REMARK Name = BDB038238 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.860 2.621 1.882 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -1.910 1.325 1.213 0.00 0.00 +0.110 C ATOM 3 C LIG 1 -0.512 0.724 1.119 0.00 0.00 +0.050 C ATOM 4 C LIG 1 0.431 1.649 0.341 0.00 0.00 +0.122 C ATOM 5 C LIG 1 0.182 3.135 0.648 0.00 0.00 +0.050 C ATOM 6 C LIG 1 -0.580 3.317 1.958 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -5.340 3.465 1.604 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -5.348 4.796 2.003 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -6.778 5.750 2.086 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -4.135 5.329 2.357 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -2.982 4.636 2.324 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -3.032 3.357 1.920 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -4.186 2.762 1.561 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -6.566 2.879 1.189 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -7.337 3.277 1.718 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -10.437 -1.492 -0.588 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -9.425 -2.484 -1.107 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -9.839 -3.567 -1.533 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -8.062 -2.142 -1.073 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -7.631 -0.890 -0.519 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -8.588 -0.012 0.004 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -8.207 1.220 0.573 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -6.867 1.613 0.656 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -5.925 0.757 0.097 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -6.296 -0.475 -0.468 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -10.007 -0.341 -0.053 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -7.125 -3.139 -1.634 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -6.175 -3.752 -0.601 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -6.437 -2.681 -2.924 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -11.758 -1.878 -0.718 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -12.798 -1.073 -0.198 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -14.881 1.948 -1.214 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -14.395 0.728 -0.619 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -14.888 0.349 0.179 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -13.174 0.190 -0.990 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -12.459 0.701 -1.844 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 O LIG 1 1.774 1.290 0.695 0.00 0.00 -0.372 OA BRANCH 37 38 ATOM 38 C LIG 1 2.736 1.630 -0.309 0.00 0.00 +0.134 C ATOM 39 C LIG 1 2.863 0.522 -1.363 0.00 0.00 +0.116 C ATOM 40 N LIG 1 4.310 0.313 -1.507 0.00 0.00 -0.297 NA ATOM 41 C LIG 1 4.612 -0.976 -2.120 0.00 0.00 +0.105 C ATOM 42 C LIG 1 4.843 0.443 -0.135 0.00 0.00 +0.096 C ATOM 43 C LIG 1 4.118 1.703 0.340 0.00 0.00 +0.055 C BRANCH 42 44 ATOM 44 C LIG 1 6.369 0.619 -0.045 0.00 0.00 +0.248 C BRANCH 44 45 ATOM 45 O LIG 1 7.022 -0.658 -0.116 0.00 0.00 -0.490 OA BRANCH 45 46 ATOM 46 C LIG 1 7.798 -0.937 0.967 0.00 0.00 +0.133 A ATOM 47 C LIG 1 9.138 -1.228 0.803 0.00 0.00 +0.091 A ATOM 48 C LIG 1 9.992 -1.264 -0.388 0.00 0.00 +0.258 C ATOM 49 N LIG 1 11.262 -1.544 0.047 0.00 0.00 -0.222 N ATOM 50 C LIG 1 11.294 -1.765 1.395 0.00 0.00 +0.255 C ATOM 51 O LIG 1 12.230 -2.087 2.101 0.00 0.00 -0.270 OA ATOM 52 O LIG 1 9.628 -1.075 -1.533 0.00 0.00 -0.269 OA ATOM 53 C LIG 1 9.938 -1.541 1.888 0.00 0.00 +0.053 A ATOM 54 C LIG 1 9.449 -1.601 3.180 0.00 0.00 +0.014 A ATOM 55 C LIG 1 8.090 -1.336 3.361 0.00 0.00 +0.004 A ATOM 56 C LIG 1 7.269 -1.011 2.262 0.00 0.00 +0.046 A BRANCH 49 57 ATOM 57 C LIG 1 12.372 -1.776 -0.866 0.00 0.00 +0.171 C ATOM 58 C LIG 1 12.570 -3.284 -1.060 0.00 0.00 +0.240 C ATOM 59 O LIG 1 11.711 -4.128 -0.815 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 13.786 -3.659 -1.590 0.00 0.00 -0.255 N ATOM 61 H LIG 1 13.919 -4.652 -1.716 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 14.910 -2.884 -1.734 0.00 0.00 +0.219 C ATOM 63 O LIG 1 15.979 -3.377 -2.085 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 14.747 -1.401 -1.489 0.00 0.00 +0.098 C ATOM 65 C LIG 1 13.687 -1.134 -0.430 0.00 0.00 +0.041 C ENDBRANCH 49 57 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 42 44 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 13