REMARK Name = BDB043231 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.821 -0.029 -0.539 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.875 0.978 -0.465 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -2.649 1.906 -0.816 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -4.168 0.621 -0.157 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -4.471 -0.543 0.105 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -5.181 1.785 -0.153 0.00 0.00 +0.166 C BRANCH 6 7 ATOM 7 N LIG 1 -6.528 1.233 -0.110 0.00 0.00 -0.269 N ATOM 8 H LIG 1 -6.756 0.642 0.680 0.00 0.00 +0.153 HD ATOM 9 C LIG 1 -7.163 0.852 -1.253 0.00 0.00 +0.401 C ATOM 10 O LIG 1 -6.817 1.166 -2.380 0.00 0.00 -0.226 OA BRANCH 9 11 ATOM 11 O LIG 1 -8.210 0.064 -0.923 0.00 0.00 -0.445 OA BRANCH 11 12 ATOM 12 C LIG 1 -9.047 -0.532 -1.945 0.00 0.00 +0.107 C ATOM 13 C LIG 1 -8.242 -1.486 -2.835 0.00 0.00 +0.055 C ATOM 14 C LIG 1 -9.774 0.540 -2.764 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -10.089 -1.349 -1.167 0.00 0.00 +0.055 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 16 ATOM 16 C LIG 1 -4.914 2.774 0.995 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 -5.064 2.195 2.386 0.00 0.00 -0.045 A ATOM 18 C LIG 1 -3.955 1.672 3.063 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -4.101 1.117 4.338 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -5.355 1.084 4.946 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -6.463 1.603 4.283 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.319 2.163 3.012 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 23 N LIG 1 0.559 -0.031 0.063 0.00 0.00 -0.308 N ATOM 24 H LIG 1 0.336 -0.867 0.596 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 -0.471 0.704 -0.481 0.00 0.00 +0.234 C ATOM 26 O LIG 1 -0.336 1.851 -0.904 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 1.884 0.543 0.321 0.00 0.00 +0.102 C BRANCH 27 28 ATOM 28 C LIG 1 2.896 -0.597 0.610 0.00 0.00 +0.144 C BRANCH 28 29 ATOM 29 O LIG 1 2.415 -1.366 1.731 0.00 0.00 -0.389 OA ATOM 30 H LIG 1 2.999 -2.150 1.790 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 3.075 -1.531 -0.598 0.00 0.00 +0.103 C BRANCH 31 32 ATOM 32 S LIG 1 4.394 -2.765 -0.260 0.00 0.00 -0.143 S BRANCH 32 33 ATOM 33 C LIG 1 5.723 -2.117 -1.364 0.00 0.00 +0.155 C BRANCH 33 34 ATOM 34 C LIG 1 6.175 -0.759 -0.831 0.00 0.00 +0.320 C ATOM 35 O LIG 1 5.662 0.299 -1.175 0.00 0.00 -0.250 OA BRANCH 34 36 ATOM 36 O LIG 1 7.140 -0.876 0.124 0.00 0.00 -0.464 OA BRANCH 36 38 ATOM 37 C LIG 1 8.694 0.968 -0.090 0.00 0.00 +0.048 C ATOM 38 C LIG 1 7.577 0.350 0.729 0.00 0.00 +0.229 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 39 ATOM 39 C LIG 1 6.888 -3.118 -1.500 0.00 0.00 +0.028 C BRANCH 39 40 ATOM 40 C LIG 1 6.770 -4.098 -2.690 0.00 0.00 -0.016 C ATOM 41 C LIG 1 8.027 -4.972 -2.759 0.00 0.00 +0.007 C ATOM 42 C LIG 1 5.532 -4.992 -2.637 0.00 0.00 +0.007 C ENDBRANCH 39 40 ENDBRANCH 33 39 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 27 28 BRANCH 27 43 ATOM 43 C LIG 1 1.804 1.545 1.505 0.00 0.00 +0.028 C BRANCH 43 44 ATOM 44 C LIG 1 2.492 2.898 1.217 0.00 0.00 -0.009 C ATOM 45 C LIG 1 4.004 2.734 0.973 0.00 0.00 +0.003 C ATOM 46 C LIG 1 4.752 4.045 1.185 0.00 0.00 +0.000 C ATOM 47 C LIG 1 4.630 4.534 2.629 0.00 0.00 +0.000 C ATOM 48 C LIG 1 3.349 4.069 3.321 0.00 0.00 +0.000 C ATOM 49 C LIG 1 2.193 3.921 2.337 0.00 0.00 +0.003 C ENDBRANCH 43 44 ENDBRANCH 27 43 ENDBRANCH 23 27 ENDBRANCH 1 25 BRANCH 1 50 ATOM 50 C LIG 1 -1.923 -0.860 -1.831 0.00 0.00 +0.086 C BRANCH 50 51 ATOM 51 C LIG 1 -1.425 -2.251 -1.646 0.00 0.00 +0.038 A ATOM 52 N LIG 1 -2.112 -3.199 -0.925 0.00 0.00 -0.348 N ATOM 53 H LIG 1 -3.004 -3.074 -0.459 0.00 0.00 +0.166 HD ATOM 54 C LIG 1 -1.364 -4.342 -0.942 0.00 0.00 +0.196 A ATOM 55 N LIG 1 -0.261 -4.187 -1.641 0.00 0.00 -0.244 NA ATOM 56 C LIG 1 -0.301 -2.899 -2.104 0.00 0.00 +0.133 A ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 23