REMARK Name = BDB043649 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.838 -1.269 2.311 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.266 -1.099 2.018 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -2.477 -0.363 1.345 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -3.231 -1.384 2.966 0.00 0.00 +0.223 C ATOM 5 O LIG 1 -3.020 -2.098 3.943 0.00 0.00 -0.275 OA BRANCH 4 6 ATOM 6 C LIG 1 -4.579 -0.727 2.716 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 S LIG 1 -5.822 -1.906 2.093 0.00 0.00 -0.144 S BRANCH 7 8 ATOM 8 C LIG 1 -5.182 -2.227 0.429 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 C LIG 1 -4.967 -0.957 -0.365 0.00 0.00 +0.163 C ATOM 10 O LIG 1 -3.831 -0.496 -0.525 0.00 0.00 -0.295 OA BRANCH 9 11 ATOM 11 C LIG 1 -6.207 -0.285 -0.971 0.00 0.00 +0.147 C BRANCH 11 12 ATOM 12 N LIG 1 -5.927 1.144 -1.070 0.00 0.00 -0.271 N ATOM 13 H LIG 1 -5.215 1.459 -1.719 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -6.051 1.956 0.016 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -6.575 1.632 1.070 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -5.457 3.137 -0.258 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -5.374 4.172 0.755 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -4.664 5.343 0.059 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -6.765 4.638 1.197 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -4.517 3.712 1.941 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -6.490 -0.910 -2.344 0.00 0.00 +0.065 C BRANCH 21 22 ATOM 22 C LIG 1 -7.872 -0.581 -2.859 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -8.109 0.615 -3.550 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -9.390 0.928 -4.005 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -10.447 0.051 -3.772 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -10.223 -1.139 -3.082 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -8.942 -1.454 -2.627 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 C LIG 1 0.005 -0.362 1.371 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 O LIG 1 -0.560 0.964 1.416 0.00 0.00 -0.389 OA ATOM 30 H LIG 1 -0.098 1.474 0.718 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 1.472 -0.291 1.801 0.00 0.00 +0.129 C BRANCH 31 34 ATOM 32 N LIG 1 3.658 0.398 1.063 0.00 0.00 -0.304 N ATOM 33 H LIG 1 3.993 -0.256 1.766 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 2.316 0.450 0.785 0.00 0.00 +0.216 C ATOM 35 O LIG 1 1.840 1.061 -0.165 0.00 0.00 -0.276 OA BRANCH 32 36 ATOM 36 C LIG 1 4.684 0.948 0.180 0.00 0.00 +0.162 C BRANCH 36 37 ATOM 37 C LIG 1 5.876 -0.039 0.192 0.00 0.00 +0.234 C ATOM 38 N LIG 1 6.892 0.255 -0.692 0.00 0.00 -0.310 N ATOM 39 H LIG 1 6.681 0.874 -1.466 0.00 0.00 +0.149 HD ATOM 40 O LIG 1 5.907 -1.015 0.942 0.00 0.00 -0.274 OA BRANCH 38 41 ATOM 41 C LIG 1 8.005 -0.659 -0.862 0.00 0.00 +0.144 C BRANCH 41 42 ATOM 42 C LIG 1 9.229 0.018 -1.387 0.00 0.00 +0.027 A ATOM 43 C LIG 1 10.052 -0.528 -2.353 0.00 0.00 +0.124 A ATOM 44 N LIG 1 11.150 0.089 -2.816 0.00 0.00 -0.218 NA ATOM 45 C LIG 1 11.456 1.284 -2.279 0.00 0.00 +0.128 A ATOM 46 C LIG 1 12.692 1.970 -2.769 0.00 0.00 +0.088 C ATOM 47 N LIG 1 10.758 1.880 -1.300 0.00 0.00 -0.240 NA ATOM 48 C LIG 1 9.662 1.227 -0.875 0.00 0.00 +0.121 A BRANCH 43 49 ATOM 49 N LIG 1 9.790 -1.764 -2.942 0.00 0.00 -0.343 N ATOM 50 H LIG 1 10.553 -1.942 -3.594 0.00 0.00 +0.144 HD ATOM 51 H LIG 1 9.732 -2.509 -2.256 0.00 0.00 +0.144 HD ENDBRANCH 43 49 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 36 37 BRANCH 36 52 ATOM 52 C LIG 1 5.098 2.398 0.547 0.00 0.00 +0.015 C ATOM 53 C LIG 1 4.102 3.406 -0.048 0.00 0.00 +0.010 C BRANCH 52 55 ATOM 54 C LIG 1 6.337 1.882 2.751 0.00 0.00 +0.004 C ATOM 55 C LIG 1 5.250 2.688 2.057 0.00 0.00 +0.002 C ENDBRANCH 52 55 ENDBRANCH 36 52 ENDBRANCH 32 36 ENDBRANCH 31 34 ENDBRANCH 28 31 ENDBRANCH 1 28 BRANCH 1 56 ATOM 56 C LIG 1 -0.390 -2.751 2.336 0.00 0.00 +0.028 C BRANCH 56 57 ATOM 57 C LIG 1 -0.163 -3.439 0.973 0.00 0.00 -0.009 C ATOM 58 C LIG 1 0.481 -4.819 1.168 0.00 0.00 +0.003 C ATOM 59 C LIG 1 0.852 -5.474 -0.168 0.00 0.00 +0.000 C ATOM 60 C LIG 1 0.002 -4.992 -1.344 0.00 0.00 +0.000 C ATOM 61 C LIG 1 -1.419 -4.667 -0.910 0.00 0.00 +0.000 C ATOM 62 C LIG 1 -1.464 -3.578 0.165 0.00 0.00 +0.003 C ENDBRANCH 56 57 ENDBRANCH 1 56 TORSDOF 24