REMARK Name = BDB038008 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.852 -0.920 3.359 0.00 0.00 -0.297 N ATOM 2 C LIG 1 2.324 -1.817 2.289 0.00 0.00 +0.123 C ATOM 3 C LIG 1 1.625 -1.487 0.945 0.00 0.00 +0.103 C ATOM 4 N LIG 1 0.151 -1.515 1.064 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 -0.308 -0.629 2.156 0.00 0.00 +0.103 C ATOM 6 C LIG 1 0.386 -0.953 3.503 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.247 1.718 2.866 0.00 0.00 +0.147 A ATOM 8 C LIG 1 3.583 2.822 3.378 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 4.256 4.404 3.402 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 2.322 2.592 3.866 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.730 1.383 3.861 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.422 0.351 3.353 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.663 0.501 2.858 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.572 1.874 2.380 0.00 0.00 -0.298 N ATOM 15 H LIG 1 5.661 2.748 1.872 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 10.626 -0.083 -0.464 0.00 0.00 +0.186 A ATOM 17 C LIG 1 10.601 -1.506 0.044 0.00 0.00 +0.293 A ATOM 18 O LIG 1 11.496 -2.277 -0.308 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 9.561 -1.878 0.892 0.00 0.00 -0.308 N ATOM 20 C LIG 1 9.538 -3.243 1.394 0.00 0.00 +0.152 C ATOM 21 C LIG 1 8.539 -0.965 1.280 0.00 0.00 +0.052 A ATOM 22 C LIG 1 8.574 0.347 0.794 0.00 0.00 +0.004 A ATOM 23 C LIG 1 7.576 1.267 1.162 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.517 0.901 2.004 0.00 0.00 +0.033 A ATOM 25 C LIG 1 6.509 -0.403 2.504 0.00 0.00 +0.025 A ATOM 26 C LIG 1 7.498 -1.327 2.142 0.00 0.00 +0.028 A ATOM 27 C LIG 1 9.655 0.767 -0.095 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 11.690 0.218 -1.291 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 11.799 1.532 -1.823 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 14.936 0.417 -3.670 0.00 0.00 +0.128 C ATOM 31 N LIG 1 13.682 0.469 -2.967 0.00 0.00 -0.316 N ATOM 32 H LIG 1 13.384 -0.338 -2.422 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 13.049 1.662 -2.693 0.00 0.00 +0.250 C ATOM 34 O LIG 1 13.431 2.749 -3.120 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 -0.555 -1.291 -0.205 0.00 0.00 +0.086 C BRANCH 35 36 ATOM 36 C LIG 1 -0.374 0.080 -0.867 0.00 0.00 +0.031 C BRANCH 36 37 ATOM 37 C LIG 1 -1.033 0.208 -2.253 0.00 0.00 +0.086 C BRANCH 37 38 ATOM 38 N LIG 1 -2.492 0.199 -2.385 0.00 0.00 -0.299 NA ATOM 39 C LIG 1 -3.209 0.955 -1.345 0.00 0.00 +0.103 C ATOM 40 C LIG 1 -4.732 1.038 -1.607 0.00 0.00 +0.120 C ATOM 41 N LIG 1 -5.307 -0.318 -1.788 0.00 0.00 -0.327 N ATOM 42 C LIG 1 -4.602 -1.082 -2.841 0.00 0.00 +0.120 C ATOM 43 C LIG 1 -3.082 -1.140 -2.551 0.00 0.00 +0.103 C BRANCH 41 44 ATOM 44 C LIG 1 -6.709 -0.362 -1.751 0.00 0.00 +0.031 A ATOM 45 C LIG 1 -7.375 0.061 -0.584 0.00 0.00 +0.037 A ATOM 46 C LIG 1 -8.755 -0.004 -0.543 0.00 0.00 +0.051 A ATOM 47 C LIG 1 -9.688 0.361 0.519 0.00 0.00 +0.255 C ATOM 48 N LIG 1 -10.947 0.101 0.044 0.00 0.00 -0.222 N ATOM 49 C LIG 1 -10.904 -0.420 -1.218 0.00 0.00 +0.254 C ATOM 50 O LIG 1 -11.820 -0.802 -1.919 0.00 0.00 -0.270 OA ATOM 51 O LIG 1 -9.356 0.829 1.591 0.00 0.00 -0.270 OA ATOM 52 C LIG 1 -9.496 -0.477 -1.603 0.00 0.00 +0.050 A ATOM 53 C LIG 1 -8.898 -0.914 -2.763 0.00 0.00 +0.015 A ATOM 54 C LIG 1 -7.497 -0.854 -2.825 0.00 0.00 +0.024 A BRANCH 48 55 ATOM 55 C LIG 1 -12.151 0.272 0.845 0.00 0.00 +0.171 C ATOM 56 C LIG 1 -12.727 -1.106 1.177 0.00 0.00 +0.240 C ATOM 57 O LIG 1 -12.033 -2.053 1.543 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 -14.085 -1.248 1.051 0.00 0.00 -0.255 N ATOM 59 H LIG 1 -14.445 -2.155 1.316 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 -14.863 -0.603 0.127 0.00 0.00 +0.219 C ATOM 61 O LIG 1 -15.972 -1.040 -0.172 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 -14.264 0.601 -0.556 0.00 0.00 +0.098 C ATOM 63 C LIG 1 -13.174 1.254 0.275 0.00 0.00 +0.041 C ENDBRANCH 48 55 ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 12