REMARK Name = BDB038215 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.095 -0.773 -2.737 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -1.886 -0.343 -3.418 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.725 -0.220 -2.425 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -1.160 0.329 -1.049 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -2.514 1.051 -1.166 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -3.595 0.073 -1.650 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.756 -3.838 -1.890 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -4.054 -4.771 -2.636 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -4.401 -6.454 -2.611 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -3.028 -4.280 -3.403 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -2.689 -2.977 -3.452 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -3.402 -2.121 -2.706 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -4.426 -2.532 -1.939 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -5.861 -4.263 -1.104 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -5.674 -5.179 -0.705 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -8.969 0.746 0.630 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -9.746 0.110 1.759 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -10.427 0.844 2.479 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -9.666 -1.279 1.928 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -8.713 -2.057 1.186 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -7.973 -1.434 0.174 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -7.042 -2.157 -0.594 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -6.771 -3.502 -0.346 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -7.514 -4.125 0.661 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -8.460 -3.416 1.421 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -8.149 -0.015 -0.107 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -10.562 -1.917 2.919 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -10.167 -1.582 4.359 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -12.045 -1.616 2.657 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -9.177 2.106 0.459 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -8.443 2.803 -0.542 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -5.472 3.591 1.708 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -6.771 3.273 1.173 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -7.579 3.244 1.790 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -6.979 3.062 -0.173 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -6.086 3.105 -1.016 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 -0.104 1.235 -0.385 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 1.107 0.484 -0.035 0.00 0.00 -0.301 NA ATOM 39 C LIG 1 2.146 0.558 -1.095 0.00 0.00 +0.092 C ATOM 40 C LIG 1 3.206 0.732 0.035 0.00 0.00 -0.001 C ATOM 41 C LIG 1 4.304 1.746 -0.311 0.00 0.00 +0.028 C ATOM 42 C LIG 1 5.538 1.496 0.553 0.00 0.00 +0.106 C ATOM 43 N LIG 1 6.102 0.165 0.237 0.00 0.00 -0.330 N ATOM 44 C LIG 1 5.115 -0.897 -0.051 0.00 0.00 +0.106 C ATOM 45 C LIG 1 3.767 -0.591 0.596 0.00 0.00 +0.028 C ATOM 46 C LIG 1 1.993 1.295 0.838 0.00 0.00 +0.092 C BRANCH 43 47 ATOM 47 C LIG 1 7.153 -0.171 1.103 0.00 0.00 +0.035 A ATOM 48 C LIG 1 8.446 0.261 0.834 0.00 0.00 +0.003 A ATOM 49 C LIG 1 8.961 1.053 -0.322 0.00 0.00 +0.146 C ATOM 50 N LIG 1 10.395 1.102 -0.070 0.00 0.00 -0.282 N ATOM 51 C LIG 1 10.731 0.531 1.142 0.00 0.00 +0.248 C ATOM 52 O LIG 1 11.811 0.516 1.695 0.00 0.00 -0.270 OA ATOM 53 C LIG 1 9.501 -0.046 1.695 0.00 0.00 +0.043 A ATOM 54 C LIG 1 9.335 -0.777 2.854 0.00 0.00 +0.013 A ATOM 55 C LIG 1 8.050 -1.222 3.143 0.00 0.00 +0.003 A ATOM 56 C LIG 1 6.977 -0.923 2.280 0.00 0.00 +0.023 A BRANCH 50 57 ATOM 57 C LIG 1 11.286 1.873 -0.927 0.00 0.00 +0.163 C ATOM 58 C LIG 1 11.739 3.146 -0.210 0.00 0.00 +0.240 C ATOM 59 O LIG 1 10.945 4.011 0.163 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 13.081 3.271 0.050 0.00 0.00 -0.255 N ATOM 61 H LIG 1 13.362 4.122 0.519 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 14.075 2.346 -0.130 0.00 0.00 +0.219 C ATOM 63 O LIG 1 15.236 2.611 0.175 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 13.677 1.003 -0.689 0.00 0.00 +0.098 C ATOM 65 C LIG 1 12.432 1.083 -1.552 0.00 0.00 +0.041 C ENDBRANCH 50 57 ENDBRANCH 43 47 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11