REMARK Name = BDB038304 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.900 -0.244 1.614 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -1.739 0.065 0.180 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -0.554 -0.710 -0.438 0.00 0.00 +0.103 C ATOM 4 N LIG 1 0.752 -0.535 0.239 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 0.582 -0.147 1.663 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -0.694 -0.730 2.299 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.628 1.939 2.373 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -4.134 2.694 3.426 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -5.035 3.935 4.205 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -2.856 2.397 3.835 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -2.095 1.433 3.276 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.628 0.755 2.248 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.862 1.002 1.778 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -5.972 2.113 1.963 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -6.219 3.095 1.912 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -11.210 0.665 -0.826 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -10.963 -0.818 -0.962 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -11.907 -1.539 -1.289 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -9.672 -1.300 -0.714 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -8.694 -0.466 -0.072 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -8.976 0.893 0.126 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -8.047 1.737 0.768 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -6.819 1.256 1.237 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -6.564 -0.103 1.065 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -7.476 -0.949 0.417 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -10.249 1.451 -0.318 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -9.384 -2.729 -0.975 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -9.973 -3.632 0.110 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -9.808 -3.197 -2.375 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -12.458 1.089 -1.242 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -12.856 2.421 -0.964 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -15.108 0.705 -0.022 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -15.295 1.907 -0.800 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -16.202 2.058 -1.226 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -14.304 2.647 -1.391 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -14.612 3.512 -2.213 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 C LIG 1 1.655 0.379 -0.478 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 C LIG 1 3.121 0.270 0.011 0.00 0.00 +0.003 C ATOM 39 C LIG 1 4.034 1.304 -0.689 0.00 0.00 +0.005 C ATOM 40 C LIG 1 4.869 0.681 -1.802 0.00 0.00 +0.010 C ATOM 41 C LIG 1 5.789 -0.412 -1.242 0.00 0.00 +0.002 C ATOM 42 C LIG 1 7.257 -0.001 -0.951 0.00 0.00 +0.113 C ATOM 43 N LIG 1 7.665 -1.177 -1.666 0.00 0.00 -0.328 N ATOM 44 C LIG 1 6.411 -1.279 -2.364 0.00 0.00 +0.113 C ATOM 45 C LIG 1 5.168 -1.208 -0.076 0.00 0.00 +0.010 C ATOM 46 C LIG 1 3.649 -1.173 -0.158 0.00 0.00 +0.005 C BRANCH 43 47 ATOM 47 C LIG 1 8.935 -1.572 -2.118 0.00 0.00 +0.045 A ATOM 48 C LIG 1 10.157 -1.196 -1.559 0.00 0.00 +0.071 A ATOM 49 C LIG 1 10.541 -0.303 -0.445 0.00 0.00 +0.256 C ATOM 50 N LIG 1 11.900 -0.406 -0.285 0.00 0.00 -0.222 N ATOM 51 C LIG 1 12.458 -1.185 -1.251 0.00 0.00 +0.255 C ATOM 52 O LIG 1 13.631 -1.442 -1.447 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 9.805 0.431 0.186 0.00 0.00 -0.269 OA ATOM 54 C LIG 1 11.359 -1.710 -2.052 0.00 0.00 +0.054 A ATOM 55 C LIG 1 11.441 -2.589 -3.113 0.00 0.00 +0.052 A ATOM 56 C LIG 1 10.241 -2.967 -3.685 0.00 0.00 +0.126 A ATOM 57 F LIG 1 10.244 -3.821 -4.715 0.00 0.00 -0.205 F ATOM 58 C LIG 1 9.017 -2.480 -3.200 0.00 0.00 +0.062 A BRANCH 50 59 ATOM 59 C LIG 1 12.692 0.405 0.629 0.00 0.00 +0.171 C ATOM 60 C LIG 1 12.739 1.847 0.115 0.00 0.00 +0.240 C ATOM 61 O LIG 1 12.580 2.159 -1.065 0.00 0.00 -0.273 OA ATOM 62 N LIG 1 13.047 2.806 1.055 0.00 0.00 -0.255 N ATOM 63 H LIG 1 13.090 3.759 0.718 0.00 0.00 +0.158 HD ATOM 64 C LIG 1 13.195 2.644 2.409 0.00 0.00 +0.219 C ATOM 65 O LIG 1 13.429 3.606 3.137 0.00 0.00 -0.275 OA ATOM 66 C LIG 1 13.119 1.228 2.937 0.00 0.00 +0.098 C ATOM 67 C LIG 1 12.204 0.369 2.076 0.00 0.00 +0.041 C ENDBRANCH 50 59 ENDBRANCH 43 47 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11