REMARK Name = BDB044865 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.042 1.041 1.033 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.362 1.023 0.470 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.231 0.348 0.865 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -0.330 -0.538 1.352 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -1.342 2.211 0.146 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.630 0.159 0.366 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N LIG 1 -3.779 1.060 0.352 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -3.674 1.933 -0.155 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -4.870 0.869 1.167 0.00 0.00 +0.217 C ATOM 10 O LIG 1 -4.938 -0.052 1.975 0.00 0.00 -0.275 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.982 1.900 0.963 0.00 0.00 +0.075 C ATOM 12 C LIG 1 -7.051 1.794 2.070 0.00 0.00 +0.014 C ATOM 13 C LIG 1 -8.409 2.295 1.590 0.00 0.00 +0.019 C ATOM 14 C LIG 1 -8.947 1.456 0.419 0.00 0.00 +0.051 C ATOM 15 C LIG 1 -7.823 0.889 -0.466 0.00 0.00 +0.019 C ATOM 16 C LIG 1 -6.587 1.787 -0.453 0.00 0.00 +0.014 C BRANCH 14 17 ATOM 17 N LIG 1 -9.776 0.345 0.893 0.00 0.00 -0.327 NA ATOM 18 H LIG 1 -10.512 0.701 1.500 0.00 0.00 +0.118 HD ATOM 19 H LIG 1 -9.211 -0.273 1.475 0.00 0.00 +0.118 HD ENDBRANCH 14 17 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 20 ATOM 20 C LIG 1 -2.535 -0.684 -0.922 0.00 0.00 +0.067 C BRANCH 20 24 ATOM 21 C LIG 1 -6.185 -2.712 -2.074 0.00 0.00 +0.120 A ATOM 22 C LIG 1 -5.653 -2.901 -0.800 0.00 0.00 +0.046 A ATOM 23 C LIG 1 -4.465 -2.260 -0.429 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -3.800 -1.411 -1.321 0.00 0.00 -0.045 A ATOM 25 C LIG 1 -4.327 -1.245 -2.607 0.00 0.00 +0.007 A ATOM 26 C LIG 1 -5.510 -1.890 -2.977 0.00 0.00 +0.046 A BRANCH 21 28 ATOM 27 C LIG 1 -8.107 -4.040 -1.642 0.00 0.00 +0.277 C ATOM 28 O LIG 1 -7.339 -3.265 -2.557 0.00 0.00 -0.495 OA ENDBRANCH 21 28 ENDBRANCH 20 24 ENDBRANCH 6 20 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 29 ATOM 29 C LIG 1 2.179 0.013 0.901 0.00 0.00 +0.234 C ATOM 30 N LIG 1 3.137 0.340 -0.036 0.00 0.00 -0.308 N ATOM 31 H LIG 1 3.142 1.278 -0.415 0.00 0.00 +0.149 HD ATOM 32 O LIG 1 2.204 -1.028 1.560 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 4.339 -0.477 -0.246 0.00 0.00 +0.104 C BRANCH 33 34 ATOM 34 C LIG 1 5.508 0.142 0.589 0.00 0.00 +0.163 C BRANCH 34 35 ATOM 35 O LIG 1 5.064 0.184 1.970 0.00 0.00 -0.387 OA ATOM 36 H LIG 1 4.915 -0.749 2.221 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 6.864 -0.605 0.591 0.00 0.00 +0.145 C BRANCH 37 38 ATOM 38 O LIG 1 6.613 -2.014 0.686 0.00 0.00 -0.389 OA ATOM 39 H LIG 1 7.471 -2.440 0.870 0.00 0.00 +0.210 HD ENDBRANCH 37 38 BRANCH 37 40 ATOM 40 C LIG 1 7.814 -0.349 -0.589 0.00 0.00 +0.040 C BRANCH 40 41 ATOM 41 C LIG 1 8.168 1.119 -0.850 0.00 0.00 +0.058 C BRANCH 41 42 ATOM 42 C LIG 1 8.831 1.817 0.312 0.00 0.00 +0.041 A ATOM 43 N LIG 1 9.688 1.091 1.070 0.00 0.00 -0.260 NA ATOM 44 C LIG 1 10.305 1.725 2.092 0.00 0.00 +0.111 A ATOM 45 C LIG 1 10.119 3.062 2.395 0.00 0.00 +0.020 A ATOM 46 C LIG 1 9.250 3.797 1.599 0.00 0.00 +0.003 A ATOM 47 C LIG 1 8.600 3.171 0.539 0.00 0.00 +0.023 A ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 34 37 ENDBRANCH 33 34 BRANCH 33 48 ATOM 48 C LIG 1 4.638 -0.604 -1.750 0.00 0.00 +0.028 C BRANCH 48 49 ATOM 49 C LIG 1 3.524 -1.154 -2.676 0.00 0.00 -0.009 C ATOM 50 C LIG 1 2.852 -2.426 -2.137 0.00 0.00 +0.003 C ATOM 51 C LIG 1 1.836 -2.988 -3.131 0.00 0.00 +0.000 C ATOM 52 C LIG 1 0.802 -1.940 -3.534 0.00 0.00 +0.000 C ATOM 53 C LIG 1 1.464 -0.674 -4.069 0.00 0.00 +0.000 C ATOM 54 C LIG 1 2.471 -0.104 -3.071 0.00 0.00 +0.003 C ENDBRANCH 48 49 ENDBRANCH 33 48 ENDBRANCH 30 33 ENDBRANCH 1 29 BRANCH 1 55 ATOM 55 C LIG 1 1.156 1.817 2.357 0.00 0.00 +0.086 C BRANCH 55 56 ATOM 56 C LIG 1 0.706 1.066 3.569 0.00 0.00 +0.038 A ATOM 57 N LIG 1 1.314 -0.077 4.030 0.00 0.00 -0.348 N ATOM 58 H LIG 1 2.077 -0.575 3.582 0.00 0.00 +0.166 HD ATOM 59 C LIG 1 0.638 -0.485 5.143 0.00 0.00 +0.196 A ATOM 60 N LIG 1 -0.352 0.327 5.430 0.00 0.00 -0.244 NA ATOM 61 C LIG 1 -0.322 1.293 4.460 0.00 0.00 +0.133 A ENDBRANCH 55 56 ENDBRANCH 1 55 TORSDOF 21