REMARK Name = BDB038219 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.629 -0.857 3.385 0.00 0.00 -0.297 N ATOM 2 C LIG 1 0.420 -1.036 4.183 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -0.608 -1.887 3.406 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -1.029 -1.329 2.098 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 0.057 -0.518 1.501 0.00 0.00 +0.103 C ATOM 6 C LIG 1 1.497 -0.904 1.930 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.924 0.472 3.794 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.893 0.902 5.116 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 6.233 1.648 5.895 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.716 0.712 5.792 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.632 0.135 5.242 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.721 -0.257 3.959 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.839 -0.099 3.230 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.144 0.589 3.082 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.734 1.332 3.468 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 10.267 -0.044 -1.376 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.537 -1.083 -2.190 0.00 0.00 +0.294 A ATOM 18 O LIG 1 10.145 -1.629 -3.114 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.207 -1.380 -1.858 0.00 0.00 -0.303 N ATOM 20 C LIG 1 7.636 -0.906 -0.627 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.361 0.004 0.150 0.00 0.00 +0.004 A ATOM 22 C LIG 1 7.834 0.496 1.360 0.00 0.00 +0.033 A ATOM 23 C LIG 1 6.581 0.096 1.841 0.00 0.00 +0.033 A ATOM 24 C LIG 1 5.880 -0.834 1.082 0.00 0.00 +0.025 A ATOM 25 C LIG 1 6.394 -1.325 -0.131 0.00 0.00 +0.028 A ATOM 26 C LIG 1 9.681 0.454 -0.277 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 7.447 -2.295 -2.740 0.00 0.00 +0.085 C ATOM 28 C LIG 1 7.473 -1.881 -4.220 0.00 0.00 +0.030 C ATOM 29 C LIG 1 7.888 -3.749 -2.561 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 11.517 0.301 -1.853 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 12.361 1.154 -1.105 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 13.040 4.889 -0.851 0.00 0.00 +0.128 C ATOM 33 N LIG 1 13.110 3.452 -0.733 0.00 0.00 -0.316 N ATOM 34 H LIG 1 14.028 3.035 -0.653 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 12.065 2.659 -1.185 0.00 0.00 +0.250 C ATOM 36 O LIG 1 11.002 3.126 -1.580 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 -2.303 -0.598 2.220 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 C LIG 1 -3.059 -0.225 0.921 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -2.482 0.967 0.152 0.00 0.00 +0.005 C ATOM 40 C LIG 1 -3.433 1.459 -0.949 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -4.283 0.317 -1.529 0.00 0.00 +0.002 C ATOM 42 C LIG 1 -4.897 0.659 -2.906 0.00 0.00 +0.113 C ATOM 43 N LIG 1 -6.149 0.147 -2.420 0.00 0.00 -0.328 N ATOM 44 C LIG 1 -5.757 0.270 -1.047 0.00 0.00 +0.113 C ATOM 45 C LIG 1 -3.553 -1.030 -1.470 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -3.270 -1.431 -0.016 0.00 0.00 +0.005 C BRANCH 43 47 ATOM 47 C LIG 1 -7.416 0.306 -3.015 0.00 0.00 +0.043 A ATOM 48 C LIG 1 -8.643 0.310 -2.352 0.00 0.00 +0.070 A ATOM 49 C LIG 1 -9.042 0.181 -0.934 0.00 0.00 +0.256 C ATOM 50 N LIG 1 -10.407 0.323 -0.877 0.00 0.00 -0.222 N ATOM 51 C LIG 1 -10.949 0.446 -2.118 0.00 0.00 +0.255 C ATOM 52 O LIG 1 -12.118 0.513 -2.445 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 -8.313 -0.004 0.022 0.00 0.00 -0.269 OA ATOM 54 C LIG 1 -9.835 0.471 -3.059 0.00 0.00 +0.051 A ATOM 55 C LIG 1 -9.899 0.625 -4.433 0.00 0.00 +0.014 A ATOM 56 C LIG 1 -8.696 0.611 -5.122 0.00 0.00 +0.003 A ATOM 57 C LIG 1 -7.481 0.453 -4.423 0.00 0.00 +0.024 A BRANCH 50 58 ATOM 58 C LIG 1 -11.165 0.141 0.351 0.00 0.00 +0.171 C ATOM 59 C LIG 1 -11.731 -1.282 0.408 0.00 0.00 +0.240 C ATOM 60 O LIG 1 -11.264 -2.232 -0.217 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 -12.785 -1.471 1.274 0.00 0.00 -0.255 N ATOM 62 H LIG 1 -13.150 -2.413 1.325 0.00 0.00 +0.158 HD ATOM 63 C LIG 1 -13.481 -0.516 1.976 0.00 0.00 +0.219 C ATOM 64 O LIG 1 -14.444 -0.820 2.674 0.00 0.00 -0.275 OA ATOM 65 C LIG 1 -12.966 0.902 1.886 0.00 0.00 +0.098 C ATOM 66 C LIG 1 -12.290 1.157 0.548 0.00 0.00 +0.041 C ENDBRANCH 50 58 ENDBRANCH 43 47 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11