REMARK Name = BDB013282 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.917 1.748 -1.204 0.00 0.00 +0.136 A ATOM 2 C LIG 1 -1.575 2.136 -2.389 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -2.948 1.801 -2.560 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -3.569 2.233 -3.764 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -2.881 2.961 -4.740 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.544 3.273 -4.556 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -3.609 1.053 -1.528 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -2.894 0.649 -0.391 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -0.899 2.861 -3.394 0.00 0.00 +0.012 A ATOM 10 C LIG 1 -1.554 0.985 -0.231 0.00 0.00 +0.049 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -4.998 0.777 -1.644 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -5.467 1.144 -2.453 0.00 0.00 +0.156 HD ATOM 13 C LIG 1 -5.768 -0.075 -0.865 0.00 0.00 +0.308 C ATOM 14 N LIG 1 -7.113 0.123 -1.135 0.00 0.00 -0.266 N ATOM 15 H LIG 1 -7.356 0.980 -1.612 0.00 0.00 +0.156 HD ATOM 16 O LIG 1 -5.326 -0.884 -0.061 0.00 0.00 -0.252 OA BRANCH 14 17 ATOM 17 C LIG 1 -8.222 -0.537 -0.556 0.00 0.00 +0.079 A ATOM 18 C LIG 1 -9.497 -0.025 -0.833 0.00 0.00 +0.163 A ATOM 19 C LIG 1 -10.632 -0.547 -0.202 0.00 0.00 +0.091 A ATOM 20 C LIG 1 -10.508 -1.672 0.619 0.00 0.00 +0.032 A ATOM 21 C LIG 1 -9.254 -2.249 0.878 0.00 0.00 -0.038 A ATOM 22 C LIG 1 -8.120 -1.658 0.273 0.00 0.00 +0.031 A BRANCH 21 23 ATOM 23 C LIG 1 -9.085 -3.480 1.791 0.00 0.00 -0.013 C ATOM 24 C LIG 1 -8.601 -4.676 0.942 0.00 0.00 +0.015 C ATOM 25 C LIG 1 -10.388 -3.910 2.506 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -8.044 -3.189 2.898 0.00 0.00 +0.015 C ENDBRANCH 21 23 BRANCH 18 27 ATOM 27 O LIG 1 -9.640 1.038 -1.703 0.00 0.00 -0.491 OA ATOM 28 C LIG 1 -9.807 0.548 -3.038 0.00 0.00 +0.277 C ENDBRANCH 18 27 BRANCH 19 29 ATOM 29 N LIG 1 -11.914 0.049 -0.469 0.00 0.00 -0.217 N ATOM 30 H LIG 1 -11.851 0.811 -1.153 0.00 0.00 +0.173 HD BRANCH 29 31 ATOM 31 S LIG 1 -12.809 0.636 0.844 0.00 0.00 +0.040 S ATOM 32 O LIG 1 -12.038 0.567 2.064 0.00 0.00 -0.155 OA ATOM 33 O LIG 1 -13.392 1.882 0.386 0.00 0.00 -0.155 OA ATOM 34 C LIG 1 -14.118 -0.565 0.916 0.00 0.00 +0.218 C ENDBRANCH 29 31 ENDBRANCH 19 29 ENDBRANCH 14 17 ENDBRANCH 7 11 BRANCH 1 35 ATOM 35 O LIG 1 0.400 2.088 -0.984 0.00 0.00 -0.455 OA BRANCH 35 40 ATOM 36 C LIG 1 2.344 4.624 0.741 0.00 0.00 +0.126 A ATOM 37 N LIG 1 1.416 5.507 1.164 0.00 0.00 -0.240 NA ATOM 38 C LIG 1 0.119 5.244 0.890 0.00 0.00 +0.116 A ATOM 39 C LIG 1 -0.314 4.130 0.197 0.00 0.00 +0.066 A ATOM 40 C LIG 1 0.650 3.236 -0.253 0.00 0.00 +0.133 A ATOM 41 C LIG 1 1.996 3.495 0.011 0.00 0.00 +0.090 A BRANCH 36 42 ATOM 42 N LIG 1 3.661 4.964 1.045 0.00 0.00 -0.299 N ATOM 43 H LIG 1 3.641 5.856 1.530 0.00 0.00 +0.154 HD BRANCH 42 48 ATOM 44 C LIG 1 5.930 2.088 1.903 0.00 0.00 +0.134 A ATOM 45 C LIG 1 7.174 2.752 1.888 0.00 0.00 +0.078 A ATOM 46 C LIG 1 7.211 4.132 1.633 0.00 0.00 +0.018 A ATOM 47 C LIG 1 6.037 4.840 1.371 0.00 0.00 +0.024 A ATOM 48 C LIG 1 4.796 4.197 1.362 0.00 0.00 +0.036 A ATOM 49 C LIG 1 4.760 2.822 1.634 0.00 0.00 +0.069 A BRANCH 45 50 ATOM 50 C LIG 1 8.499 2.089 2.127 0.00 0.00 +0.248 C ATOM 51 N LIG 1 8.540 0.719 2.077 0.00 0.00 -0.310 N ATOM 52 H LIG 1 7.678 0.206 1.908 0.00 0.00 +0.149 HD ATOM 53 O LIG 1 9.502 2.768 2.330 0.00 0.00 -0.270 OA BRANCH 51 54 ATOM 54 C LIG 1 9.763 -0.031 2.264 0.00 0.00 +0.120 C BRANCH 54 55 ATOM 55 C LIG 1 9.603 -1.516 1.887 0.00 0.00 +0.103 C BRANCH 55 56 ATOM 56 N LIG 1 8.984 -1.775 0.564 0.00 0.00 -0.298 NA ATOM 57 C LIG 1 9.715 -1.125 -0.544 0.00 0.00 +0.100 C ATOM 58 C LIG 1 11.150 -1.654 -0.789 0.00 0.00 +0.100 C ATOM 59 N LIG 1 11.356 -3.055 -0.389 0.00 0.00 -0.297 NA ATOM 60 C LIG 1 10.123 -3.840 -0.503 0.00 0.00 +0.100 C ATOM 61 C LIG 1 8.931 -3.233 0.295 0.00 0.00 +0.100 C BRANCH 59 62 ATOM 62 C LIG 1 12.556 -3.749 -0.880 0.00 0.00 +0.057 C ATOM 63 C LIG 1 13.802 -3.022 -1.306 0.00 0.00 +0.020 C ATOM 64 C LIG 1 12.967 -3.746 -2.328 0.00 0.00 +0.020 C ENDBRANCH 59 62 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 51 54 ENDBRANCH 45 50 BRANCH 44 66 ATOM 65 C LIG 1 4.672 0.069 2.255 0.00 0.00 +0.277 C ATOM 66 O LIG 1 5.925 0.745 2.188 0.00 0.00 -0.494 OA ENDBRANCH 44 66 ENDBRANCH 42 48 ENDBRANCH 36 42 ENDBRANCH 35 40 ENDBRANCH 1 35 TORSDOF 16