REMARK Name = BDB037935 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.295 -1.879 2.739 0.00 0.00 -0.297 N ATOM 2 C LIG 1 2.254 -1.217 1.427 0.00 0.00 +0.123 C ATOM 3 C LIG 1 1.097 -1.772 0.563 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.219 -1.721 1.243 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 -0.106 -2.453 2.529 0.00 0.00 +0.103 C ATOM 6 C LIG 1 1.007 -1.901 3.445 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.574 -0.739 3.685 0.00 0.00 +0.147 A ATOM 8 C LIG 1 5.545 -0.866 5.066 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 6.883 -0.500 6.080 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 4.369 -1.328 5.602 0.00 0.00 +0.137 A ATOM 11 N LIG 1 3.290 -1.652 4.864 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 3.378 -1.504 3.533 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.494 -1.048 2.937 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.755 -0.251 3.063 0.00 0.00 -0.298 N ATOM 15 H LIG 1 7.571 -0.662 3.506 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 10.171 0.466 -1.968 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.087 1.027 -2.861 0.00 0.00 +0.293 A ATOM 18 O LIG 1 9.370 1.339 -4.020 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 7.807 1.167 -2.329 0.00 0.00 -0.308 N ATOM 20 C LIG 1 6.759 1.696 -3.189 0.00 0.00 +0.152 C ATOM 21 C LIG 1 7.505 0.815 -0.982 0.00 0.00 +0.052 A ATOM 22 C LIG 1 8.522 0.310 -0.166 0.00 0.00 +0.004 A ATOM 23 C LIG 1 8.255 -0.037 1.169 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.969 0.084 1.712 0.00 0.00 +0.033 A ATOM 25 C LIG 1 5.967 0.608 0.894 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.225 0.964 -0.436 0.00 0.00 +0.028 A ATOM 27 C LIG 1 9.871 0.140 -0.701 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 11.414 0.341 -2.564 0.00 0.00 -0.479 OA BRANCH 28 29 ATOM 29 C LIG 1 12.499 -0.187 -1.824 0.00 0.00 +0.303 C BRANCH 29 31 ATOM 30 C LIG 1 13.588 2.103 -1.339 0.00 0.00 +0.089 C ATOM 31 C LIG 1 13.078 0.789 -0.810 0.00 0.00 +0.167 C ATOM 32 O LIG 1 13.170 0.496 0.383 0.00 0.00 -0.294 OA ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 33 ATOM 33 C LIG 1 -1.284 -2.317 0.418 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 C LIG 1 -1.730 -1.419 -0.759 0.00 0.00 +0.006 C ATOM 35 C LIG 1 -2.834 -2.113 -1.577 0.00 0.00 +0.024 C ATOM 36 C LIG 1 -4.232 -1.714 -1.112 0.00 0.00 +0.105 C ATOM 37 N LIG 1 -4.426 -0.268 -1.262 0.00 0.00 -0.330 N ATOM 38 C LIG 1 -3.242 0.596 -1.167 0.00 0.00 +0.105 C ATOM 39 C LIG 1 -2.189 -0.036 -0.260 0.00 0.00 +0.024 C BRANCH 37 40 ATOM 40 C LIG 1 -5.705 0.275 -1.320 0.00 0.00 +0.030 A ATOM 41 C LIG 1 -6.829 -0.444 -0.872 0.00 0.00 +0.037 A ATOM 42 C LIG 1 -8.079 0.143 -0.957 0.00 0.00 +0.051 A ATOM 43 C LIG 1 -9.388 -0.367 -0.561 0.00 0.00 +0.255 C ATOM 44 N LIG 1 -10.302 0.598 -0.889 0.00 0.00 -0.222 N ATOM 45 C LIG 1 -9.691 1.711 -1.399 0.00 0.00 +0.254 C ATOM 46 O LIG 1 -10.182 2.774 -1.726 0.00 0.00 -0.270 OA ATOM 47 O LIG 1 -9.576 -1.454 -0.048 0.00 0.00 -0.270 OA ATOM 48 C LIG 1 -8.263 1.409 -1.468 0.00 0.00 +0.050 A ATOM 49 C LIG 1 -7.204 2.158 -1.925 0.00 0.00 +0.015 A ATOM 50 C LIG 1 -5.929 1.577 -1.848 0.00 0.00 +0.024 A BRANCH 44 51 ATOM 51 C LIG 1 -11.707 0.507 -0.522 0.00 0.00 +0.171 C ATOM 52 C LIG 1 -11.950 1.312 0.759 0.00 0.00 +0.240 C ATOM 53 O LIG 1 -11.071 1.588 1.573 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 -13.259 1.667 0.999 0.00 0.00 -0.255 N ATOM 55 H LIG 1 -13.425 2.186 1.851 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 -14.339 1.524 0.163 0.00 0.00 +0.219 C ATOM 57 O LIG 1 -15.448 1.940 0.484 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 -14.101 0.774 -1.128 0.00 0.00 +0.098 C ATOM 59 C LIG 1 -12.671 0.956 -1.617 0.00 0.00 +0.041 C ENDBRANCH 44 51 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 10