REMARK Name = BDB038276 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.815 0.824 1.558 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -1.661 1.646 1.899 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -1.185 2.408 0.661 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.869 1.487 -0.529 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -1.385 0.056 -0.304 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -2.784 0.052 0.316 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -5.233 -1.129 3.356 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -4.886 -0.886 4.677 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -5.690 -1.606 6.017 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -3.833 -0.029 4.875 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -3.146 0.552 3.873 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -3.514 0.258 2.615 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -4.550 -0.554 2.342 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -6.340 -1.973 3.078 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -6.324 -2.788 3.682 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -8.687 -0.464 -2.393 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -9.410 -1.762 -2.659 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -10.100 -1.847 -3.678 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -9.252 -2.820 -1.750 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -8.529 -2.633 -0.522 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -7.858 -1.423 -0.305 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -7.115 -1.206 0.871 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -7.024 -2.179 1.867 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -7.734 -3.365 1.672 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -8.467 -3.593 0.497 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -7.944 -0.345 -1.284 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -9.921 -4.106 -2.050 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -9.556 -4.678 -3.428 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -11.438 -4.012 -1.869 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -8.862 0.515 -3.354 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -8.266 1.786 -3.184 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -8.562 4.822 -0.908 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -8.177 3.881 -1.931 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -7.267 3.987 -2.360 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -8.884 2.705 -2.118 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -9.900 2.435 -1.486 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 C LIG 1 0.609 1.509 -0.988 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 1.571 0.825 -0.116 0.00 0.00 -0.301 NA ATOM 39 C LIG 1 2.814 0.488 -0.839 0.00 0.00 +0.094 C ATOM 40 C LIG 1 3.891 0.387 0.237 0.00 0.00 +0.016 C ATOM 41 C LIG 1 5.239 1.067 -0.101 0.00 0.00 +0.114 C ATOM 42 N LIG 1 5.874 -0.066 0.510 0.00 0.00 -0.329 N ATOM 43 C LIG 1 4.731 -0.909 0.299 0.00 0.00 +0.114 C ATOM 44 C LIG 1 3.219 0.821 1.536 0.00 0.00 +0.026 C ATOM 45 C LIG 1 2.018 1.613 1.038 0.00 0.00 +0.085 C BRANCH 42 46 ATOM 46 C LIG 1 7.236 -0.426 0.456 0.00 0.00 +0.030 A ATOM 47 C LIG 1 8.220 0.541 0.198 0.00 0.00 +0.037 A ATOM 48 C LIG 1 9.542 0.136 0.182 0.00 0.00 +0.051 A ATOM 49 C LIG 1 10.764 0.905 -0.041 0.00 0.00 +0.255 C ATOM 50 N LIG 1 11.805 0.019 0.030 0.00 0.00 -0.222 N ATOM 51 C LIG 1 11.369 -1.241 0.341 0.00 0.00 +0.254 C ATOM 52 O LIG 1 12.020 -2.252 0.518 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 10.789 2.107 -0.227 0.00 0.00 -0.270 OA ATOM 54 C LIG 1 9.912 -1.173 0.418 0.00 0.00 +0.050 A ATOM 55 C LIG 1 8.980 -2.153 0.686 0.00 0.00 +0.015 A ATOM 56 C LIG 1 7.634 -1.765 0.704 0.00 0.00 +0.024 A BRANCH 50 57 ATOM 57 C LIG 1 13.214 0.386 0.021 0.00 0.00 +0.171 C ATOM 58 C LIG 1 13.566 1.053 1.355 0.00 0.00 +0.240 C ATOM 59 O LIG 1 12.929 0.886 2.394 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 14.706 1.826 1.354 0.00 0.00 -0.255 N ATOM 61 H LIG 1 14.938 2.268 2.235 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 15.472 2.197 0.277 0.00 0.00 +0.219 C ATOM 63 O LIG 1 16.429 2.953 0.412 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 15.112 1.579 -1.054 0.00 0.00 +0.098 C ATOM 65 C LIG 1 13.621 1.284 -1.144 0.00 0.00 +0.041 C ENDBRANCH 50 57 ENDBRANCH 42 46 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11