REMARK Name = BDB044179 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.157 -0.058 0.530 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.235 -0.098 0.998 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.417 -0.419 1.941 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.295 -0.052 0.117 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.134 0.077 -1.100 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.690 -0.197 0.748 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 -4.657 0.307 -0.226 0.00 0.00 -0.300 N ATOM 8 H LIG 1 -4.482 0.075 -1.201 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -5.587 1.278 0.089 0.00 0.00 +0.262 C ATOM 10 O LIG 1 -5.679 1.724 1.234 0.00 0.00 -0.271 OA BRANCH 9 11 ATOM 11 C LIG 1 -6.425 1.831 -1.117 0.00 0.00 +0.210 C ATOM 12 C LIG 1 -5.403 2.696 -1.897 0.00 0.00 +0.071 C BRANCH 11 13 ATOM 13 C LIG 1 -7.048 0.750 -2.023 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -7.301 0.986 -3.388 0.00 0.00 +0.008 A ATOM 15 C LIG 1 -7.871 0.003 -4.203 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -8.219 -1.232 -3.668 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -8.009 -1.482 -2.317 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -7.438 -0.500 -1.503 0.00 0.00 +0.008 A ENDBRANCH 11 13 BRANCH 11 19 ATOM 19 O LIG 1 -7.445 2.776 -0.730 0.00 0.00 -0.444 OA BRANCH 19 20 ATOM 20 C LIG 1 -8.374 2.409 0.195 0.00 0.00 +0.314 C ATOM 21 O LIG 1 -8.478 1.298 0.699 0.00 0.00 -0.250 OA BRANCH 20 22 ATOM 22 C LIG 1 -9.290 3.592 0.520 0.00 0.00 +0.059 C ATOM 23 C LIG 1 -10.060 4.000 -0.742 0.00 0.00 +0.022 C ATOM 24 C LIG 1 -10.293 3.184 1.611 0.00 0.00 +0.022 C ATOM 25 C LIG 1 -8.443 4.766 1.036 0.00 0.00 +0.022 C ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 11 19 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 26 ATOM 26 C LIG 1 -3.997 -1.661 1.092 0.00 0.00 +0.086 C BRANCH 26 27 ATOM 27 C LIG 1 -3.689 -1.982 2.514 0.00 0.00 +0.038 A ATOM 28 N LIG 1 -4.501 -1.603 3.557 0.00 0.00 -0.348 N ATOM 29 H LIG 1 -5.365 -1.080 3.491 0.00 0.00 +0.166 HD ATOM 30 C LIG 1 -3.913 -2.040 4.710 0.00 0.00 +0.196 A ATOM 31 N LIG 1 -2.786 -2.667 4.468 0.00 0.00 -0.244 NA ATOM 32 C LIG 1 -2.654 -2.670 3.106 0.00 0.00 +0.133 A ENDBRANCH 26 27 ENDBRANCH 6 26 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 33 ATOM 33 C LIG 1 0.643 -1.457 0.042 0.00 0.00 +0.135 C BRANCH 33 34 ATOM 34 O LIG 1 -0.344 -2.061 -0.801 0.00 0.00 -0.390 OA ATOM 35 H LIG 1 -0.762 -1.349 -1.328 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 1.950 -1.356 -0.758 0.00 0.00 +0.046 C BRANCH 36 37 ATOM 37 C LIG 1 2.661 -2.709 -1.008 0.00 0.00 +0.080 C BRANCH 37 40 ATOM 38 N LIG 1 4.615 -1.598 -2.014 0.00 0.00 -0.304 N ATOM 39 H LIG 1 3.920 -0.954 -2.368 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 4.175 -2.468 -1.038 0.00 0.00 +0.217 C ATOM 41 O LIG 1 4.934 -3.014 -0.242 0.00 0.00 -0.275 OA BRANCH 38 42 ATOM 42 C LIG 1 5.973 -1.051 -1.934 0.00 0.00 +0.162 C BRANCH 42 43 ATOM 43 C LIG 1 5.902 0.144 -0.952 0.00 0.00 +0.234 C ATOM 44 N LIG 1 7.056 0.400 -0.245 0.00 0.00 -0.302 N ATOM 45 H LIG 1 7.923 -0.004 -0.576 0.00 0.00 +0.150 HD ATOM 46 O LIG 1 4.887 0.831 -0.820 0.00 0.00 -0.274 OA BRANCH 44 47 ATOM 47 C LIG 1 7.150 1.587 0.602 0.00 0.00 +0.164 C BRANCH 47 48 ATOM 48 C LIG 1 7.541 2.769 -0.298 0.00 0.00 +0.231 C ATOM 49 O LIG 1 8.360 2.687 -1.210 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 6.965 3.969 0.009 0.00 0.00 -0.328 N ATOM 51 H LIG 1 6.042 3.975 0.426 0.00 0.00 +0.145 HD ATOM 52 H LIG 1 7.143 4.705 -0.663 0.00 0.00 +0.145 HD ENDBRANCH 47 48 BRANCH 47 53 ATOM 53 C LIG 1 8.219 1.452 1.695 0.00 0.00 +0.086 C BRANCH 53 54 ATOM 54 C LIG 1 7.896 0.468 2.772 0.00 0.00 +0.038 A ATOM 55 N LIG 1 8.657 0.361 3.913 0.00 0.00 -0.348 N ATOM 56 H LIG 1 9.480 0.901 4.142 0.00 0.00 +0.166 HD ATOM 57 C LIG 1 8.114 -0.622 4.688 0.00 0.00 +0.196 A ATOM 58 N LIG 1 7.054 -1.146 4.122 0.00 0.00 -0.244 NA ATOM 59 C LIG 1 6.912 -0.486 2.928 0.00 0.00 +0.133 A ENDBRANCH 53 54 ENDBRANCH 47 53 ENDBRANCH 44 47 ENDBRANCH 42 43 BRANCH 42 60 ATOM 60 C LIG 1 6.488 -0.663 -3.342 0.00 0.00 +0.015 C ATOM 61 C LIG 1 5.732 0.531 -3.946 0.00 0.00 +0.010 C BRANCH 60 63 ATOM 62 C LIG 1 8.878 -1.561 -3.022 0.00 0.00 +0.004 C ATOM 63 C LIG 1 8.003 -0.377 -3.405 0.00 0.00 +0.002 C ENDBRANCH 60 63 ENDBRANCH 42 60 ENDBRANCH 38 42 ENDBRANCH 37 40 BRANCH 37 64 ATOM 64 C LIG 1 2.253 -3.556 -2.247 0.00 0.00 -0.005 C ATOM 65 C LIG 1 1.685 -2.769 -3.430 0.00 0.00 +0.008 C ATOM 66 C LIG 1 1.296 -4.690 -1.861 0.00 0.00 +0.008 C ENDBRANCH 37 64 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 1 33 BRANCH 1 67 ATOM 67 C LIG 1 1.062 0.698 1.532 0.00 0.00 +0.028 C BRANCH 67 68 ATOM 68 C LIG 1 1.583 0.032 2.825 0.00 0.00 -0.015 C ATOM 69 C LIG 1 0.517 -0.685 3.644 0.00 0.00 +0.007 C ATOM 70 C LIG 1 2.799 -0.871 2.610 0.00 0.00 +0.007 C ENDBRANCH 67 68 ENDBRANCH 1 67 TORSDOF 26