REMARK Name = BDB038141 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.152 2.133 2.282 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -0.001 2.143 3.179 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -1.141 1.274 2.642 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -1.386 1.540 1.154 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.094 1.361 0.330 0.00 0.00 +0.024 C ATOM 6 C LIG 1 1.164 1.179 1.183 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.691 2.330 2.885 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.745 3.136 4.015 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 6.216 3.607 4.771 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.540 3.564 4.511 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.354 3.244 3.963 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.365 2.460 2.871 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.506 2.001 2.329 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.905 1.819 2.355 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.635 2.521 2.430 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 9.469 -1.079 -1.686 0.00 0.00 +0.186 A ATOM 17 C LIG 1 8.433 -2.052 -2.204 0.00 0.00 +0.293 A ATOM 18 O LIG 1 8.763 -2.884 -3.053 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 7.144 -1.978 -1.677 0.00 0.00 -0.308 N ATOM 20 C LIG 1 6.144 -2.910 -2.176 0.00 0.00 +0.152 C ATOM 21 C LIG 1 6.791 -1.034 -0.671 0.00 0.00 +0.052 A ATOM 22 C LIG 1 7.761 -0.144 -0.203 0.00 0.00 +0.004 A ATOM 23 C LIG 1 7.437 0.801 0.786 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.144 0.892 1.323 0.00 0.00 +0.033 A ATOM 25 C LIG 1 5.197 -0.030 0.875 0.00 0.00 +0.025 A ATOM 26 C LIG 1 5.507 -0.971 -0.117 0.00 0.00 +0.028 A ATOM 27 C LIG 1 9.119 -0.196 -0.737 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 10.723 -1.200 -2.252 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 11.834 -0.566 -1.652 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 13.668 2.760 -1.840 0.00 0.00 +0.128 C ATOM 31 N LIG 1 13.277 1.401 -1.554 0.00 0.00 -0.316 N ATOM 32 H LIG 1 14.013 0.730 -1.379 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 12.037 0.927 -1.952 0.00 0.00 +0.250 C ATOM 34 O LIG 1 11.182 1.647 -2.458 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 -2.571 0.738 0.572 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 -2.338 -0.724 0.608 0.00 0.00 -0.294 NA ATOM 37 C LIG 1 -2.610 -1.333 -0.729 0.00 0.00 +0.071 C ATOM 38 C LIG 1 -1.764 -2.594 -0.953 0.00 0.00 +0.026 C ATOM 39 C LIG 1 -4.108 -1.601 -1.039 0.00 0.00 +0.123 C ATOM 40 N LIG 1 -4.737 -2.365 0.060 0.00 0.00 -0.325 N ATOM 41 C LIG 1 -4.629 -1.648 1.348 0.00 0.00 +0.123 C ATOM 42 C LIG 1 -3.141 -1.359 1.699 0.00 0.00 +0.071 C ATOM 43 C LIG 1 -2.451 -2.615 2.247 0.00 0.00 +0.026 C BRANCH 40 44 ATOM 44 C LIG 1 -6.058 -2.755 -0.256 0.00 0.00 +0.066 A ATOM 45 C LIG 1 -7.144 -1.869 -0.386 0.00 0.00 +0.156 A ATOM 46 F LIG 1 -6.931 -0.553 -0.201 0.00 0.00 -0.203 F ATOM 47 C LIG 1 -8.426 -2.327 -0.709 0.00 0.00 +0.074 A ATOM 48 C LIG 1 -8.626 -3.698 -0.917 0.00 0.00 +0.016 A ATOM 49 C LIG 1 -7.562 -4.592 -0.796 0.00 0.00 +0.003 A ATOM 50 C LIG 1 -6.290 -4.122 -0.468 0.00 0.00 +0.026 A BRANCH 47 51 ATOM 51 C LIG 1 -9.597 -1.415 -0.853 0.00 0.00 +0.247 C ATOM 52 N LIG 1 -9.421 -0.092 -0.510 0.00 0.00 -0.300 N ATOM 53 H LIG 1 -8.582 0.145 0.012 0.00 0.00 +0.150 HD ATOM 54 O LIG 1 -10.673 -1.851 -1.249 0.00 0.00 -0.270 OA BRANCH 52 55 ATOM 55 C LIG 1 -10.544 0.835 -0.430 0.00 0.00 +0.160 C ATOM 56 C LIG 1 -10.062 2.082 0.320 0.00 0.00 +0.240 C ATOM 57 O LIG 1 -9.723 2.051 1.503 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 -9.854 3.214 -0.430 0.00 0.00 -0.255 N ATOM 59 H LIG 1 -9.438 3.985 0.074 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 -9.633 3.243 -1.783 0.00 0.00 +0.219 C ATOM 61 O LIG 1 -9.014 4.169 -2.299 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 -10.106 2.049 -2.577 0.00 0.00 +0.098 C ATOM 63 C LIG 1 -11.113 1.220 -1.795 0.00 0.00 +0.041 C ENDBRANCH 52 55 ENDBRANCH 47 51 ENDBRANCH 40 44 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 11