REMARK Name = BDB044545 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.251 -0.634 -0.831 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.655 -1.083 -0.772 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.813 -2.083 -0.855 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.747 -0.240 -0.799 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.657 0.988 -0.820 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -4.105 -0.959 -0.843 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 -5.118 -0.009 -0.380 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -5.070 0.927 -0.774 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -5.929 -0.251 0.701 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -5.872 -1.279 1.374 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -6.900 0.897 1.034 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -8.101 0.298 1.602 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -7.995 -0.254 2.444 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -9.097 -0.156 0.792 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -9.193 0.079 -0.401 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -9.932 -0.926 1.523 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -11.096 -1.544 0.917 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -12.069 -0.489 0.379 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -11.780 -2.304 2.063 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -10.687 -2.552 -0.163 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -6.205 1.857 2.010 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -6.891 3.201 2.084 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -6.440 4.271 1.298 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -7.085 5.507 1.347 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -8.187 5.685 2.182 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -8.647 4.628 2.965 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -8.002 3.391 2.917 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 -4.381 -1.420 -2.278 0.00 0.00 +0.088 C BRANCH 28 29 ATOM 29 C LIG 1 -5.470 -2.430 -2.343 0.00 0.00 +0.061 A ATOM 30 N LIG 1 -5.169 -3.770 -2.398 0.00 0.00 -0.241 NA ATOM 31 C LIG 1 -6.328 -4.388 -2.421 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -7.368 -3.503 -2.384 0.00 0.00 -0.351 N ATOM 33 H LIG 1 -8.351 -3.740 -2.376 0.00 0.00 +0.166 HD ATOM 34 C LIG 1 -6.835 -2.245 -2.343 0.00 0.00 +0.107 A ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 35 ATOM 35 C LIG 1 0.117 0.220 0.419 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 -0.105 -0.544 1.614 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 -0.982 -0.954 1.514 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 1.530 0.808 0.472 0.00 0.00 +0.129 C BRANCH 38 41 ATOM 39 N LIG 1 3.906 0.423 0.339 0.00 0.00 -0.304 N ATOM 40 H LIG 1 3.987 1.305 0.838 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 2.665 -0.163 0.209 0.00 0.00 +0.216 C ATOM 42 O LIG 1 2.522 -1.326 -0.151 0.00 0.00 -0.276 OA BRANCH 39 43 ATOM 43 C LIG 1 5.144 -0.334 0.182 0.00 0.00 +0.159 C BRANCH 43 44 ATOM 44 C LIG 1 6.078 0.062 1.344 0.00 0.00 +0.234 C ATOM 45 N LIG 1 7.109 -0.823 1.565 0.00 0.00 -0.310 N ATOM 46 H LIG 1 7.116 -1.709 1.080 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 5.925 1.105 1.979 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 8.130 -0.600 2.567 0.00 0.00 +0.139 C BRANCH 48 49 ATOM 49 C LIG 1 9.508 -0.360 1.983 0.00 0.00 -0.030 A ATOM 50 C LIG 1 10.480 0.265 2.785 0.00 0.00 +0.010 A ATOM 51 C LIG 1 11.801 0.448 2.340 0.00 0.00 -0.026 A ATOM 52 C LIG 1 12.141 -0.005 1.060 0.00 0.00 +0.005 A ATOM 53 C LIG 1 11.190 -0.623 0.249 0.00 0.00 +0.001 A ATOM 54 C LIG 1 9.884 -0.805 0.708 0.00 0.00 +0.005 A BRANCH 51 55 ATOM 55 C LIG 1 12.797 1.115 3.266 0.00 0.00 +0.180 C BRANCH 55 56 ATOM 56 N LIG 1 14.168 1.204 2.759 0.00 0.00 -0.248 NA ATOM 57 C LIG 1 14.522 2.231 2.083 0.00 0.00 +0.188 C BRANCH 57 58 ATOM 58 N LIG 1 13.801 3.299 1.672 0.00 0.00 -0.370 N ATOM 59 H LIG 1 14.107 3.632 0.764 0.00 0.00 +0.159 HD ATOM 60 H LIG 1 12.802 3.130 1.659 0.00 0.00 +0.159 HD ENDBRANCH 57 58 BRANCH 57 61 ATOM 61 N LIG 1 15.797 2.338 1.649 0.00 0.00 -0.370 N ATOM 62 H LIG 1 16.196 3.248 1.849 0.00 0.00 +0.159 HD ATOM 63 H LIG 1 16.363 1.609 2.075 0.00 0.00 +0.159 HD ENDBRANCH 57 61 ENDBRANCH 55 56 ENDBRANCH 51 55 ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 64 ATOM 64 C LIG 1 5.833 -0.007 -1.153 0.00 0.00 +0.034 C BRANCH 64 66 ATOM 65 C LIG 1 4.981 -1.957 -2.555 0.00 0.00 +0.007 C ATOM 66 C LIG 1 5.051 -0.436 -2.412 0.00 0.00 -0.015 C ATOM 67 C LIG 1 5.707 0.163 -3.661 0.00 0.00 +0.007 C ENDBRANCH 64 66 ENDBRANCH 43 64 ENDBRANCH 39 43 ENDBRANCH 38 41 ENDBRANCH 35 38 ENDBRANCH 1 35 BRANCH 1 68 ATOM 68 C LIG 1 0.077 0.075 -2.162 0.00 0.00 +0.028 C BRANCH 68 69 ATOM 69 C LIG 1 -0.232 -0.742 -3.435 0.00 0.00 -0.015 C ATOM 70 C LIG 1 0.044 0.113 -4.677 0.00 0.00 +0.007 C ATOM 71 C LIG 1 0.583 -2.034 -3.510 0.00 0.00 +0.007 C ENDBRANCH 68 69 ENDBRANCH 1 68 TORSDOF 27