REMARK Name = BDB039558 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.093 -2.214 -0.431 0.00 0.00 -0.292 NA ATOM 2 C LIG 1 2.685 -1.315 -1.537 0.00 0.00 +0.161 C ATOM 3 C LIG 1 1.208 -1.411 -1.968 0.00 0.00 +0.274 C ATOM 4 F LIG 1 0.928 -0.427 -2.859 0.00 0.00 -0.203 F ATOM 5 F LIG 1 1.014 -2.586 -2.628 0.00 0.00 -0.203 F ATOM 6 C LIG 1 0.289 -1.331 -0.749 0.00 0.00 +0.098 C ATOM 7 C LIG 1 -1.185 -1.420 -1.019 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -1.898 -2.314 -1.822 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -3.294 -2.230 -1.853 0.00 0.00 +0.014 A ATOM 10 C LIG 1 -3.908 -1.260 -1.069 0.00 0.00 +0.045 A ATOM 11 C LIG 1 -5.336 -0.964 -0.912 0.00 0.00 +0.248 C ATOM 12 O LIG 1 -6.233 -1.539 -1.498 0.00 0.00 -0.270 OA ATOM 13 N LIG 1 -5.437 0.064 0.018 0.00 0.00 -0.281 N ATOM 14 C LIG 1 -4.127 0.555 0.435 0.00 0.00 +0.148 C ATOM 15 C LIG 1 -3.201 -0.367 -0.268 0.00 0.00 +0.024 A ATOM 16 C LIG 1 -1.838 -0.451 -0.259 0.00 0.00 +0.130 A ATOM 17 O LIG 1 -0.998 0.344 0.467 0.00 0.00 -0.490 OA ATOM 18 C LIG 1 0.285 0.104 -0.164 0.00 0.00 +0.246 C ATOM 19 C LIG 1 0.697 -2.366 0.334 0.00 0.00 +0.036 C ATOM 20 C LIG 1 2.011 -3.092 0.017 0.00 0.00 +0.086 C ENDROOT BRANCH 13 21 ATOM 21 C LIG 1 -6.690 0.777 0.256 0.00 0.00 +0.163 C ATOM 22 C LIG 1 -6.680 2.161 -0.417 0.00 0.00 +0.240 C ATOM 23 O LIG 1 -6.268 2.364 -1.557 0.00 0.00 -0.273 OA ATOM 24 N LIG 1 -7.130 3.207 0.347 0.00 0.00 -0.255 N ATOM 25 H LIG 1 -7.140 4.096 -0.138 0.00 0.00 +0.158 HD ATOM 26 C LIG 1 -6.849 3.336 1.680 0.00 0.00 +0.219 C ATOM 27 O LIG 1 -6.780 4.442 2.208 0.00 0.00 -0.275 OA ATOM 28 C LIG 1 -6.508 2.070 2.427 0.00 0.00 +0.098 C ATOM 29 C LIG 1 -7.075 0.843 1.734 0.00 0.00 +0.041 C ENDBRANCH 13 21 BRANCH 1 30 ATOM 30 C LIG 1 3.770 -1.527 0.677 0.00 0.00 +0.120 C BRANCH 30 35 ATOM 31 C LIG 1 7.476 3.401 0.112 0.00 0.00 +0.173 C ATOM 32 N LIG 1 6.457 2.405 0.346 0.00 0.00 -0.267 N ATOM 33 C LIG 1 6.538 1.066 0.042 0.00 0.00 +0.069 A ATOM 34 C LIG 1 5.320 0.523 0.446 0.00 0.00 +0.024 A ATOM 35 C LIG 1 5.066 -0.858 0.266 0.00 0.00 -0.023 A ATOM 36 C LIG 1 6.095 -1.631 -0.317 0.00 0.00 +0.005 A ATOM 37 C LIG 1 7.307 -1.065 -0.713 0.00 0.00 +0.002 A ATOM 38 C LIG 1 4.607 1.625 0.974 0.00 0.00 +0.143 A ATOM 39 C LIG 1 7.553 0.298 -0.543 0.00 0.00 +0.028 A ATOM 40 N LIG 1 5.289 2.769 0.909 0.00 0.00 -0.179 NA ENDBRANCH 30 35 ENDBRANCH 1 30 TORSDOF 3