REMARK Name = BDB055209 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.139 0.015 -0.826 0.00 0.00 -0.313 N ATOM 2 H LIG 1 -2.814 -0.864 -1.218 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 12 ATOM 3 C LIG 1 -6.612 0.798 -0.459 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -7.195 -0.480 -0.489 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -6.305 -1.544 -0.633 0.00 0.00 +0.114 A ATOM 6 C LIG 1 -6.836 -2.837 -0.658 0.00 0.00 +0.158 A ATOM 7 C LIG 1 -8.211 -3.118 -0.553 0.00 0.00 +0.038 A ATOM 8 C LIG 1 -9.085 -2.032 -0.437 0.00 0.00 +0.052 A ATOM 9 CL LIG 1 -10.797 -2.236 -0.334 0.00 0.00 -0.083 Cl ATOM 10 F LIG 1 -5.985 -3.872 -0.794 0.00 0.00 -0.203 F ATOM 11 N LIG 1 -4.983 -1.351 -0.747 0.00 0.00 -0.211 NA ATOM 12 C LIG 1 -4.516 -0.103 -0.714 0.00 0.00 +0.218 A ATOM 13 C LIG 1 -8.586 -0.731 -0.406 0.00 0.00 +0.034 A ATOM 14 N LIG 1 -5.286 0.979 -0.586 0.00 0.00 -0.199 NA BRANCH 7 15 ATOM 15 C LIG 1 -8.678 -4.518 -0.572 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -8.934 -5.250 0.627 0.00 0.00 -0.010 A ATOM 17 C LIG 1 -9.395 -6.588 0.528 0.00 0.00 -0.014 A ATOM 18 C LIG 1 -9.660 -7.331 1.691 0.00 0.00 +0.008 A ATOM 19 C LIG 1 -9.476 -6.776 2.956 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -9.022 -5.470 3.074 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -9.585 -7.171 -0.732 0.00 0.00 +0.054 A ATOM 22 C LIG 1 -9.321 -6.451 -1.888 0.00 0.00 +0.118 A ATOM 23 C LIG 1 -8.754 -4.719 1.927 0.00 0.00 +0.009 A ATOM 24 C LIG 1 -8.873 -5.139 -1.822 0.00 0.00 +0.054 A BRANCH 22 25 ATOM 25 O LIG 1 -9.519 -7.076 -3.084 0.00 0.00 -0.507 OA ATOM 26 H LIG 1 -9.237 -6.483 -3.799 0.00 0.00 +0.292 HD ENDBRANCH 22 25 ENDBRANCH 7 15 BRANCH 3 31 ATOM 27 C LIG 1 -8.840 5.747 1.061 0.00 0.00 +0.239 C ATOM 28 N LIG 1 -8.312 4.553 0.586 0.00 0.00 -0.295 N ATOM 29 C LIG 1 -7.893 4.309 -0.806 0.00 0.00 +0.127 C ATOM 30 C LIG 1 -6.901 3.137 -0.947 0.00 0.00 +0.125 C ATOM 31 N LIG 1 -7.445 1.935 -0.280 0.00 0.00 -0.312 N ATOM 32 C LIG 1 -7.625 2.196 1.170 0.00 0.00 +0.125 C ATOM 33 C LIG 1 -8.625 3.348 1.370 0.00 0.00 +0.127 C ATOM 34 O LIG 1 -9.290 5.862 2.201 0.00 0.00 -0.271 OA BRANCH 27 36 ATOM 35 C LIG 1 -9.064 8.150 0.616 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -8.861 6.915 0.137 0.00 0.00 +0.060 C ENDBRANCH 27 36 ENDBRANCH 3 31 ENDBRANCH 1 12 BRANCH 1 37 ATOM 37 C LIG 1 -2.672 1.224 -1.475 0.00 0.00 +0.105 C BRANCH 37 38 ATOM 38 C LIG 1 -1.160 1.160 -1.708 0.00 0.00 +0.034 C BRANCH 38 39 ATOM 39 C LIG 1 -0.365 1.129 -0.392 0.00 0.00 +0.086 C BRANCH 39 40 ATOM 40 N LIG 1 1.094 1.203 -0.523 0.00 0.00 -0.300 NA ATOM 41 C LIG 1 1.600 2.546 -0.840 0.00 0.00 +0.100 C ATOM 42 C LIG 1 3.017 2.558 -1.471 0.00 0.00 +0.100 C ATOM 43 N LIG 1 3.910 1.461 -1.051 0.00 0.00 -0.300 NA ATOM 44 C LIG 1 3.240 0.161 -1.307 0.00 0.00 +0.100 C ATOM 45 C LIG 1 1.687 0.183 -1.390 0.00 0.00 +0.100 C BRANCH 43 46 ATOM 46 C LIG 1 4.293 1.605 0.365 0.00 0.00 +0.086 C BRANCH 46 47 ATOM 47 C LIG 1 5.559 0.812 0.720 0.00 0.00 +0.034 C BRANCH 47 48 ATOM 48 C LIG 1 6.763 1.236 -0.121 0.00 0.00 +0.103 C BRANCH 48 49 ATOM 49 N LIG 1 7.952 0.493 0.295 0.00 0.00 -0.343 N ATOM 50 H LIG 1 8.325 -0.111 -0.447 0.00 0.00 +0.146 HD BRANCH 49 51 ATOM 51 C LIG 1 8.952 1.089 1.057 0.00 0.00 +0.040 A ATOM 52 C LIG 1 10.268 0.644 0.996 0.00 0.00 +0.070 A ATOM 53 C LIG 1 10.889 -0.362 0.129 0.00 0.00 +0.256 C ATOM 54 N LIG 1 12.224 -0.384 0.433 0.00 0.00 -0.222 N ATOM 55 C LIG 1 12.518 0.479 1.452 0.00 0.00 +0.255 C ATOM 56 O LIG 1 13.582 0.676 2.007 0.00 0.00 -0.270 OA ATOM 57 O LIG 1 10.299 -1.010 -0.717 0.00 0.00 -0.269 OA ATOM 58 C LIG 1 11.274 1.163 1.795 0.00 0.00 +0.051 A ATOM 59 C LIG 1 11.039 2.154 2.726 0.00 0.00 +0.014 A ATOM 60 C LIG 1 9.728 2.617 2.833 0.00 0.00 +0.003 A ATOM 61 C LIG 1 8.703 2.085 2.017 0.00 0.00 +0.024 A BRANCH 54 62 ATOM 62 C LIG 1 13.149 -1.347 -0.144 0.00 0.00 +0.171 C ATOM 63 C LIG 1 13.375 -2.499 0.841 0.00 0.00 +0.240 C ATOM 64 O LIG 1 12.614 -2.770 1.767 0.00 0.00 -0.273 OA ATOM 65 N LIG 1 14.486 -3.277 0.602 0.00 0.00 -0.255 N ATOM 66 H LIG 1 14.641 -4.029 1.260 0.00 0.00 +0.158 HD ATOM 67 C LIG 1 15.536 -2.999 -0.239 0.00 0.00 +0.219 C ATOM 68 O LIG 1 16.553 -3.685 -0.231 0.00 0.00 -0.275 OA ATOM 69 C LIG 1 15.348 -1.840 -1.192 0.00 0.00 +0.098 C ATOM 70 C LIG 1 14.490 -0.750 -0.565 0.00 0.00 +0.041 C ENDBRANCH 54 62 ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 43 46 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 15