REMARK Name = BDB038145 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.787 -2.207 -3.154 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -2.084 -2.775 -1.838 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.953 -2.441 -0.858 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.405 -2.928 -1.402 0.00 0.00 +0.006 C ATOM 5 C LIG 1 0.649 -2.389 -2.829 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -0.538 -2.684 -3.749 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -3.404 0.979 -2.740 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -2.658 1.801 -3.572 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -2.982 3.475 -3.784 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -1.632 1.197 -4.253 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -1.332 -0.112 -4.142 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.067 -0.851 -3.296 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.091 -0.327 -2.595 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -4.495 1.538 -2.014 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -4.969 2.222 -2.598 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -9.972 0.319 0.407 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -9.541 -0.764 1.367 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -10.418 -1.361 1.996 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -8.172 -1.030 1.512 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -7.204 -0.403 0.652 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -7.635 0.585 -0.246 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -6.724 1.227 -1.107 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -5.368 0.883 -1.125 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -4.940 -0.089 -0.225 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -5.840 -0.727 0.644 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -9.045 0.950 -0.326 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -7.758 -2.065 2.489 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -8.288 -1.812 3.909 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -8.111 -3.473 2.005 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -11.334 0.564 0.371 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -11.847 1.521 -0.543 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -11.783 4.427 1.902 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -11.982 3.157 1.254 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -12.056 2.323 1.832 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -11.655 2.962 -0.071 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -11.277 3.855 -0.825 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 1.590 -2.617 -0.461 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 1.904 -1.190 -0.364 0.00 0.00 -0.301 NA ATOM 39 C LIG 1 1.247 -0.534 0.797 0.00 0.00 +0.092 C ATOM 40 C LIG 1 2.579 0.238 1.038 0.00 0.00 -0.001 C ATOM 41 C LIG 1 2.698 1.573 0.285 0.00 0.00 +0.028 C ATOM 42 C LIG 1 4.167 2.013 0.270 0.00 0.00 +0.106 C ATOM 43 N LIG 1 4.830 1.701 1.550 0.00 0.00 -0.330 N ATOM 44 C LIG 1 3.949 1.557 2.708 0.00 0.00 +0.106 C ATOM 45 C LIG 1 2.981 0.386 2.513 0.00 0.00 +0.028 C ATOM 46 C LIG 1 3.213 -0.993 0.311 0.00 0.00 +0.092 C BRANCH 43 47 ATOM 47 C LIG 1 6.147 1.263 1.544 0.00 0.00 +0.030 A ATOM 48 C LIG 1 7.053 1.734 0.574 0.00 0.00 +0.037 A ATOM 49 C LIG 1 8.354 1.266 0.585 0.00 0.00 +0.051 A ATOM 50 C LIG 1 9.475 1.574 -0.299 0.00 0.00 +0.255 C ATOM 51 N LIG 1 10.548 0.858 0.163 0.00 0.00 -0.222 N ATOM 52 C LIG 1 10.200 0.069 1.226 0.00 0.00 +0.254 C ATOM 53 O LIG 1 10.869 -0.746 1.833 0.00 0.00 -0.270 OA ATOM 54 O LIG 1 9.416 2.331 -1.249 0.00 0.00 -0.270 OA ATOM 55 C LIG 1 8.798 0.357 1.519 0.00 0.00 +0.050 A ATOM 56 C LIG 1 7.963 -0.131 2.498 0.00 0.00 +0.015 A ATOM 57 C LIG 1 6.639 0.335 2.502 0.00 0.00 +0.024 A BRANCH 51 58 ATOM 58 C LIG 1 11.809 0.782 -0.558 0.00 0.00 +0.171 C ATOM 59 C LIG 1 11.829 -0.494 -1.409 0.00 0.00 +0.240 C ATOM 60 O LIG 1 10.818 -1.104 -1.755 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 13.071 -0.907 -1.835 0.00 0.00 -0.255 N ATOM 62 H LIG 1 13.084 -1.758 -2.384 0.00 0.00 +0.158 HD ATOM 63 C LIG 1 14.293 -0.474 -1.385 0.00 0.00 +0.219 C ATOM 64 O LIG 1 15.329 -1.054 -1.698 0.00 0.00 -0.275 OA ATOM 65 C LIG 1 14.292 0.775 -0.534 0.00 0.00 +0.098 C ATOM 66 C LIG 1 13.045 0.842 0.334 0.00 0.00 +0.041 C ENDBRANCH 51 58 ENDBRANCH 43 47 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11