REMARK Name = BDB038177 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.685 0.002 -2.405 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -0.762 0.250 -2.434 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -1.562 -1.046 -2.161 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -1.157 -1.819 -0.961 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 0.301 -2.075 -1.093 0.00 0.00 +0.103 C ATOM 6 C LIG 1 1.176 -0.815 -1.289 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 3.540 2.183 -2.639 0.00 0.00 +0.147 A ATOM 8 C LIG 1 3.011 3.287 -3.294 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 3.942 4.668 -3.723 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 1.680 3.218 -3.615 0.00 0.00 +0.137 A ATOM 11 N LIG 1 0.900 2.159 -3.328 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 1.465 1.124 -2.686 0.00 0.00 +0.220 A ATOM 13 N LIG 1 2.762 1.122 -2.330 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 4.912 2.205 -2.268 0.00 0.00 -0.298 N ATOM 15 H LIG 1 5.453 2.673 -2.990 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 10.122 -0.515 -0.609 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.555 -1.459 0.423 0.00 0.00 +0.294 A ATOM 18 O LIG 1 10.338 -2.218 0.998 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.180 -1.421 0.691 0.00 0.00 -0.303 N ATOM 20 C LIG 1 7.311 -0.530 -0.030 0.00 0.00 +0.053 A ATOM 21 C LIG 1 7.865 0.339 -0.979 0.00 0.00 +0.004 A ATOM 22 C LIG 1 7.054 1.232 -1.706 0.00 0.00 +0.033 A ATOM 23 C LIG 1 5.667 1.271 -1.535 0.00 0.00 +0.033 A ATOM 24 C LIG 1 5.122 0.425 -0.575 0.00 0.00 +0.025 A ATOM 25 C LIG 1 5.923 -0.466 0.159 0.00 0.00 +0.028 A ATOM 26 C LIG 1 9.299 0.331 -1.244 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 7.648 -2.350 1.714 0.00 0.00 +0.085 C ATOM 28 C LIG 1 8.264 -2.123 3.102 0.00 0.00 +0.030 C ATOM 29 C LIG 1 7.763 -3.815 1.278 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 11.491 -0.609 -0.801 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 12.133 0.268 -1.715 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 12.706 3.010 0.848 0.00 0.00 +0.128 C ATOM 33 N LIG 1 12.635 1.752 0.152 0.00 0.00 -0.316 N ATOM 34 H LIG 1 12.512 0.901 0.694 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 12.286 1.693 -1.182 0.00 0.00 +0.250 C ATOM 36 O LIG 1 12.132 2.680 -1.896 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 -1.468 -1.143 0.313 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 C LIG 1 -2.828 -1.578 0.916 0.00 0.00 +0.006 C ATOM 39 C LIG 1 -2.958 -1.094 2.379 0.00 0.00 +0.024 C ATOM 40 C LIG 1 -3.750 0.202 2.494 0.00 0.00 +0.108 C ATOM 41 N LIG 1 -5.096 0.072 1.943 0.00 0.00 -0.298 N ATOM 42 C LIG 1 -6.008 1.083 2.241 0.00 0.00 +0.247 C ATOM 43 O LIG 1 -5.717 2.089 2.886 0.00 0.00 -0.270 OA ATOM 44 C LIG 1 -5.295 -0.947 0.907 0.00 0.00 +0.108 C ATOM 45 C LIG 1 -4.031 -1.123 0.071 0.00 0.00 +0.024 C BRANCH 42 46 ATOM 46 C LIG 1 -7.399 0.959 1.755 0.00 0.00 +0.040 A ATOM 47 C LIG 1 -8.170 -0.162 2.075 0.00 0.00 +0.060 A ATOM 48 C LIG 1 -9.482 -0.261 1.598 0.00 0.00 +0.142 A ATOM 49 C LIG 1 -10.035 0.779 0.821 0.00 0.00 +0.079 A ATOM 50 C LIG 1 -9.261 1.922 0.559 0.00 0.00 +0.028 A ATOM 51 C LIG 1 -7.948 2.013 1.023 0.00 0.00 +0.015 A BRANCH 49 52 ATOM 52 N LIG 1 -11.351 0.711 0.276 0.00 0.00 -0.251 N ATOM 53 C LIG 1 -11.846 -0.454 -0.309 0.00 0.00 +0.313 C ATOM 54 O LIG 1 -11.188 -1.440 -0.633 0.00 0.00 -0.252 OA ATOM 55 N LIG 1 -13.181 -0.405 -0.639 0.00 0.00 -0.240 N ATOM 56 H LIG 1 -13.521 -1.243 -1.089 0.00 0.00 +0.159 HD ATOM 57 C LIG 1 -13.817 0.737 -1.037 0.00 0.00 +0.222 C ATOM 58 O LIG 1 -14.802 0.699 -1.770 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 -13.184 2.036 -0.616 0.00 0.00 +0.115 C ATOM 60 C LIG 1 -12.285 1.787 0.575 0.00 0.00 +0.124 C ENDBRANCH 49 52 BRANCH 48 61 ATOM 61 O LIG 1 -10.309 -1.280 2.005 0.00 0.00 -0.493 OA ATOM 62 C LIG 1 -9.716 -2.574 1.921 0.00 0.00 +0.277 C ENDBRANCH 48 61 ENDBRANCH 42 46 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 12