REMARK Name = BDB045443 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.630 -0.652 1.266 0.00 0.00 +0.159 C ATOM 2 C LIG 1 4.169 -2.018 0.768 0.00 0.00 +0.237 C ATOM 3 O LIG 1 5.343 -2.326 1.000 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 3.366 -2.848 0.004 0.00 0.00 -0.288 N ATOM 5 C LIG 1 1.909 -2.860 -0.204 0.00 0.00 +0.162 C ATOM 6 C LIG 1 1.788 -3.534 -1.572 0.00 0.00 +0.033 C ATOM 7 C LIG 1 2.882 -4.598 -1.532 0.00 0.00 +0.021 C ATOM 8 C LIG 1 1.164 -3.718 0.853 0.00 0.00 +0.234 C ATOM 9 O LIG 1 1.728 -4.609 1.488 0.00 0.00 -0.274 OA ATOM 10 N LIG 1 -0.176 -3.544 1.046 0.00 0.00 -0.302 N ATOM 11 H LIG 1 -0.567 -4.179 1.742 0.00 0.00 +0.150 HD ATOM 12 C LIG 1 -1.067 -2.442 0.662 0.00 0.00 +0.163 C ATOM 13 C LIG 1 -2.076 -2.234 1.815 0.00 0.00 +0.234 C ATOM 14 O LIG 1 -2.302 -3.113 2.651 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 -2.788 -1.067 1.902 0.00 0.00 -0.313 N ATOM 16 H LIG 1 -3.380 -1.097 2.727 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 -2.278 0.247 1.541 0.00 0.00 +0.119 C ATOM 18 C LIG 1 -3.369 1.333 1.403 0.00 0.00 +0.103 C ATOM 19 N LIG 1 -3.862 1.442 0.023 0.00 0.00 -0.289 NA ATOM 20 C LIG 1 -4.462 2.754 -0.312 0.00 0.00 +0.108 C ATOM 21 C LIG 1 -3.735 4.058 0.082 0.00 0.00 +0.160 C ATOM 22 N LIG 1 -2.354 4.202 -0.307 0.00 0.00 -0.250 N ATOM 23 N LIG 1 -1.869 3.671 -1.439 0.00 0.00 -0.065 NA ATOM 24 N LIG 1 -0.594 4.028 -1.534 0.00 0.00 -0.135 NA ATOM 25 C LIG 1 -0.287 4.819 -0.457 0.00 0.00 +0.083 A ATOM 26 C LIG 1 1.064 5.418 -0.298 0.00 0.00 +0.068 C ATOM 27 C LIG 1 1.948 4.652 0.680 0.00 0.00 +0.102 C ATOM 28 C LIG 1 1.587 4.982 2.111 0.00 0.00 +0.213 C ATOM 29 O LIG 1 1.712 6.124 2.556 0.00 0.00 -0.276 OA ATOM 30 N LIG 1 1.101 4.011 2.931 0.00 0.00 -0.315 N ATOM 31 H LIG 1 0.898 4.346 3.863 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 0.733 2.651 2.602 0.00 0.00 +0.104 C ATOM 33 C LIG 1 1.912 1.682 2.675 0.00 0.00 +0.019 C ATOM 34 C LIG 1 1.436 0.271 2.324 0.00 0.00 +0.004 C ATOM 35 C LIG 1 -1.404 4.939 0.341 0.00 0.00 +0.133 A ATOM 36 C LIG 1 3.990 -3.952 -0.711 0.00 0.00 +0.109 C ATOM 37 C LIG 1 2.534 -0.791 2.331 0.00 0.00 +0.032 C ENDROOT BRANCH 1 39 ATOM 38 C LIG 1 4.204 0.954 -0.518 0.00 0.00 +0.230 C ATOM 39 N LIG 1 3.265 0.125 0.078 0.00 0.00 -0.303 N ATOM 40 H LIG 1 2.579 -0.254 -0.558 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 5.178 1.405 0.080 0.00 0.00 -0.274 OA BRANCH 38 42 ATOM 42 C LIG 1 3.885 1.298 -1.992 0.00 0.00 +0.137 C ATOM 43 C LIG 1 5.202 1.484 -2.755 0.00 0.00 +0.034 C BRANCH 42 45 ATOM 44 C LIG 1 2.509 2.817 -3.323 0.00 0.00 +0.101 C ATOM 45 N LIG 1 3.021 2.493 -1.994 0.00 0.00 -0.309 NA ATOM 46 H LIG 1 3.568 3.283 -1.644 0.00 0.00 +0.122 HD ENDBRANCH 42 45 ENDBRANCH 38 42 ENDBRANCH 1 39 BRANCH 12 47 ATOM 47 C LIG 1 -1.798 -2.674 -0.672 0.00 0.00 +0.067 C BRANCH 47 48 ATOM 48 C LIG 1 -2.661 -3.918 -0.730 0.00 0.00 -0.045 A ATOM 49 C LIG 1 -2.090 -5.181 -0.936 0.00 0.00 +0.004 A ATOM 50 C LIG 1 -2.887 -6.328 -0.970 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -4.265 -6.228 -0.802 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -4.848 -4.978 -0.603 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -4.051 -3.831 -0.567 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 12 47 BRANCH 19 54 ATOM 54 C LIG 1 -4.817 0.346 -0.296 0.00 0.00 +0.205 C BRANCH 54 55 ATOM 55 C LIG 1 -5.035 0.140 -1.792 0.00 0.00 +0.319 C ATOM 56 O LIG 1 -4.401 0.593 -2.729 0.00 0.00 -0.250 OA BRANCH 55 57 ATOM 57 O LIG 1 -6.066 -0.705 -2.025 0.00 0.00 -0.480 OA ATOM 58 H LIG 1 -6.083 -0.779 -3.005 0.00 0.00 +0.295 HD ENDBRANCH 55 57 ENDBRANCH 54 55 ENDBRANCH 19 54 TORSDOF 8