REMARK Name = BDB043854 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.143 0.791 2.677 0.00 0.00 +0.170 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.774 -0.256 1.842 0.00 0.00 -0.229 N ATOM 3 C LIG 1 -2.579 0.154 0.784 0.00 0.00 +0.243 C ATOM 4 O LIG 1 -3.451 1.009 0.953 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 -2.184 -0.395 -0.623 0.00 0.00 +0.164 C ATOM 6 N LIG 1 -1.326 -1.607 -0.658 0.00 0.00 -0.303 N ATOM 7 H LIG 1 -0.434 -1.390 -1.118 0.00 0.00 +0.149 HD ATOM 8 C LIG 1 -1.660 -2.872 -1.054 0.00 0.00 +0.221 C ATOM 9 O LIG 1 -1.028 -3.353 -2.004 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -2.737 -3.702 -0.347 0.00 0.00 +0.105 C ATOM 11 C LIG 1 -2.547 -3.757 1.183 0.00 0.00 +0.026 C ATOM 12 C LIG 1 -2.807 -2.471 1.950 0.00 0.00 +0.097 C ATOM 13 C LIG 1 -1.573 -1.595 2.118 0.00 0.00 +0.223 C ATOM 14 O LIG 1 -0.501 -2.037 2.524 0.00 0.00 -0.275 OA BRANCH 10 15 ATOM 15 C LIG 1 -4.138 -3.562 -0.930 0.00 0.00 -0.036 A ATOM 16 C LIG 1 -5.293 -3.388 -0.160 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -6.552 -3.284 -0.763 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -6.678 -3.371 -2.144 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -5.550 -3.575 -2.930 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -4.299 -3.686 -2.325 0.00 0.00 +0.004 A ENDBRANCH 10 15 BRANCH 5 21 ATOM 21 C LIG 1 -3.353 -0.407 -1.623 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -3.605 0.913 -2.318 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -4.588 1.794 -1.847 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -4.835 3.003 -2.498 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.101 3.344 -3.632 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -3.118 2.477 -4.112 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -2.868 1.270 -3.457 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 5 21 ENDBRANCH 1 2 BRANCH 1 30 ATOM 28 N LIG 1 0.830 0.381 1.224 0.00 0.00 -0.302 N ATOM 29 H LIG 1 0.458 -0.556 1.093 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 0.236 1.225 2.123 0.00 0.00 +0.235 C ATOM 31 O LIG 1 0.797 2.251 2.503 0.00 0.00 -0.274 OA BRANCH 28 32 ATOM 32 C LIG 1 2.144 0.646 0.632 0.00 0.00 +0.163 C BRANCH 32 35 ATOM 33 N LIG 1 3.128 0.352 -1.623 0.00 0.00 -0.314 N ATOM 34 H LIG 1 3.889 0.923 -1.272 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 2.114 -0.008 -0.764 0.00 0.00 +0.234 C ATOM 36 O LIG 1 1.219 -0.793 -1.091 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 3.285 -0.274 -2.921 0.00 0.00 +0.104 C BRANCH 37 38 ATOM 38 C LIG 1 3.459 0.768 -4.024 0.00 0.00 +0.022 C BRANCH 38 40 ATOM 39 C LIG 1 3.577 1.259 -6.490 0.00 0.00 +0.007 C ATOM 40 C LIG 1 3.412 0.158 -5.439 0.00 0.00 -0.016 C ATOM 41 C LIG 1 4.471 -0.927 -5.653 0.00 0.00 +0.007 C ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 33 37 ENDBRANCH 32 35 BRANCH 32 42 ATOM 42 C LIG 1 3.252 0.068 1.520 0.00 0.00 +0.069 C BRANCH 42 43 ATOM 43 C LIG 1 4.636 0.528 1.177 0.00 0.00 -0.020 A ATOM 44 C LIG 1 5.169 1.849 1.332 0.00 0.00 +0.003 A ATOM 45 C LIG 1 6.495 1.818 0.895 0.00 0.00 +0.047 A ATOM 46 C LIG 1 7.324 2.947 0.899 0.00 0.00 +0.026 A ATOM 47 C LIG 1 6.779 4.150 1.359 0.00 0.00 +0.002 A ATOM 48 C LIG 1 5.463 4.213 1.811 0.00 0.00 +0.001 A ATOM 49 N LIG 1 6.768 0.526 0.511 0.00 0.00 -0.360 N ATOM 50 H LIG 1 7.662 0.206 0.165 0.00 0.00 +0.165 HD ATOM 51 C LIG 1 4.650 3.072 1.807 0.00 0.00 +0.010 A ATOM 52 C LIG 1 5.656 -0.258 0.667 0.00 0.00 +0.087 A ENDBRANCH 42 43 ENDBRANCH 32 42 ENDBRANCH 28 32 ENDBRANCH 1 30 BRANCH 1 53 ATOM 53 C LIG 1 -1.038 0.395 4.166 0.00 0.00 +0.032 C BRANCH 53 54 ATOM 54 C LIG 1 -0.965 1.601 5.111 0.00 0.00 +0.004 C BRANCH 54 55 ATOM 55 C LIG 1 -0.699 1.213 6.573 0.00 0.00 +0.015 C BRANCH 55 56 ATOM 56 C LIG 1 -1.827 0.397 7.204 0.00 0.00 +0.077 C BRANCH 56 57 ATOM 57 N LIG 1 -1.531 0.144 8.610 0.00 0.00 -0.330 NA ATOM 58 H LIG 1 -0.668 -0.396 8.687 0.00 0.00 +0.118 HD ATOM 59 H LIG 1 -2.265 -0.435 9.010 0.00 0.00 +0.118 HD ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 1 53 TORSDOF 17