REMARK Name = BDB038139 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.310 -1.838 1.211 0.00 0.00 -0.297 N ATOM 2 C LIG 1 3.378 -0.598 0.429 0.00 0.00 +0.123 C ATOM 3 C LIG 1 2.050 0.184 0.550 0.00 0.00 +0.103 C ATOM 4 N LIG 1 0.843 -0.561 0.100 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 1.088 -2.024 0.120 0.00 0.00 +0.103 C ATOM 6 C LIG 1 2.007 -2.511 1.262 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 6.009 -1.331 3.519 0.00 0.00 +0.147 A ATOM 8 C LIG 1 5.738 -2.277 4.497 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 6.709 -2.494 5.898 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 4.617 -3.043 4.300 0.00 0.00 +0.137 A ATOM 11 N LIG 1 3.804 -2.911 3.235 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 4.117 -1.975 2.323 0.00 0.00 +0.220 A ATOM 13 N LIG 1 5.201 -1.192 2.446 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 7.178 -0.533 3.643 0.00 0.00 -0.298 N ATOM 15 H LIG 1 7.317 -0.266 4.613 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 8.556 1.880 -1.856 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.482 2.960 -1.345 0.00 0.00 +0.293 A ATOM 18 O LIG 1 10.028 3.708 -2.159 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 9.687 3.053 0.029 0.00 0.00 -0.308 N ATOM 20 C LIG 1 10.569 4.100 0.524 0.00 0.00 +0.152 C ATOM 21 C LIG 1 9.064 2.160 0.948 0.00 0.00 +0.052 A ATOM 22 C LIG 1 8.226 1.154 0.456 0.00 0.00 +0.004 A ATOM 23 C LIG 1 7.598 0.260 1.341 0.00 0.00 +0.033 A ATOM 24 C LIG 1 7.765 0.361 2.726 0.00 0.00 +0.033 A ATOM 25 C LIG 1 8.632 1.351 3.203 0.00 0.00 +0.025 A ATOM 26 C LIG 1 9.266 2.244 2.330 0.00 0.00 +0.028 A ATOM 27 C LIG 1 7.995 1.030 -0.981 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 8.382 1.863 -3.227 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 7.678 0.788 -3.834 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 10.760 -1.419 -4.045 0.00 0.00 +0.128 C ATOM 31 N LIG 1 9.834 -0.318 -4.103 0.00 0.00 -0.316 N ATOM 32 H LIG 1 10.188 0.624 -3.963 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 8.484 -0.509 -3.887 0.00 0.00 +0.250 C ATOM 34 O LIG 1 7.958 -1.613 -3.777 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 -0.343 -0.205 0.901 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 C LIG 1 -0.820 1.255 0.684 0.00 0.00 +0.006 C ATOM 37 C LIG 1 -1.890 1.636 1.714 0.00 0.00 +0.024 C ATOM 38 C LIG 1 -3.180 0.835 1.534 0.00 0.00 +0.105 C ATOM 39 N LIG 1 -3.522 0.662 0.110 0.00 0.00 -0.330 N ATOM 40 C LIG 1 -2.885 1.590 -0.827 0.00 0.00 +0.105 C ATOM 41 C LIG 1 -1.358 1.471 -0.746 0.00 0.00 +0.024 C BRANCH 39 42 ATOM 42 C LIG 1 -4.838 0.229 -0.118 0.00 0.00 +0.037 A ATOM 43 C LIG 1 -5.722 0.885 -0.995 0.00 0.00 +0.069 A ATOM 44 C LIG 1 -7.042 0.444 -1.194 0.00 0.00 +0.137 A ATOM 45 C LIG 1 -7.497 -0.685 -0.494 0.00 0.00 +0.120 A ATOM 46 C LIG 1 -6.623 -1.374 0.349 0.00 0.00 +0.137 A ATOM 47 C LIG 1 -5.319 -0.911 0.543 0.00 0.00 +0.069 A BRANCH 45 48 ATOM 48 C LIG 1 -8.880 -1.190 -0.658 0.00 0.00 +0.252 C ATOM 49 N LIG 1 -9.879 -0.292 -0.355 0.00 0.00 -0.300 N ATOM 50 H LIG 1 -9.624 0.617 0.024 0.00 0.00 +0.150 HD ATOM 51 O LIG 1 -9.092 -2.342 -1.018 0.00 0.00 -0.270 OA BRANCH 49 52 ATOM 52 C LIG 1 -11.267 -0.700 -0.268 0.00 0.00 +0.160 C ATOM 53 C LIG 1 -12.074 0.389 0.447 0.00 0.00 +0.240 C ATOM 54 O LIG 1 -11.561 1.267 1.141 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 -13.440 0.319 0.296 0.00 0.00 -0.255 N ATOM 56 H LIG 1 -13.975 1.029 0.774 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 -14.127 -0.400 -0.650 0.00 0.00 +0.219 C ATOM 58 O LIG 1 -15.340 -0.258 -0.799 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 -13.332 -1.402 -1.453 0.00 0.00 +0.098 C ATOM 60 C LIG 1 -11.892 -0.948 -1.637 0.00 0.00 +0.041 C ENDBRANCH 49 52 ENDBRANCH 45 48 BRANCH 44 61 ATOM 61 O LIG 1 -7.939 1.066 -2.025 0.00 0.00 -0.494 OA ATOM 62 C LIG 1 -7.413 1.952 -3.005 0.00 0.00 +0.277 C ENDBRANCH 44 61 BRANCH 46 63 ATOM 63 O LIG 1 -7.054 -2.451 1.082 0.00 0.00 -0.494 OA ATOM 64 C LIG 1 -6.537 -3.668 0.530 0.00 0.00 +0.277 C ENDBRANCH 46 63 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 13