REMARK Name = BDB044437 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.365 0.703 0.850 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.238 0.401 1.809 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.570 0.449 0.224 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.876 0.947 -0.859 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.474 -0.557 0.962 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -3.835 -0.457 0.454 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.960 0.037 -0.429 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.909 -1.016 1.099 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -4.782 -1.663 2.141 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -6.281 -0.759 0.449 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -7.194 -1.757 0.997 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -6.924 -2.257 1.835 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -8.399 -2.043 0.447 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -8.845 -1.513 -0.558 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -9.010 -2.988 1.196 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -10.341 -3.456 0.856 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -10.674 -4.500 1.931 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -11.366 -2.321 0.940 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -10.355 -4.141 -0.515 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -6.774 0.667 0.759 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -6.094 1.738 -0.059 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -5.155 2.596 0.527 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -4.506 3.564 -0.241 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -4.795 3.687 -1.598 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.733 2.845 -2.188 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.382 1.873 -1.423 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -1.885 -1.980 0.900 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 -2.074 -2.690 -0.403 0.00 0.00 +0.038 A ATOM 29 N LIG 1 -2.553 -3.978 -0.477 0.00 0.00 -0.348 N ATOM 30 H LIG 1 -2.826 -4.566 0.300 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -2.594 -4.334 -1.793 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -2.184 -3.357 -2.566 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 -1.853 -2.332 -1.717 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 0.644 1.635 0.312 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 1.057 1.214 -1.134 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 0.454 2.020 -2.144 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 -0.516 1.933 -2.005 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 2.560 1.060 -1.382 0.00 0.00 +0.129 C BRANCH 38 41 ATOM 39 N LIG 1 4.807 2.083 -1.244 0.00 0.00 -0.304 N ATOM 40 H LIG 1 5.335 2.835 -0.822 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 3.471 2.193 -0.951 0.00 0.00 +0.216 C ATOM 42 O LIG 1 3.104 3.184 -0.328 0.00 0.00 -0.276 OA BRANCH 39 43 ATOM 43 C LIG 1 5.516 0.838 -1.543 0.00 0.00 +0.159 C BRANCH 43 46 ATOM 44 N LIG 1 6.693 0.861 0.635 0.00 0.00 -0.310 N ATOM 45 H LIG 1 7.239 1.617 0.250 0.00 0.00 +0.149 HD ATOM 46 C LIG 1 5.822 0.169 -0.182 0.00 0.00 +0.234 C ATOM 47 O LIG 1 5.269 -0.876 0.159 0.00 0.00 -0.274 OA BRANCH 44 48 ATOM 48 C LIG 1 7.090 0.347 1.926 0.00 0.00 +0.139 C BRANCH 48 52 ATOM 49 C LIG 1 10.700 -2.009 1.604 0.00 0.00 +0.120 A ATOM 50 C LIG 1 9.451 -2.605 1.435 0.00 0.00 +0.046 A ATOM 51 C LIG 1 8.286 -1.837 1.540 0.00 0.00 +0.009 A ATOM 52 C LIG 1 8.353 -0.466 1.821 0.00 0.00 -0.030 A ATOM 53 C LIG 1 9.610 0.132 1.968 0.00 0.00 +0.009 A ATOM 54 C LIG 1 10.772 -0.637 1.860 0.00 0.00 +0.046 A BRANCH 49 56 ATOM 55 C LIG 1 11.877 -4.064 1.430 0.00 0.00 +0.277 C ATOM 56 O LIG 1 11.909 -2.644 1.531 0.00 0.00 -0.495 OA ENDBRANCH 49 56 ENDBRANCH 48 52 ENDBRANCH 44 48 ENDBRANCH 43 46 BRANCH 43 57 ATOM 57 C LIG 1 6.801 1.080 -2.350 0.00 0.00 +0.034 C BRANCH 57 58 ATOM 58 C LIG 1 6.620 1.332 -3.862 0.00 0.00 -0.015 C ATOM 59 C LIG 1 6.036 0.123 -4.593 0.00 0.00 +0.007 C ATOM 60 C LIG 1 5.800 2.584 -4.170 0.00 0.00 +0.007 C ENDBRANCH 57 58 ENDBRANCH 43 57 ENDBRANCH 39 43 ENDBRANCH 38 41 ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 61 ATOM 61 C LIG 1 0.130 3.089 0.437 0.00 0.00 +0.028 C BRANCH 61 62 ATOM 62 C LIG 1 -0.004 3.587 1.894 0.00 0.00 -0.015 C ATOM 63 C LIG 1 -0.782 4.906 1.921 0.00 0.00 +0.007 C ATOM 64 C LIG 1 1.355 3.791 2.563 0.00 0.00 +0.007 C ENDBRANCH 61 62 ENDBRANCH 34 61 ENDBRANCH 1 34 TORSDOF 24