REMARK Name = BDB062840 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.344 -1.389 -3.908 0.00 0.00 +0.045 C ATOM 2 C LIG 1 -1.458 -0.514 -3.058 0.00 0.00 -0.029 A ATOM 3 C LIG 1 -1.650 -0.400 -1.660 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -0.737 0.381 -0.944 0.00 0.00 +0.036 A ATOM 5 C LIG 1 0.286 1.085 -1.595 0.00 0.00 +0.042 A ATOM 6 C LIG 1 0.427 1.049 -2.985 0.00 0.00 -0.038 A ATOM 7 C LIG 1 1.489 1.833 -3.700 0.00 0.00 +0.044 C ATOM 8 C LIG 1 -0.444 0.225 -3.703 0.00 0.00 +0.009 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 1.211 1.869 -0.752 0.00 0.00 +0.247 C ATOM 10 N LIG 1 2.417 1.281 -0.392 0.00 0.00 -0.295 N ATOM 11 C LIG 1 3.376 2.072 0.384 0.00 0.00 +0.127 C ATOM 12 C LIG 1 4.823 1.602 0.169 0.00 0.00 +0.124 C ATOM 13 N LIG 1 4.989 0.169 0.546 0.00 0.00 -0.326 N ATOM 14 C LIG 1 3.798 -0.688 0.312 0.00 0.00 +0.124 C ATOM 15 C LIG 1 2.813 -0.098 -0.713 0.00 0.00 +0.127 C ATOM 16 O LIG 1 0.868 2.995 -0.410 0.00 0.00 -0.270 OA BRANCH 13 17 ATOM 17 C LIG 1 6.233 -0.335 0.133 0.00 0.00 +0.049 A ATOM 18 C LIG 1 7.384 -0.274 0.939 0.00 0.00 +0.103 A ATOM 19 C LIG 1 8.622 -0.685 0.430 0.00 0.00 +0.142 A ATOM 20 F LIG 1 9.744 -0.569 1.154 0.00 0.00 -0.204 F ATOM 21 C LIG 1 8.742 -1.195 -0.858 0.00 0.00 +0.040 A ATOM 22 C LIG 1 7.616 -1.290 -1.662 0.00 0.00 +0.005 A ATOM 23 C LIG 1 6.382 -0.855 -1.173 0.00 0.00 +0.024 A BRANCH 18 24 ATOM 24 S LIG 1 7.399 0.259 2.632 0.00 0.00 +0.076 S ATOM 25 O LIG 1 8.207 -0.708 3.356 0.00 0.00 -0.243 OA ATOM 26 N LIG 1 7.713 1.772 2.596 0.00 0.00 -0.248 NA ATOM 27 H LIG 1 8.676 1.919 2.284 0.00 0.00 +0.197 HD ATOM 28 C LIG 1 5.778 0.065 3.312 0.00 0.00 +0.138 C ENDBRANCH 18 24 ENDBRANCH 13 17 ENDBRANCH 5 9 BRANCH 3 29 ATOM 29 N LIG 1 -2.641 -1.166 -1.027 0.00 0.00 -0.341 N ATOM 30 H LIG 1 -3.382 -1.416 -1.678 0.00 0.00 +0.146 HD BRANCH 29 31 ATOM 31 C LIG 1 -3.196 -0.777 0.283 0.00 0.00 +0.073 C ATOM 32 C LIG 1 -3.971 -1.975 0.862 0.00 0.00 +0.041 C ATOM 33 C LIG 1 -5.478 -1.778 0.763 0.00 0.00 +0.107 C ATOM 34 N LIG 1 -5.845 -0.567 1.502 0.00 0.00 -0.329 N ATOM 35 C LIG 1 -5.034 0.641 1.296 0.00 0.00 +0.107 C ATOM 36 C LIG 1 -4.069 0.477 0.130 0.00 0.00 +0.041 C BRANCH 34 37 ATOM 37 C LIG 1 -7.216 -0.347 1.691 0.00 0.00 +0.047 A ATOM 38 C LIG 1 -8.142 -0.040 0.674 0.00 0.00 +0.073 A ATOM 39 C LIG 1 -9.497 0.164 0.988 0.00 0.00 +0.021 A ATOM 40 C LIG 1 -9.943 0.070 2.306 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -9.038 -0.225 3.318 0.00 0.00 +0.002 A ATOM 42 C LIG 1 -7.691 -0.429 3.012 0.00 0.00 +0.024 A BRANCH 38 43 ATOM 43 C LIG 1 -7.750 0.088 -0.700 0.00 0.00 +0.101 C ATOM 44 N LIG 1 -7.449 0.186 -1.818 0.00 0.00 -0.191 NA ENDBRANCH 38 43 ENDBRANCH 34 37 ENDBRANCH 29 31 ENDBRANCH 3 29 TORSDOF 7