5.647 0.667 0.561 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -4.854 -1.115 -1.901 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 -5.666 1.509 -1.349 0.00 0.00 +0.110 C BRANCH 22 23 ATOM 23 C LIG 1 -6.494 2.701 -0.869 0.00 0.00 +0.074 C BRANCH 23 24 ATOM 24 C LIG 1 -5.938 3.288 0.406 0.00 0.00 +0.043 A ATOM 25 N LIG 1 -6.166 2.589 1.549 0.00 0.00 -0.260 NA ATOM 26 C LIG 1 -5.636 3.080 2.690 0.00 0.00 +0.111 A ATOM 27 C LIG 1 -4.897 4.249 2.757 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -4.679 4.955 1.579 0.00 0.00 +0.003 A ATOM 29 C LIG 1 -5.207 4.474 0.385 0.00 0.00 +0.023 A ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 30 ATOM 30 C LIG 1 -6.557 -2.486 0.677 0.00 0.00 -0.005 C ATOM 31 C LIG 1 -7.589 -1.500 1.233 0.00 0.00 +0.008 C ATOM 32 C LIG 1 -7.143 -3.210 -0.541 0.00 0.00 +0.008 C ENDBRANCH 17 30 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 33 ATOM 33 C LIG 1 0.935 0.705 -0.182 0.00 0.00 +0.141 C BRANCH 33 34 ATOM 34 N LIG 1 1.737 -0.021 -1.193 0.00 0.00 -0.295 NA ATOM 35 H LIG 1 1.446 0.296 -2.126 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 3.204 0.180 -1.084 0.00 0.00 +0.145 C BRANCH 36 37 ATOM 37 C LIG 1 3.620 1.468 -1.840 0.00 0.00 +0.233 C ATOM 38 N LIG 1 4.707 2.193 -1.366 0.00 0.00 -0.300 N ATOM 39 C LIG 1 5.145 3.371 -2.110 0.00 0.00 +0.110 C ATOM 40 C LIG 1 6.666 3.453 -2.176 0.00 0.00 +0.050 C ATOM 41 C LIG 1 7.326 3.372 -0.791 0.00 0.00 +0.124 C ATOM 42 C LIG 1 6.326 3.044 0.317 0.00 0.00 +0.050 C ATOM 43 C LIG 1 5.380 1.928 -0.095 0.00 0.00 +0.110 C ATOM 44 O LIG 1 3.007 1.802 -2.859 0.00 0.00 -0.274 OA BRANCH 41 45 ATOM 45 O LIG 1 7.931 4.621 -0.445 0.00 0.00 -0.351 OA BRANCH 45 46 ATOM 46 C LIG 1 9.212 4.819 -1.034 0.00 0.00 +0.322 C BRANCH 46 47 ATOM 47 O LIG 1 10.184 3.975 -0.428 0.00 0.00 -0.357 OA ATOM 48 C LIG 1 11.487 4.249 -0.922 0.00 0.00 +0.196 C ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 41 45 ENDBRANCH 36 37 BRANCH 36 49 ATOM 49 C LIG 1 3.963 -0.977 -1.767 0.00 0.00 +0.063 C BRANCH 49 50 ATOM 50 C LIG 1 3.951 -2.268 -0.983 0.00 0.00 -0.045 A ATOM 51 C LIG 1 4.958 -2.547 -0.050 0.00 0.00 +0.004 A ATOM 52 C LIG 1 4.958 -3.753 0.651 0.00 0.00 +0.000 A ATOM 53 C LIG 1 3.953 -4.692 0.424 0.00 0.00 +0.000 A ATOM 54 C LIG 1 2.944 -4.421 -0.496 0.00 0.00 +0.000 A ATOM 55 C LIG 1 2.937 -3.212 -1.191 0.00 0.00 +0.004 A ENDBRANCH 49 50 ENDBRANCH 36 49 ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 56 ATOM 56 C LIG 1 0.941 2.237 -0.343 0.00 0.00 +0.028 C BRANCH 56 57 ATOM 57 C LIG 1 0.035 3.009 0.631 0.00 0.00 +0.002 C BRANCH 57 59 ATOM 58 C LIG 1 -0.540 3.598 3.010 0.00 0.00 +0.004 C ATOM 59 C LIG 1 0.337 2.744 2.105 0.00 0.00 -0.003 C ENDBRANCH 57 59 ENDBRANCH 56 57 ENDBRANCH 33 56 ENDBRANCH 1 33 TORSDOF 24