REMARK Name = BDB038093 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.570 -2.144 1.253 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -0.203 -1.916 1.734 0.00 0.00 +0.123 C ATOM 3 C LIG 1 0.250 -0.465 1.445 0.00 0.00 +0.103 C ATOM 4 N LIG 1 0.158 -0.033 0.028 0.00 0.00 -0.298 NA ATOM 5 C LIG 1 -0.794 -0.883 -0.727 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -2.010 -1.332 0.113 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.801 -2.636 2.732 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -4.481 -3.191 3.963 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -5.656 -3.617 5.143 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -3.143 -3.364 4.214 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -2.172 -3.022 3.346 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.544 -2.491 2.171 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.835 -2.309 1.846 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -6.168 -2.434 2.402 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -6.670 -2.095 3.217 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 -10.380 0.368 -1.043 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -9.781 0.044 -2.391 0.00 0.00 +0.293 A ATOM 18 O LIG 1 -10.350 0.451 -3.407 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -8.604 -0.700 -2.421 0.00 0.00 -0.308 N ATOM 20 C LIG 1 -8.021 -1.013 -3.716 0.00 0.00 +0.152 C ATOM 21 C LIG 1 -7.965 -1.153 -1.230 0.00 0.00 +0.052 A ATOM 22 C LIG 1 -8.541 -0.852 0.009 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.933 -1.287 1.199 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -6.729 -2.004 1.184 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -6.174 -2.315 -0.058 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -6.778 -1.895 -1.250 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -9.776 -0.075 0.071 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 -11.536 1.124 -1.085 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 -12.100 1.578 0.139 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 -14.554 3.689 -1.861 0.00 0.00 +0.128 C ATOM 31 N LIG 1 -13.425 2.911 -1.426 0.00 0.00 -0.316 N ATOM 32 H LIG 1 -12.860 2.421 -2.117 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 -13.299 2.491 -0.120 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -14.059 2.836 0.781 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 1.469 -0.003 -0.645 0.00 0.00 +0.100 C BRANCH 35 36 ATOM 36 C LIG 1 2.305 1.237 -0.237 0.00 0.00 +0.100 C BRANCH 36 37 ATOM 37 N LIG 1 3.624 1.299 -0.896 0.00 0.00 -0.298 NA ATOM 38 C LIG 1 4.282 2.606 -0.665 0.00 0.00 +0.103 C ATOM 39 C LIG 1 5.257 2.635 0.533 0.00 0.00 +0.120 C ATOM 40 N LIG 1 6.346 1.656 0.355 0.00 0.00 -0.327 N ATOM 41 C LIG 1 6.022 0.500 -0.508 0.00 0.00 +0.120 C ATOM 42 C LIG 1 4.505 0.186 -0.463 0.00 0.00 +0.103 C BRANCH 40 43 ATOM 43 C LIG 1 7.447 1.639 1.196 0.00 0.00 +0.043 A ATOM 44 C LIG 1 8.697 1.088 0.890 0.00 0.00 +0.070 A ATOM 45 C LIG 1 9.262 0.467 -0.330 0.00 0.00 +0.256 C ATOM 46 N LIG 1 10.558 0.119 -0.056 0.00 0.00 -0.222 N ATOM 47 C LIG 1 10.921 0.492 1.201 0.00 0.00 +0.255 C ATOM 48 O LIG 1 12.002 0.392 1.748 0.00 0.00 -0.270 OA ATOM 49 O LIG 1 8.694 0.285 -1.390 0.00 0.00 -0.269 OA ATOM 50 C LIG 1 9.748 1.108 1.809 0.00 0.00 +0.051 A ATOM 51 C LIG 1 9.653 1.662 3.070 0.00 0.00 +0.014 A ATOM 52 C LIG 1 8.437 2.232 3.407 0.00 0.00 +0.003 A ATOM 53 C LIG 1 7.368 2.224 2.485 0.00 0.00 +0.024 A BRANCH 46 54 ATOM 54 C LIG 1 11.472 -0.527 -0.989 0.00 0.00 +0.171 C ATOM 55 C LIG 1 10.890 -1.872 -1.423 0.00 0.00 +0.240 C ATOM 56 O LIG 1 10.480 -2.708 -0.619 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 10.815 -2.105 -2.773 0.00 0.00 -0.255 N ATOM 58 H LIG 1 10.435 -3.005 -3.035 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 10.738 -1.158 -3.760 0.00 0.00 +0.219 C ATOM 60 O LIG 1 10.373 -1.464 -4.893 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 11.055 0.266 -3.377 0.00 0.00 +0.098 C ATOM 62 C LIG 1 11.943 0.349 -2.148 0.00 0.00 +0.041 C ENDBRANCH 46 54 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 11