REMARK Name = BDB038103 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.664 -2.977 -2.778 0.00 0.00 -0.300 N ATOM 2 C LIG 1 1.222 -3.000 -3.042 0.00 0.00 +0.108 C ATOM 3 C LIG 1 0.530 -1.755 -2.466 0.00 0.00 +0.025 C ATOM 4 C LIG 1 1.206 -1.306 -1.160 0.00 0.00 +0.018 C ATOM 5 C LIG 1 2.676 -0.928 -1.421 0.00 0.00 +0.025 C ATOM 6 C LIG 1 3.274 -1.665 -2.625 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.913 -4.890 -0.724 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.271 -6.120 -0.659 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 4.899 -7.470 0.203 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.093 -6.223 -1.351 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.553 -5.209 -2.053 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 3.205 -4.036 -2.065 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.374 -3.864 -1.419 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.127 -4.719 -0.001 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.665 -5.581 -0.026 0.00 0.00 +0.154 HD BRANCH 14 20 ATOM 16 N LIG 1 9.484 -0.197 0.767 0.00 0.00 -0.305 N ATOM 17 C LIG 1 8.652 -1.345 0.600 0.00 0.00 +0.052 A ATOM 18 C LIG 1 7.314 -1.165 0.232 0.00 0.00 +0.004 A ATOM 19 C LIG 1 6.472 -2.274 0.036 0.00 0.00 +0.033 A ATOM 20 C LIG 1 6.940 -3.582 0.165 0.00 0.00 +0.033 A ATOM 21 C LIG 1 8.265 -3.750 0.582 0.00 0.00 +0.025 A ATOM 22 C LIG 1 6.776 0.180 0.051 0.00 0.00 +0.061 A ATOM 23 C LIG 1 7.541 1.269 0.226 0.00 0.00 +0.186 A ATOM 24 C LIG 1 9.112 -2.653 0.790 0.00 0.00 +0.028 A ATOM 25 C LIG 1 8.989 1.099 0.620 0.00 0.00 +0.294 A ATOM 26 O LIG 1 9.680 2.106 0.795 0.00 0.00 -0.264 OA BRANCH 16 28 ATOM 27 C LIG 1 11.070 -0.391 2.658 0.00 0.00 +0.027 C ATOM 28 C LIG 1 10.890 -0.334 1.148 0.00 0.00 +0.122 C ENDBRANCH 16 28 BRANCH 23 29 ATOM 29 O LIG 1 7.127 2.578 0.074 0.00 0.00 -0.477 OA BRANCH 29 30 ATOM 30 C LIG 1 5.769 2.829 -0.261 0.00 0.00 +0.324 C BRANCH 30 31 ATOM 31 C LIG 1 5.507 4.329 -0.403 0.00 0.00 +0.250 C ATOM 32 N LIG 1 6.563 5.134 -0.039 0.00 0.00 -0.316 N ATOM 33 H LIG 1 7.453 4.673 0.133 0.00 0.00 +0.148 HD ATOM 34 C LIG 1 6.530 6.562 -0.212 0.00 0.00 +0.128 C ATOM 35 O LIG 1 4.426 4.761 -0.798 0.00 0.00 -0.272 OA ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 14 20 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 36 ATOM 36 C LIG 1 0.443 -0.163 -0.487 0.00 0.00 +0.163 C BRANCH 36 37 ATOM 37 O LIG 1 -0.773 -0.694 0.038 0.00 0.00 -0.376 OA BRANCH 37 38 ATOM 38 C LIG 1 -1.598 0.287 0.683 0.00 0.00 +0.121 C ATOM 39 C LIG 1 -2.411 1.045 -0.370 0.00 0.00 +0.050 C ATOM 40 C LIG 1 -3.779 1.468 0.155 0.00 0.00 +0.107 C ATOM 41 N LIG 1 -4.545 0.294 0.589 0.00 0.00 -0.330 N ATOM 42 C LIG 1 -3.799 -0.884 1.048 0.00 0.00 +0.107 C ATOM 43 C LIG 1 -2.485 -0.451 1.687 0.00 0.00 +0.050 C BRANCH 41 44 ATOM 44 C LIG 1 -5.930 0.269 0.491 0.00 0.00 +0.030 A ATOM 45 C LIG 1 -6.685 1.454 0.523 0.00 0.00 +0.037 A ATOM 46 C LIG 1 -8.062 1.372 0.411 0.00 0.00 +0.051 A ATOM 47 C LIG 1 -9.077 2.424 0.397 0.00 0.00 +0.255 C ATOM 48 N LIG 1 -10.283 1.805 0.209 0.00 0.00 -0.222 N ATOM 49 C LIG 1 -10.146 0.445 0.165 0.00 0.00 +0.254 C ATOM 50 O LIG 1 -11.006 -0.408 0.064 0.00 0.00 -0.270 OA ATOM 51 O LIG 1 -8.840 3.612 0.511 0.00 0.00 -0.270 OA ATOM 52 C LIG 1 -8.716 0.167 0.271 0.00 0.00 +0.050 A ATOM 53 C LIG 1 -8.033 -1.025 0.241 0.00 0.00 +0.015 A ATOM 54 C LIG 1 -6.637 -0.959 0.353 0.00 0.00 +0.024 A BRANCH 48 55 ATOM 55 C LIG 1 -11.556 2.512 0.225 0.00 0.00 +0.171 C ATOM 56 C LIG 1 -12.227 2.325 1.590 0.00 0.00 +0.240 C ATOM 57 O LIG 1 -11.615 2.066 2.626 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 -13.585 2.543 1.625 0.00 0.00 -0.255 N ATOM 59 H LIG 1 -14.031 2.401 2.522 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 -14.436 2.708 0.560 0.00 0.00 +0.219 C ATOM 61 O LIG 1 -15.653 2.737 0.718 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 -13.792 2.902 -0.792 0.00 0.00 +0.098 C ATOM 63 C LIG 1 -12.503 2.103 -0.900 0.00 0.00 +0.041 C ENDBRANCH 48 55 ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 12