REMARK Name = BDB037979 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.639 -2.299 1.371 0.00 0.00 -0.289 N ATOM 2 C LIG 1 1.904 -0.963 0.815 0.00 0.00 +0.203 C ATOM 3 C LIG 1 0.819 0.094 1.089 0.00 0.00 +0.233 C ATOM 4 O LIG 1 1.045 1.284 0.844 0.00 0.00 -0.274 OA ATOM 5 N LIG 1 -0.430 -0.335 1.538 0.00 0.00 -0.298 N ATOM 6 C LIG 1 -0.583 -1.669 2.107 0.00 0.00 +0.127 C ATOM 7 C LIG 1 0.245 -2.725 1.375 0.00 0.00 +0.127 C ENDROOT BRANCH 1 13 ATOM 8 C LIG 1 4.706 -3.783 0.223 0.00 0.00 +0.147 A ATOM 9 C LIG 1 4.391 -5.135 0.208 0.00 0.00 +0.099 A ATOM 10 CL LIG 1 5.511 -6.361 -0.237 0.00 0.00 -0.078 Cl ATOM 11 C LIG 1 3.115 -5.461 0.592 0.00 0.00 +0.137 A ATOM 12 N LIG 1 2.194 -4.553 0.969 0.00 0.00 -0.221 NA ATOM 13 C LIG 1 2.557 -3.261 0.958 0.00 0.00 +0.220 A ATOM 14 N LIG 1 3.787 -2.865 0.589 0.00 0.00 -0.198 NA BRANCH 8 15 ATOM 15 N LIG 1 6.004 -3.376 -0.188 0.00 0.00 -0.298 N ATOM 16 H LIG 1 6.694 -4.041 0.148 0.00 0.00 +0.154 HD BRANCH 15 25 ATOM 17 C LIG 1 10.546 0.707 -0.606 0.00 0.00 +0.186 A ATOM 18 C LIG 1 9.697 1.919 -0.911 0.00 0.00 +0.293 A ATOM 19 O LIG 1 10.255 3.006 -1.077 0.00 0.00 -0.264 OA ATOM 20 N LIG 1 8.318 1.746 -0.992 0.00 0.00 -0.308 N ATOM 21 C LIG 1 7.495 2.910 -1.283 0.00 0.00 +0.152 C ATOM 22 C LIG 1 7.702 0.476 -0.797 0.00 0.00 +0.052 A ATOM 23 C LIG 1 8.504 -0.635 -0.511 0.00 0.00 +0.004 A ATOM 24 C LIG 1 7.920 -1.897 -0.308 0.00 0.00 +0.033 A ATOM 25 C LIG 1 6.531 -2.081 -0.365 0.00 0.00 +0.033 A ATOM 26 C LIG 1 5.747 -0.973 -0.688 0.00 0.00 +0.025 A ATOM 27 C LIG 1 6.319 0.291 -0.890 0.00 0.00 +0.028 A ATOM 28 C LIG 1 9.954 -0.485 -0.424 0.00 0.00 +0.061 A BRANCH 17 29 ATOM 29 O LIG 1 11.904 0.950 -0.544 0.00 0.00 -0.477 OA BRANCH 29 30 ATOM 30 C LIG 1 12.787 -0.137 -0.295 0.00 0.00 +0.324 C BRANCH 30 34 ATOM 31 C LIG 1 15.709 2.270 -0.700 0.00 0.00 +0.128 C ATOM 32 N LIG 1 14.425 1.623 -0.748 0.00 0.00 -0.316 N ATOM 33 H LIG 1 13.587 2.189 -0.864 0.00 0.00 +0.148 HD ATOM 34 C LIG 1 14.240 0.340 -0.280 0.00 0.00 +0.250 C ATOM 35 O LIG 1 15.156 -0.386 0.100 0.00 0.00 -0.272 OA ENDBRANCH 30 34 ENDBRANCH 29 30 ENDBRANCH 17 29 ENDBRANCH 15 25 ENDBRANCH 8 15 ENDBRANCH 1 13 BRANCH 5 36 ATOM 36 C LIG 1 -1.441 0.668 1.869 0.00 0.00 +0.111 C BRANCH 36 37 ATOM 37 C LIG 1 -2.156 1.230 0.624 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -2.986 0.164 -0.112 0.00 0.00 +0.024 C ATOM 39 C LIG 1 -4.433 0.111 0.375 0.00 0.00 +0.105 C ATOM 40 N LIG 1 -5.088 1.414 0.201 0.00 0.00 -0.330 N ATOM 41 C LIG 1 -4.238 2.607 0.125 0.00 0.00 +0.105 C ATOM 42 C LIG 1 -3.023 2.434 1.032 0.00 0.00 +0.024 C BRANCH 40 43 ATOM 43 C LIG 1 -6.450 1.477 -0.072 0.00 0.00 +0.030 A ATOM 44 C LIG 1 -7.325 0.466 0.367 0.00 0.00 +0.037 A ATOM 45 C LIG 1 -8.673 0.572 0.076 0.00 0.00 +0.051 A ATOM 46 C LIG 1 -9.782 -0.322 0.401 0.00 0.00 +0.255 C ATOM 47 N LIG 1 -10.917 0.263 -0.093 0.00 0.00 -0.222 N ATOM 48 C LIG 1 -10.629 1.419 -0.767 0.00 0.00 +0.254 C ATOM 49 O LIG 1 -11.373 2.150 -1.391 0.00 0.00 -0.270 OA ATOM 50 O LIG 1 -9.664 -1.373 1.002 0.00 0.00 -0.270 OA ATOM 51 C LIG 1 -9.190 1.635 -0.631 0.00 0.00 +0.050 A ATOM 52 C LIG 1 -8.386 2.653 -1.087 0.00 0.00 +0.015 A ATOM 53 C LIG 1 -7.015 2.563 -0.796 0.00 0.00 +0.024 A BRANCH 47 54 ATOM 54 C LIG 1 -12.210 -0.404 -0.092 0.00 0.00 +0.171 C ATOM 55 C LIG 1 -12.440 -1.065 -1.456 0.00 0.00 +0.240 C ATOM 56 O LIG 1 -11.536 -1.371 -2.231 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 -13.748 -1.372 -1.755 0.00 0.00 -0.255 N ATOM 58 H LIG 1 -13.903 -1.819 -2.649 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 -14.878 -1.015 -1.061 0.00 0.00 +0.219 C ATOM 60 O LIG 1 -15.995 -1.300 -1.480 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 -14.666 -0.318 0.264 0.00 0.00 +0.098 C ATOM 62 C LIG 1 -13.386 0.504 0.258 0.00 0.00 +0.041 C ENDBRANCH 47 54 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 10