REMARK Name = BDB029194 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.707 1.561 0.972 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.123 0.372 1.506 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.315 0.026 0.909 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -3.936 -1.225 1.293 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -3.214 -1.912 2.277 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -2.010 -1.435 2.777 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -3.741 -3.180 2.733 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -4.975 -1.641 0.792 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.648 1.050 -0.017 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -1.429 -0.325 2.432 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.626 1.984 0.040 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.802 1.195 -0.884 0.00 0.00 -0.012 A ATOM 13 C LIG 1 -6.096 1.148 -0.348 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -7.219 1.299 -1.176 0.00 0.00 +0.081 A ATOM 15 C LIG 1 -7.043 1.454 -2.556 0.00 0.00 +0.164 A ATOM 16 C LIG 1 -5.752 1.510 -3.080 0.00 0.00 +0.166 A ATOM 17 F LIG 1 -5.566 1.670 -4.399 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -4.635 1.388 -2.259 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 -8.556 1.294 -0.530 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -8.765 0.737 0.538 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -9.555 1.983 -1.168 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -10.393 2.106 -0.610 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -9.312 2.766 -1.768 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -8.091 1.535 -3.437 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 -8.880 1.149 -3.011 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -0.482 2.260 1.332 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 0.713 0.588 -0.048 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -0.220 0.259 -0.282 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 0.819 1.607 0.878 0.00 0.00 +0.237 C ATOM 30 O LIG 1 1.885 2.045 1.316 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 4.069 -0.731 -1.055 0.00 0.00 +0.123 A ATOM 32 N LIG 1 3.717 -1.759 -1.860 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 2.400 -1.995 -2.047 0.00 0.00 +0.134 A ATOM 34 C LIG 1 1.393 -1.246 -1.467 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -0.258 -1.650 -1.775 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 1.750 -0.177 -0.639 0.00 0.00 +0.057 A ATOM 37 C LIG 1 3.109 0.078 -0.443 0.00 0.00 +0.068 A BRANCH 31 40 ATOM 38 C LIG 1 7.390 -0.474 -0.250 0.00 0.00 +0.091 C ATOM 39 C LIG 1 6.481 -1.442 -1.044 0.00 0.00 +0.127 C ATOM 40 N LIG 1 5.438 -0.466 -0.867 0.00 0.00 -0.312 N ATOM 41 C LIG 1 6.053 0.045 0.330 0.00 0.00 +0.127 C BRANCH 38 43 ATOM 42 C LIG 1 8.765 -0.217 1.701 0.00 0.00 +0.105 C ATOM 43 N LIG 1 8.168 -1.196 0.785 0.00 0.00 -0.302 NA ATOM 44 C LIG 1 9.234 -1.963 0.134 0.00 0.00 +0.105 C ENDBRANCH 38 43 ENDBRANCH 31 40 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 8