REMARK Name = BDB038017 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.432 0.767 -0.266 0.00 0.00 -0.300 N ATOM 2 C LIG 1 2.149 -0.482 -0.471 0.00 0.00 +0.108 C ATOM 3 C LIG 1 1.223 -1.671 -0.182 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.240 -1.461 -0.628 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.324 -0.307 -1.636 0.00 0.00 +0.024 C ATOM 6 C LIG 1 0.223 1.000 -1.060 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.257 2.885 0.437 0.00 0.00 +0.147 A ATOM 8 C LIG 1 3.674 4.144 0.462 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 4.554 5.587 0.783 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 2.324 4.189 0.226 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.575 3.098 -0.022 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.195 1.907 -0.035 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.515 1.784 0.188 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.660 2.777 0.633 0.00 0.00 -0.298 N ATOM 15 H LIG 1 5.964 3.437 1.342 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 10.908 -0.232 1.489 0.00 0.00 +0.026 A ATOM 17 C LIG 1 10.586 -1.455 0.690 0.00 0.00 +0.255 A ATOM 18 O LIG 1 11.433 -2.347 0.607 0.00 0.00 -0.267 OA ATOM 19 N LIG 1 9.339 -1.514 0.079 0.00 0.00 -0.311 N ATOM 20 C LIG 1 9.012 -2.692 -0.709 0.00 0.00 +0.152 C ATOM 21 C LIG 1 8.387 -0.457 0.198 0.00 0.00 +0.052 A ATOM 22 C LIG 1 8.708 0.669 0.965 0.00 0.00 +0.001 A ATOM 23 C LIG 1 7.786 1.720 1.104 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.521 1.671 0.500 0.00 0.00 +0.033 A ATOM 25 C LIG 1 6.229 0.560 -0.292 0.00 0.00 +0.025 A ATOM 26 C LIG 1 7.140 -0.496 -0.435 0.00 0.00 +0.028 A ATOM 27 C LIG 1 10.011 0.756 1.616 0.00 0.00 +0.019 A BRANCH 16 28 ATOM 28 C LIG 1 12.262 -0.197 2.136 0.00 0.00 +0.136 C BRANCH 28 32 ATOM 29 C LIG 1 14.814 -0.887 -0.576 0.00 0.00 +0.128 C ATOM 30 N LIG 1 13.891 -1.017 0.522 0.00 0.00 -0.318 N ATOM 31 H LIG 1 13.315 -1.861 0.552 0.00 0.00 +0.148 HD ATOM 32 C LIG 1 13.322 0.106 1.089 0.00 0.00 +0.217 C ATOM 33 O LIG 1 13.627 1.254 0.778 0.00 0.00 -0.275 OA ENDBRANCH 28 32 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 34 ATOM 34 C LIG 1 -1.150 -1.242 0.607 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 -2.554 -0.992 0.255 0.00 0.00 -0.299 NA ATOM 36 C LIG 1 -3.246 -2.176 -0.302 0.00 0.00 +0.103 C ATOM 37 C LIG 1 -4.532 -2.612 0.440 0.00 0.00 +0.120 C ATOM 38 N LIG 1 -5.454 -1.484 0.661 0.00 0.00 -0.327 N ATOM 39 C LIG 1 -4.800 -0.217 1.072 0.00 0.00 +0.120 C ATOM 40 C LIG 1 -3.298 -0.412 1.390 0.00 0.00 +0.103 C BRANCH 38 41 ATOM 41 C LIG 1 -6.615 -1.330 -0.099 0.00 0.00 +0.031 A ATOM 42 C LIG 1 -7.654 -0.514 0.390 0.00 0.00 +0.037 A ATOM 43 C LIG 1 -8.807 -0.379 -0.361 0.00 0.00 +0.051 A ATOM 44 C LIG 1 -10.029 0.374 -0.093 0.00 0.00 +0.255 C ATOM 45 N LIG 1 -10.858 0.173 -1.163 0.00 0.00 -0.222 N ATOM 46 C LIG 1 -10.294 -0.672 -2.079 0.00 0.00 +0.254 C ATOM 47 O LIG 1 -10.769 -1.113 -3.108 0.00 0.00 -0.270 OA ATOM 48 O LIG 1 -10.221 1.045 0.902 0.00 0.00 -0.270 OA ATOM 49 C LIG 1 -8.968 -1.016 -1.572 0.00 0.00 +0.050 A ATOM 50 C LIG 1 -7.986 -1.824 -2.099 0.00 0.00 +0.015 A ATOM 51 C LIG 1 -6.810 -1.974 -1.349 0.00 0.00 +0.024 A BRANCH 45 52 ATOM 52 C LIG 1 -12.203 0.713 -1.299 0.00 0.00 +0.171 C ATOM 53 C LIG 1 -12.162 2.237 -1.198 0.00 0.00 +0.240 C ATOM 54 O LIG 1 -11.467 2.933 -1.938 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 -12.904 2.811 -0.195 0.00 0.00 -0.255 N ATOM 56 H LIG 1 -12.842 3.819 -0.136 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 -13.380 2.202 0.937 0.00 0.00 +0.219 C ATOM 58 O LIG 1 -13.799 2.870 1.879 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 -13.313 0.694 0.992 0.00 0.00 +0.098 C ATOM 60 C LIG 1 -13.250 0.071 -0.391 0.00 0.00 +0.041 C ENDBRANCH 45 52 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 9