REMARK Name = BDB058409 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.492 -0.030 0.510 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.189 0.255 0.191 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.884 0.292 -0.781 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -2.903 -0.004 1.672 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -0.182 0.565 1.205 0.00 0.00 +0.169 C BRANCH 5 6 ATOM 6 C LIG 1 0.963 1.366 0.545 0.00 0.00 +0.234 C ATOM 7 N LIG 1 1.963 1.780 1.402 0.00 0.00 -0.302 N ATOM 8 H LIG 1 2.011 1.346 2.319 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 0.962 1.657 -0.650 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 3.273 2.172 0.870 0.00 0.00 +0.160 C BRANCH 10 11 ATOM 11 C LIG 1 4.204 0.967 1.142 0.00 0.00 +0.238 C ATOM 12 N LIG 1 5.236 0.849 0.230 0.00 0.00 -0.284 N ATOM 13 H LIG 1 5.241 1.505 -0.552 0.00 0.00 +0.155 HD ATOM 14 O LIG 1 4.005 0.248 2.123 0.00 0.00 -0.273 OA BRANCH 12 15 ATOM 15 C LIG 1 6.280 -0.098 0.228 0.00 0.00 +0.033 A ATOM 16 C LIG 1 6.457 -1.074 1.210 0.00 0.00 +0.023 A ATOM 17 C LIG 1 7.529 -1.969 1.133 0.00 0.00 +0.002 A ATOM 18 C LIG 1 8.432 -1.896 0.075 0.00 0.00 +0.000 A ATOM 19 C LIG 1 8.264 -0.926 -0.909 0.00 0.00 +0.002 A ATOM 20 C LIG 1 7.194 -0.032 -0.832 0.00 0.00 +0.023 A ENDBRANCH 12 15 ENDBRANCH 10 11 BRANCH 10 21 ATOM 21 C LIG 1 3.750 3.446 1.583 0.00 0.00 +0.043 C BRANCH 21 22 ATOM 22 C LIG 1 5.118 3.972 1.157 0.00 0.00 +0.123 C BRANCH 22 23 ATOM 23 C LIG 1 5.202 4.196 -0.324 0.00 0.00 +0.305 C ATOM 24 O LIG 1 5.418 3.322 -1.150 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 4.956 5.463 -0.686 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 5.025 5.473 -1.664 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 10 21 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 0.296 -0.689 1.941 0.00 0.00 +0.152 C BRANCH 27 28 ATOM 28 C LIG 1 1.224 -1.541 1.121 0.00 0.00 +0.307 C ATOM 29 O LIG 1 1.481 -1.435 -0.064 0.00 0.00 -0.251 OA BRANCH 28 30 ATOM 30 O LIG 1 1.795 -2.512 1.862 0.00 0.00 -0.481 OA ATOM 31 H LIG 1 2.406 -2.960 1.239 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 2 5 BRANCH 1 32 ATOM 32 C LIG 1 -3.421 -0.343 -0.679 0.00 0.00 +0.163 C BRANCH 32 33 ATOM 33 N LIG 1 -4.492 -1.191 -0.148 0.00 0.00 -0.299 N ATOM 34 H LIG 1 -4.947 -0.833 0.683 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -4.409 -2.561 -0.239 0.00 0.00 +0.261 C ATOM 36 O LIG 1 -3.583 -3.130 -0.945 0.00 0.00 -0.269 OA BRANCH 35 37 ATOM 37 C LIG 1 -5.359 -3.294 0.569 0.00 0.00 +0.103 A ATOM 38 N LIG 1 -5.332 -4.671 0.624 0.00 0.00 -0.351 N ATOM 39 H LIG 1 -4.663 -5.235 0.115 0.00 0.00 +0.166 HD ATOM 40 C LIG 1 -6.319 -5.154 1.449 0.00 0.00 +0.047 A ATOM 41 C LIG 1 -7.014 -4.051 1.940 0.00 0.00 +0.002 A ATOM 42 C LIG 1 -8.093 -4.263 2.818 0.00 0.00 +0.030 A ATOM 43 C LIG 1 -8.430 -5.574 3.170 0.00 0.00 +0.042 A ATOM 44 C LIG 1 -7.719 -6.662 2.667 0.00 0.00 +0.022 A ATOM 45 CL LIG 1 -9.748 -5.846 4.245 0.00 0.00 -0.084 Cl ATOM 46 C LIG 1 -6.645 -6.472 1.792 0.00 0.00 +0.027 A ATOM 47 C LIG 1 -6.407 -2.891 1.380 0.00 0.00 +0.041 A ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 48 ATOM 48 C LIG 1 -4.008 0.951 -1.258 0.00 0.00 +0.067 C BRANCH 48 52 ATOM 49 C LIG 1 -1.203 2.972 -3.853 0.00 0.00 +0.120 A ATOM 50 C LIG 1 -1.934 1.876 -4.314 0.00 0.00 +0.046 A ATOM 51 C LIG 1 -2.849 1.229 -3.482 0.00 0.00 +0.007 A ATOM 52 C LIG 1 -3.053 1.678 -2.172 0.00 0.00 -0.045 A ATOM 53 C LIG 1 -2.333 2.789 -1.718 0.00 0.00 +0.007 A ATOM 54 C LIG 1 -1.412 3.430 -2.553 0.00 0.00 +0.046 A BRANCH 49 56 ATOM 55 C LIG 1 0.596 4.461 -4.263 0.00 0.00 +0.277 C ATOM 56 O LIG 1 -0.332 3.506 -4.762 0.00 0.00 -0.495 OA ENDBRANCH 49 56 ENDBRANCH 48 52 ENDBRANCH 32 48 ENDBRANCH 1 32 TORSDOF 18